From d21ba130954ce276b235ce8664b5bdc7ef46c1ea Mon Sep 17 00:00:00 2001
From: Alvin Noe Ladines <ladinesalvinnoe@gmail.com>
Date: Tue, 28 Nov 2023 02:02:15 +0100
Subject: [PATCH] Initial commit

---
 .github/workflows/actions.yaml                |     27 +
 .gitignore                                    |    129 +
 LICENSE                                       |    202 +
 README.md                                     |      1 +
 pyproject.toml                                |     60 +
 simulationworkflowschema/__init__.py          |     32 +
 simulationworkflowschema/chemical_reaction.py |    149 +
 simulationworkflowschema/dmft.py              |    155 +
 simulationworkflowschema/elastic.py           |    439 +
 simulationworkflowschema/equation_of_state.py |    197 +
 simulationworkflowschema/general.py           |    254 +
 .../geometry_optimization.py                  |    311 +
 simulationworkflowschema/gw.py                |    130 +
 simulationworkflowschema/max_ent.py           |    109 +
 .../molecular_dynamics.py                     |    963 +
 simulationworkflowschema/phonon.py            |    182 +
 .../photon_polarization.py                    |     69 +
 simulationworkflowschema/single_point.py      |    221 +
 simulationworkflowschema/tb.py                |     98 +
 simulationworkflowschema/thermodynamics.py    |    342 +
 simulationworkflowschema/xs.py                |    134 +
 tests/conftest.py                             |   1134 +
 tests/data/ase/Cu.traj                        |    Bin 0 -> 2750 bytes
 tests/data/elastic/Distorted_Parameters       |    168 +
 tests/data/elastic/Dst01/Dst01-Energy.dat     |     11 +
 tests/data/elastic/Dst02/Dst02-Energy.dat     |     11 +
 tests/data/elastic/Dst03/Dst03-Energy.dat     |     11 +
 tests/data/elastic/ElaStic_2nd.in             |      3 +
 tests/data/elastic/ElaStic_2nd.out            |     72 +
 .../elastic/Energy-vs-Strain/Dst01-Energy.dat |     11 +
 .../elastic/Energy-vs-Strain/Dst01_CVe.dat    |     17 +
 .../elastic/Energy-vs-Strain/Dst01_d2E.dat    |     20 +
 .../elastic/Energy-vs-Strain/Dst02-Energy.dat |     11 +
 .../elastic/Energy-vs-Strain/Dst02_CVe.dat    |     17 +
 .../elastic/Energy-vs-Strain/Dst02_d2E.dat    |     20 +
 .../elastic/Energy-vs-Strain/Dst03-Energy.dat |     11 +
 .../elastic/Energy-vs-Strain/Dst03_CVe.dat    |     17 +
 .../elastic/Energy-vs-Strain/Dst03_d2E.dat    |     20 +
 .../elastic/Energy-vs-Strain/ElaStic_2nd.out  |     72 +
 tests/data/elastic/INFO_ElaStic               |      7 +
 tests/data/elastic/sgroup.out                 |    335 +
 tests/data/gromacs/fe_test/conf.gro           |   1519 +
 tests/data/gromacs/fe_test/confout.gro        |   1519 +
 tests/data/gromacs/fe_test/dhdl.xvg           |     18 +
 tests/data/gromacs/fe_test/ener.edr           |    Bin 0 -> 2748 bytes
 tests/data/gromacs/fe_test/grompp.err         |     85 +
 tests/data/gromacs/fe_test/grompp.mdp         |    342 +
 tests/data/gromacs/fe_test/grompp.out         |      8 +
 tests/data/gromacs/fe_test/mdout.mdp          |    355 +
 tests/data/gromacs/fe_test/mdrun.out          |     70 +
 tests/data/gromacs/fe_test/reference_d.edr    |    Bin 0 -> 7136 bytes
 tests/data/gromacs/fe_test/reference_d.tpr    |    Bin 0 -> 87612 bytes
 tests/data/gromacs/fe_test/reference_d.trr    |    Bin 0 -> 218632 bytes
 tests/data/gromacs/fe_test/reference_d.warn   |     11 +
 tests/data/gromacs/fe_test/reference_s.edr    |    Bin 0 -> 4412 bytes
 tests/data/gromacs/fe_test/reference_s.tpr    |    Bin 0 -> 49708 bytes
 tests/data/gromacs/fe_test/reference_s.trr    |    Bin 0 -> 109392 bytes
 tests/data/gromacs/fe_test/reference_s.warn   |     11 +
 tests/data/gromacs/fe_test/state.cpt          |    Bin 0 -> 37704 bytes
 tests/data/gromacs/fe_test/state_prev.cpt     |    Bin 0 -> 37716 bytes
 tests/data/gromacs/fe_test/topol.top          |    145 +
 tests/data/gromacs/fe_test/topol.tpr          |    Bin 0 -> 49688 bytes
 tests/data/gromacs/fe_test/traj.trr           |    Bin 0 -> 109392 bytes
 .../gromacs/protein_small_nowater/confout.gro |    117 +
 .../gromacs/protein_small_nowater/ener.edr    |    Bin 0 -> 2316 bytes
 .../data/gromacs/protein_small_nowater/md.log |    555 +
 .../gromacs/protein_small_nowater/mdout.mdp   |    329 +
 .../protein_small_nowater.gro                 |    117 +
 .../protein_small_nowater.mdp                 |     58 +
 .../protein_small_nowater.top                 |   1093 +
 .../protein_small_nowater.tpr                 |    Bin 0 -> 34704 bytes
 .../protein_small_nowater.trr                 |    Bin 0 -> 25344 bytes
 .../gromacs/protein_small_nowater/state.cpt   |    Bin 0 -> 3880 bytes
 .../protein_small_nowater/state_prev.cpt      |    Bin 0 -> 4528 bytes
 .../64xmethane/64xmethane-nvt.lammpstrj       |  33229 +++
 tests/data/lammps/64xmethane/log.lammps       |    190 +
 .../data.hexane_cyclohexane                   |   4482 +
 .../hexane_cyclohexane_nvt_20ps.lammpstrj     | 139293 +++++++++
 .../in.hexane_cyclohexane_nvt                 |     52 +
 .../log.hexane_cyclohexane_nvt                |     68 +
 ....hexane_cyclohexane_nvt-thermo_style_multi |   1040 +
 tests/data/phonopy/control.in                 |    115 +
 tests/data/phonopy/geometry.in                |      5 +
 .../phonopy-FHI-aims-displacement-01/aims.sub |     25 +
 .../aims.sub.o449118                          |      0
 .../aims.sub.po449118                         |      9 +
 .../control.in                                |    115 +
 .../geometry.in                               |     13 +
 .../phonopy-FHI-aims-displacement-01.out      |   2442 +
 .../phonopy-FHI-aims-displacement-01/tmp.out  |   2442 +
 tests/data/temp.json                          |      0
 tests/data/vasp/vasprun.xml                   |  13306 +
 tests/data/vasp/vasprun.xml.static            | 221616 +++++++++++++++
 tests/data/vasp_outcar/OUTCAR_broken          |   1253 +
 tests/test_simulationworkflowschema.py        |    440 +
 95 files changed, 432659 insertions(+)
 create mode 100644 .github/workflows/actions.yaml
 create mode 100644 .gitignore
 create mode 100644 LICENSE
 create mode 100644 README.md
 create mode 100644 pyproject.toml
 create mode 100644 simulationworkflowschema/__init__.py
 create mode 100644 simulationworkflowschema/chemical_reaction.py
 create mode 100644 simulationworkflowschema/dmft.py
 create mode 100644 simulationworkflowschema/elastic.py
 create mode 100644 simulationworkflowschema/equation_of_state.py
 create mode 100644 simulationworkflowschema/general.py
 create mode 100644 simulationworkflowschema/geometry_optimization.py
 create mode 100644 simulationworkflowschema/gw.py
 create mode 100644 simulationworkflowschema/max_ent.py
 create mode 100644 simulationworkflowschema/molecular_dynamics.py
 create mode 100644 simulationworkflowschema/phonon.py
 create mode 100644 simulationworkflowschema/photon_polarization.py
 create mode 100644 simulationworkflowschema/single_point.py
 create mode 100644 simulationworkflowschema/tb.py
 create mode 100644 simulationworkflowschema/thermodynamics.py
 create mode 100644 simulationworkflowschema/xs.py
 create mode 100644 tests/conftest.py
 create mode 100644 tests/data/ase/Cu.traj
 create mode 100644 tests/data/elastic/Distorted_Parameters
 create mode 100644 tests/data/elastic/Dst01/Dst01-Energy.dat
 create mode 100644 tests/data/elastic/Dst02/Dst02-Energy.dat
 create mode 100644 tests/data/elastic/Dst03/Dst03-Energy.dat
 create mode 100644 tests/data/elastic/ElaStic_2nd.in
 create mode 100644 tests/data/elastic/ElaStic_2nd.out
 create mode 100644 tests/data/elastic/Energy-vs-Strain/Dst01-Energy.dat
 create mode 100644 tests/data/elastic/Energy-vs-Strain/Dst01_CVe.dat
 create mode 100644 tests/data/elastic/Energy-vs-Strain/Dst01_d2E.dat
 create mode 100644 tests/data/elastic/Energy-vs-Strain/Dst02-Energy.dat
 create mode 100644 tests/data/elastic/Energy-vs-Strain/Dst02_CVe.dat
 create mode 100644 tests/data/elastic/Energy-vs-Strain/Dst02_d2E.dat
 create mode 100644 tests/data/elastic/Energy-vs-Strain/Dst03-Energy.dat
 create mode 100644 tests/data/elastic/Energy-vs-Strain/Dst03_CVe.dat
 create mode 100644 tests/data/elastic/Energy-vs-Strain/Dst03_d2E.dat
 create mode 100644 tests/data/elastic/Energy-vs-Strain/ElaStic_2nd.out
 create mode 100644 tests/data/elastic/INFO_ElaStic
 create mode 100644 tests/data/elastic/sgroup.out
 create mode 100644 tests/data/gromacs/fe_test/conf.gro
 create mode 100644 tests/data/gromacs/fe_test/confout.gro
 create mode 100644 tests/data/gromacs/fe_test/dhdl.xvg
 create mode 100644 tests/data/gromacs/fe_test/ener.edr
 create mode 100644 tests/data/gromacs/fe_test/grompp.err
 create mode 100644 tests/data/gromacs/fe_test/grompp.mdp
 create mode 100644 tests/data/gromacs/fe_test/grompp.out
 create mode 100644 tests/data/gromacs/fe_test/mdout.mdp
 create mode 100644 tests/data/gromacs/fe_test/mdrun.out
 create mode 100644 tests/data/gromacs/fe_test/reference_d.edr
 create mode 100644 tests/data/gromacs/fe_test/reference_d.tpr
 create mode 100644 tests/data/gromacs/fe_test/reference_d.trr
 create mode 100644 tests/data/gromacs/fe_test/reference_d.warn
 create mode 100644 tests/data/gromacs/fe_test/reference_s.edr
 create mode 100644 tests/data/gromacs/fe_test/reference_s.tpr
 create mode 100644 tests/data/gromacs/fe_test/reference_s.trr
 create mode 100644 tests/data/gromacs/fe_test/reference_s.warn
 create mode 100644 tests/data/gromacs/fe_test/state.cpt
 create mode 100644 tests/data/gromacs/fe_test/state_prev.cpt
 create mode 100644 tests/data/gromacs/fe_test/topol.top
 create mode 100644 tests/data/gromacs/fe_test/topol.tpr
 create mode 100644 tests/data/gromacs/fe_test/traj.trr
 create mode 100644 tests/data/gromacs/protein_small_nowater/confout.gro
 create mode 100644 tests/data/gromacs/protein_small_nowater/ener.edr
 create mode 100644 tests/data/gromacs/protein_small_nowater/md.log
 create mode 100644 tests/data/gromacs/protein_small_nowater/mdout.mdp
 create mode 100644 tests/data/gromacs/protein_small_nowater/protein_small_nowater.gro
 create mode 100644 tests/data/gromacs/protein_small_nowater/protein_small_nowater.mdp
 create mode 100644 tests/data/gromacs/protein_small_nowater/protein_small_nowater.top
 create mode 100644 tests/data/gromacs/protein_small_nowater/protein_small_nowater.tpr
 create mode 100644 tests/data/gromacs/protein_small_nowater/protein_small_nowater.trr
 create mode 100644 tests/data/gromacs/protein_small_nowater/state.cpt
 create mode 100644 tests/data/gromacs/protein_small_nowater/state_prev.cpt
 create mode 100644 tests/data/lammps/64xmethane/64xmethane-nvt.lammpstrj
 create mode 100644 tests/data/lammps/64xmethane/log.lammps
 create mode 100644 tests/data/lammps/hexane_cyclohexane/data.hexane_cyclohexane
 create mode 100644 tests/data/lammps/hexane_cyclohexane/hexane_cyclohexane_nvt_20ps.lammpstrj
 create mode 100644 tests/data/lammps/hexane_cyclohexane/in.hexane_cyclohexane_nvt
 create mode 100644 tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt
 create mode 100644 tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt-thermo_style_multi
 create mode 100644 tests/data/phonopy/control.in
 create mode 100644 tests/data/phonopy/geometry.in
 create mode 100644 tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub
 create mode 100644 tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub.o449118
 create mode 100644 tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub.po449118
 create mode 100644 tests/data/phonopy/phonopy-FHI-aims-displacement-01/control.in
 create mode 100644 tests/data/phonopy/phonopy-FHI-aims-displacement-01/geometry.in
 create mode 100644 tests/data/phonopy/phonopy-FHI-aims-displacement-01/phonopy-FHI-aims-displacement-01.out
 create mode 100644 tests/data/phonopy/phonopy-FHI-aims-displacement-01/tmp.out
 create mode 100644 tests/data/temp.json
 create mode 100644 tests/data/vasp/vasprun.xml
 create mode 100644 tests/data/vasp/vasprun.xml.static
 create mode 100644 tests/data/vasp_outcar/OUTCAR_broken
 create mode 100644 tests/test_simulationworkflowschema.py

diff --git a/.github/workflows/actions.yaml b/.github/workflows/actions.yaml
new file mode 100644
index 0000000..deb231a
--- /dev/null
+++ b/.github/workflows/actions.yaml
@@ -0,0 +1,27 @@
+name: install-and-test-workflow
+on: [push]
+jobs:
+  install-and-test:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v3
+    - name: Set up Python 3.9
+      uses: actions/setup-python@v2
+      with:
+        python-version: 3.9
+    - name: Install dependencies
+      run: |
+        pip install --upgrade pip
+        pip install .[dev]
+    - name: mypy
+      run: |
+        python -m mypy --ignore-missing-imports --follow-imports=silent --no-strict-optional simulationworkflowschema tests
+    - name: Test with pytest
+      if: success() || failure()
+      run: |
+        python -m pytest -sv tests
+  ruff:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+      - uses: chartboost/ruff-action@v1
diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000..95c257e
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,129 @@
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+pip-wheel-metadata/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+local_settings.py
+db.sqlite3
+db.sqlite3-journal
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+.python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+.pyenv
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/
diff --git a/LICENSE b/LICENSE
new file mode 100644
index 0000000..d645695
--- /dev/null
+++ b/LICENSE
@@ -0,0 +1,202 @@
+
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+                        http://www.apache.org/licenses/
+
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+      incurred by, or claims asserted against, such Contributor by reason
+      of your accepting any such warranty or additional liability.
+
+   END OF TERMS AND CONDITIONS
+
+   APPENDIX: How to apply the Apache License to your work.
+
+      To apply the Apache License to your work, attach the following
+      boilerplate notice, with the fields enclosed by brackets "[]"
+      replaced with your own identifying information. (Don't include
+      the brackets!)  The text should be enclosed in the appropriate
+      comment syntax for the file format. We also recommend that a
+      file or class name and description of purpose be included on the
+      same "printed page" as the copyright notice for easier
+      identification within third-party archives.
+
+   Copyright [yyyy] [name of copyright owner]
+
+   Licensed under the Apache License, Version 2.0 (the "License");
+   you may not use this file except in compliance with the License.
+   You may obtain a copy of the License at
+
+       http://www.apache.org/licenses/LICENSE-2.0
+
+   Unless required by applicable law or agreed to in writing, software
+   distributed under the License is distributed on an "AS IS" BASIS,
+   WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+   See the License for the specific language governing permissions and
+   limitations under the License.
diff --git a/README.md b/README.md
new file mode 100644
index 0000000..c405eed
--- /dev/null
+++ b/README.md
@@ -0,0 +1 @@
+This is a collection of schemas for various types of simulation workflows.
diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 0000000..89c8e33
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,60 @@
+[build-system]
+requires = ["setuptools"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = 'nomad-schema-plugin-simulation-workflow'
+version = '1.0'
+description = 'Simulation workflow schema plugin for NOMAD.'
+readme = "README.md"
+authors = [{ name = "The NOMAD Authors" }]
+license = { text = "Apache-2.0" }
+dependencies = [
+    "nomad-lab[infrastructure]@git+https://github.com/nomad-coe/nomad.git@develop",
+    "electronicparsers@git+https://github.com/nomad-coe/electronic-parsers.git@develop",
+    "atomisticparsers@git+https://github.com/nomad-coe/atomistic-parsers.git@develop",
+    "workflowparsers@git+https://github.com/nomad-coe/workflow-parsers.git@develop"
+]
+
+[project.urls]
+homepage = "https://github.com/nomad-coe/nomad-schema-simulation-workflow-plugin"
+
+[project.optional-dependencies]
+dev = [
+    'mypy==1.0.1',
+    'pytest==3.10.0',
+    'pytest-timeout==1.4.2',
+    'pytest-cov==2.7.1',
+    'ruff==0.1.4'
+]
+
+
+[tool.ruff]
+include = ["simulationworkflowschema/*.py", "tests/*.py"]
+select = [
+    "E", # pycodestyle
+    "W", # pycodestyle
+    "PL", # pylint
+]
+ignore = [
+    "E501", # Line too long ({width} > {limit} characters)
+    "E701", # Multiple statements on one line (colon)
+    "E731", # Do not assign a lambda expression, use a def
+    "E402",  # Module level import not at top of file
+    "PLR0911", # Too many return statements
+    "PLR0912", # Too many branches
+    "PLR0913", # Too many arguments in function definition
+    "PLR0915", # Too many statements
+    "PLR2004", # Magic value used instead of constant
+    "PLW0603", # Using the global statement
+    "PLW2901", # redefined-loop-name
+    "PLR1714", # consider-using-in
+    "PLR5501", # else-if-used
+]
+fixable = ["ALL"]
+
+[tool.setuptools.packages.find]
+include = ["simulationworkflowschema*"]
+
+[tool.setuptools.package-data]
+nomadschemaesimulationworkflow = ['*/nomad_plugin.yaml']
diff --git a/simulationworkflowschema/__init__.py b/simulationworkflowschema/__init__.py
new file mode 100644
index 0000000..550192f
--- /dev/null
+++ b/simulationworkflowschema/__init__.py
@@ -0,0 +1,32 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD.
+# See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from .single_point import SinglePoint, SinglePointMethod, SinglePointResults
+from .geometry_optimization import GeometryOptimization, GeometryOptimizationMethod, GeometryOptimizationResults
+from .molecular_dynamics import MolecularDynamics, MolecularDynamicsMethod, MolecularDynamicsResults
+from .phonon import Phonon, PhononMethod, PhononResults
+from .equation_of_state import EquationOfState, EquationOfStateMethod, EquationOfStateResults
+from .chemical_reaction import ChemicalReaction, ChemicalReactionMethod, ChemicalReactionResults
+from .elastic import Elastic, ElasticMethod, ElasticResults
+from .tb import TB, TBMethod, TBResults
+from .gw import GW, GWMethod, GWResults
+from .xs import XS, XSMethod, XSResults
+from .dmft import DMFT, DMFTMethod, DMFTResults
+from .max_ent import MaxEnt, MaxEntMethod, MaxEntResults
+from .photon_polarization import PhotonPolarization, PhotonPolarizationMethod, PhotonPolarizationResults
+from .thermodynamics import Thermodynamics, ThermodynamicsMethod, ThermodynamicsResults
diff --git a/simulationworkflowschema/chemical_reaction.py b/simulationworkflowschema/chemical_reaction.py
new file mode 100644
index 0000000..6b68276
--- /dev/null
+++ b/simulationworkflowschema/chemical_reaction.py
@@ -0,0 +1,149 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+
+from nomad.metainfo import SubSection, Section, Quantity, MEnum
+from nomad.datamodel.metainfo.workflow import Task
+from nomad.datamodel.metainfo.simulation.calculation import Calculation
+from .general import (
+    SimulationWorkflowMethod, SimulationWorkflowResults, SimulationWorkflow
+)
+
+
+class ChemicalReactionMethod(SimulationWorkflowMethod):
+
+    m_def = Section(validate=False)
+
+    reaction_type = Quantity(
+        type=MEnum('surface_adsorption'),
+        description='''
+        The type of the chemical reaction.
+        '''
+    )
+
+
+class ChemicalReactionResults(SimulationWorkflowResults):
+
+    reaction_energy = Quantity(
+        type=np.float64,
+        unit='joule',
+        description='''
+        Calculated value of the reaction energy, E_reaction= E_products - E_reactants
+        '''
+    )
+
+    activation_energy = Quantity(
+        type=np.float64,
+        unit='joule',
+        description='''
+        Calculated value of the activation energy, E_activation = E_transitions - E_reactants
+        '''
+    )
+
+
+class ChemicalReaction(SimulationWorkflow):
+
+    method = SubSection(sub_section=ChemicalReactionMethod)
+
+    results = SubSection(sub_section=ChemicalReactionResults)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self.method:
+            self.method = ChemicalReactionMethod()
+
+        if not self.results:
+            self.results = ChemicalReactionResults()
+
+        # identify if input is rectant or product
+        reactants, products, transitions = [], [], []
+        for input in self.inputs:
+            calculation = input.section
+            if calculation.m_def.section_cls != Calculation or not input.name:
+                continue
+            if calculation.m_xpath('energy.total.value') is None:
+                logger.error('Calculation energy required to calculate adsorption energy.')
+                reactants, products, transitions = [], [], []
+                break
+            # TODO resolve reagent type automatically
+            if 'product' in input.name.lower():
+                products.append(calculation)
+            elif 'transition' in input.name.lower():
+                transitions.append(calculation)
+            elif 'reactant' in input.name.lower():
+                reactants.append(calculation)
+
+        def get_lattices(calculations):
+            lattices = []
+            for calculation in calculations:
+                dimensionality = calculation.m_parent.m_parent.m_xpath('results.material.dimensionality')
+                if not dimensionality or dimensionality == '0D':
+                    continue
+                lattice = calculation.m_xpath('system_ref.atoms.lattice_vectors')
+                if lattice is not None:
+                    lattices.append(lattice)
+            return lattices
+
+        # check compatibiliy of cell sizes
+        reactant_lattices = get_lattices(reactants)
+        for reference_lattice in reactant_lattices:
+            for lattice in get_lattices(products):
+                array_equal = np.isclose(reference_lattice, lattice, atol=0, rtol=1e-6)
+                if not array_equal[np.where((reference_lattice != 0) & (lattice != 0))].all():
+                    logger.error('Reactant and product lattices do not match.')
+                    reactants, products = [], []
+                    break
+            for lattice in get_lattices(transitions):
+                array_equal = np.isclose(reference_lattice, lattice, atol=0, rtol=1e-6)
+                if not array_equal[np.where((reference_lattice != 0) & (lattice != 0))].all():
+                    logger.error('Reactant and transition state lattices do not match.')
+                    transitions = []
+                    break
+
+        def get_labels(calculations):
+            atom_labels = []
+            for calculation in calculations:
+                labels = calculation.m_xpath('system_ref.atoms.labels')
+                if labels:
+                    atom_labels.extend(labels)
+            return sorted(atom_labels)
+
+        # check consistency of composition, i.e. sum of species in reactants should equal
+        # products and transition state
+        reactants_labels = get_labels(reactants)
+        if reactants_labels != get_labels(products):
+            logger.error('Inconsistent composition of reactants and products.')
+            reactants, products = [], []
+        if transitions and reactants_labels != get_labels(transitions):
+            logger.error('Inconsistent composition of reactants and transition states.')
+            transitions = []
+
+        energy_reactants = np.sum([calc.energy.total.value.magnitude for calc in reactants])
+        energy_products = np.sum([calc.energy.total.value.magnitude for calc in products])
+        energy_transitions = np.sum([calc.energy.total.value.magnitude for calc in transitions])
+
+        if reactants and products:
+            self.results.reaction_energy = energy_products - energy_reactants
+
+        if reactants and transitions:
+            self.results.activation_energy = energy_transitions - energy_reactants
+
+        # create task for calculating reaction energy
+        self.tasks.append(Task(
+            name='Calculation of reaction energy.', inputs=self.inputs, outputs=self.outputs))
diff --git a/simulationworkflowschema/dmft.py b/simulationworkflowschema/dmft.py
new file mode 100644
index 0000000..3c38932
--- /dev/null
+++ b/simulationworkflowschema/dmft.py
@@ -0,0 +1,155 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from nomad.metainfo import SubSection, Quantity, Reference
+from nomad.datamodel.metainfo.simulation.method import (
+    XCFunctional, BasisSetContainer, TB as TBMethodology,
+    DMFT as DMFTMethodology
+)
+from nomad.datamodel.metainfo.simulation.calculation import (
+    BandGap, Dos, BandStructure, GreensFunctions
+)
+from .general import SimulationWorkflowResults, SimulationWorkflowMethod, SerialSimulation
+
+
+class DMFTResults(SimulationWorkflowResults):
+    '''Groups DFT, TB and DMFT outputs: band gaps (all), DOS (DFT, TB), band
+    structures (DFT, TB), Greens functions (DMFT). The ResultsNormalizer takes care
+    of adding a label 'DFT', 'PROJECTION, or 'DMFT' in the method `get_dmft_workflow_properties`.
+    '''
+
+    band_gap_dft = Quantity(
+        type=Reference(BandGap),
+        shape=['*'],
+        description='''
+        DFT band gap.
+        ''')
+
+    band_gap_tb = Quantity(
+        type=Reference(BandGap),
+        shape=['*'],
+        description='''
+        TB band gap.
+        ''')
+
+    band_gap_dmft = Quantity(
+        type=Reference(BandGap),
+        shape=['*'],
+        description='''
+        DMFT band gap.
+        ''')
+
+    band_structure_dft = Quantity(
+        type=Reference(BandStructure),
+        shape=['*'],
+        description='''
+        Ref to the DFT band structure.
+        ''')
+
+    dos_dft = Quantity(
+        type=Reference(Dos),
+        shape=['*'],
+        description='''
+        Ref to the DFT density of states.
+        ''')
+
+    band_structure_tb = Quantity(
+        type=Reference(BandStructure),
+        shape=['*'],
+        description='''
+        Ref to the TB band structure.
+        ''')
+
+    dos_tb = Quantity(
+        type=Reference(Dos),
+        shape=['*'],
+        description='''
+        Ref to the TB density of states.
+        ''')
+
+    greens_functions_dmft = Quantity(
+        type=Reference(GreensFunctions),
+        shape=['*'],
+        description='''
+        Ref to the DMFT Greens functions.
+        ''')
+
+
+class DMFTMethod(SimulationWorkflowMethod):
+    '''Groups DFT, TB and DMFT input methodologies: starting XC functional, electrons
+    representation (basis set), TB method reference, DMFT method reference.
+    '''
+
+    starting_point = Quantity(
+        type=Reference(XCFunctional),
+        description='''
+        Starting point (XC functional or HF) used.
+        ''')
+
+    electrons_representation = Quantity(
+        type=Reference(BasisSetContainer),
+        description='''
+        Basis set used.
+        ''')
+
+    tb_method_ref = Quantity(
+        type=Reference(TBMethodology),
+        description='''
+        TB methodology reference.
+        ''')
+
+    dmft_method_ref = Quantity(
+        type=Reference(DMFTMethodology),
+        description='''
+        DMFT methodology reference.
+        ''')
+
+
+class DMFT(SerialSimulation):
+    '''The DMFT workflow is generated in an extra EntryArchive IF both the TB SinglePoint
+    and the DMFT SinglePoint EntryArchives are present in the upload.
+    '''
+    # TODO extend to reference a DFT SinglePoint.
+
+    method = SubSection(sub_section=DMFTMethod)
+
+    results = SubSection(sub_section=DMFTResults)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if len(self.tasks) != 2:
+            logger.error('Expected two tasks: TB and DMFT SinglePoint tasks')
+            return
+
+        proj_task = self.tasks[0]
+        dmft_task = self.tasks[1]
+
+        if not self.results:
+            self.results = DMFTResults()
+
+        for name, section in self.results.m_def.all_quantities.items():
+            calc_name = '_'.join(name.split('_')[:-1])
+            if calc_name in ['dos', 'band_structure']:
+                calc_name = f'{calc_name}_electronic'
+            calc_section = []
+            if 'tb' in name:
+                calc_section = getattr(proj_task.outputs[-1].section, calc_name)
+            elif 'dmft' in name:
+                calc_section = getattr(dmft_task.outputs[-1].section, calc_name)
+            if calc_section:
+                self.results.m_set(section, calc_section)
diff --git a/simulationworkflowschema/elastic.py b/simulationworkflowschema/elastic.py
new file mode 100644
index 0000000..7420905
--- /dev/null
+++ b/simulationworkflowschema/elastic.py
@@ -0,0 +1,439 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+
+from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import SubSection, Section, Quantity
+from nomad.datamodel.metainfo.workflow import Link
+from .general import (
+    SimulationWorkflowMethod, SimulationWorkflowResults, ParallelSimulation,
+    WORKFLOW_METHOD_NAME, WORKFLOW_RESULTS_NAME
+)
+from .thermodynamics import ThermodynamicsResults
+
+
+class StrainDiagrams(ArchiveSection):
+    '''
+    Section containing the information regarding the elastic strains.
+    '''
+
+    m_def = Section(
+        validate=False)
+
+    type = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Kind of strain diagram. Possible values are: energy; cross-validation (cross-
+        validation error); d2E (second derivative of the energy wrt the strain)
+        ''')
+
+    n_eta = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Number of strain values used in the strain diagram
+        ''')
+
+    n_deformations = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Number of deformations.
+        ''')
+
+    value = Quantity(
+        type=np.float64,
+        shape=['n_deformations', 'n_eta'],
+        description='''
+        Values of the energy(units:J)/d2E(units:Pa)/cross-validation (depending on the
+        value of strain_diagram_type)
+        ''')
+
+    eta = Quantity(
+        type=np.float64,
+        shape=['n_deformations', 'n_eta'],
+        description='''
+        eta values used the strain diagrams
+        ''')
+
+    stress_voigt_component = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Voigt component corresponding to the strain diagram
+        ''')
+
+    polynomial_fit_order = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Order of the polynomial fit
+        ''')
+
+
+class ElasticMethod(SimulationWorkflowMethod):
+
+    energy_stress_calculator = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Name of program used to calculate energy or stress.
+        ''')
+
+    calculation_method = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Method used to calculate elastic constants, can either be energy or stress.
+        ''')
+
+    elastic_constants_order = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Order of the calculated elastic constants.
+        ''')
+
+    fitting_error_maximum = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Maximum error in polynomial fit.
+        ''')
+
+    strain_maximum = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Maximum strain applied to crystal.
+        ''')
+
+
+class ElasticResults(ThermodynamicsResults):
+
+    n_deformations = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Number of deformed structures used to calculate the elastic constants. This is
+        determined by the symmetry of the crystal.
+        ''')
+
+    deformation_types = Quantity(
+        type=np.str_,
+        shape=['n_deformations', 6],
+        description='''
+        deformation types
+        ''')
+
+    n_strains = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        number of equally spaced strains applied to each deformed structure, which are
+        generated between the maximum negative strain and the maximum positive one.
+        ''')
+
+    is_mechanically_stable = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Indicates if structure is mechanically stable from the calculated values of the
+        elastic constants.
+        ''')
+
+    elastic_constants_notation_matrix_second_order = Quantity(
+        type=np.str_,
+        shape=[6, 6],
+        description='''
+        Symmetry of the second-order elastic constant matrix in Voigt notation
+        ''')
+
+    elastic_constants_matrix_second_order = Quantity(
+        type=np.float64,
+        shape=[6, 6],
+        unit='pascal',
+        description='''
+        2nd order elastic constant (stiffness) matrix in pascals
+        ''')
+
+    elastic_constants_matrix_third_order = Quantity(
+        type=np.float64,
+        shape=[6, 6, 6],
+        unit='pascal',
+        description='''
+        3rd order elastic constant (stiffness) matrix in pascals
+        ''')
+
+    compliance_matrix_second_order = Quantity(
+        type=np.float64,
+        shape=[6, 6],
+        unit='1 / pascal',
+        description='''
+        Elastic compliance matrix in 1/GPa
+        ''')
+
+    elastic_constants_gradient_matrix_second_order = Quantity(
+        type=np.float64,
+        shape=[18, 18],
+        unit='newton',
+        description='''
+        gradient of the 2nd order elastic constant (stiffness) matrix in newton
+        ''')
+
+    bulk_modulus_voigt = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        Voigt bulk modulus
+        ''')
+
+    shear_modulus_voigt = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        Voigt shear modulus
+        ''')
+
+    bulk_modulus_reuss = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        Reuss bulk modulus
+        ''')
+
+    shear_modulus_reuss = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        Reuss shear modulus
+        ''')
+
+    bulk_modulus_hill = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        Hill bulk modulus
+        ''')
+
+    shear_modulus_hill = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        Hill shear modulus
+        ''')
+
+    young_modulus_voigt = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        Voigt Young modulus
+        ''')
+
+    poisson_ratio_voigt = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Voigt Poisson ratio
+        ''')
+
+    young_modulus_reuss = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        Reuss Young modulus
+        ''')
+
+    poisson_ratio_reuss = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Reuss Poisson ratio
+        ''')
+
+    young_modulus_hill = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        Hill Young modulus
+        ''')
+
+    poisson_ratio_hill = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Hill Poisson ratio
+        ''')
+
+    elastic_anisotropy = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Elastic anisotropy
+        ''')
+
+    pugh_ratio_hill = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Pugh ratio defined as the ratio between the shear modulus and bulk modulus
+        ''')
+
+    debye_temperature = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='kelvin',
+        description='''
+        Debye temperature
+        ''')
+
+    speed_sound_transverse = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='meter / second',
+        description='''
+        Speed of sound along the transverse direction
+        ''')
+
+    speed_sound_longitudinal = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='meter / second',
+        description='''
+        Speed of sound along the longitudinal direction
+        ''')
+
+    speed_sound_average = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='meter / second',
+        description='''
+        Average speed of sound
+        ''')
+
+    eigenvalues_elastic = Quantity(
+        type=np.float64,
+        shape=[6],
+        unit='pascal',
+        description='''
+        Eigenvalues of the stiffness matrix
+        ''')
+
+    strain_diagrams = SubSection(
+        sub_section=StrainDiagrams.m_def,
+        repeats=True)
+
+
+class Elastic(ParallelSimulation):
+
+    method = SubSection(sub_section=ElasticMethod)
+
+    results = SubSection(sub_section=ElasticResults)
+
+    def _resolve_mechanical_stability(self):
+        spacegroup, c = None, None
+        try:
+            spacegroup = self._systems[-1].symmetry[-1].space_group_number
+            c = self.results.elastic_constants_matrix_second_order
+        except Exception:
+            return False
+
+        if c is None or spacegroup is None:
+            return False
+
+        # see Phys. Rev B 90, 224104 (2014)
+        res = False
+        if spacegroup <= 2:  # Triclinic
+            res = np.count_nonzero(c < 0)
+        elif spacegroup <= 15:  # Monoclinic
+            res = np.count_nonzero(c < 0)
+        elif spacegroup <= 74:  # Orthorhombic
+            res =\
+                c[0][0] > 0 and c[0][0] * c[1][1] > c[0][1] ** 2 and\
+                c[0][0] * c[1][1] * c[2][2] + 2 * c[0][1] * c[0][2] * c[1][2] -\
+                c[0][0] * c[1][2] ** 2 - c[1][1] * c[0][2] ** 2 - c[2][2] * c[0][1] ** 2 > 0 and\
+                c[3][3] > 0 and c[4][4] > 0 and c[5][5] > 0
+        elif spacegroup <= 88:  # Tetragonal II
+            res =\
+                c[0][0] > abs(c[0][1]) and\
+                2 * c[0][2] ** 2 < c[2][2] * (c[0][0] + c[0][1])
+        elif spacegroup <= 142:  # Tetragonal I
+            res =\
+                c[0][0] > abs(c[0][1]) and\
+                2 * c[0][2] ** 2 < c[2][2] * (c[0][0] + c[0][1]) and\
+                c[3][3] > 0 and c[5][5] > 0
+        elif spacegroup <= 148:  # rhombohedral II
+            res =\
+                c[0][0] > abs(c[0][1]) and c[3][3] > 0 and\
+                c[0][2] ** 2 < (0.5 * c[2][2] * (c[0][0] + c[0][1])) and\
+                c[0][3] ** 2 + c[0][4] ** 2 < 0.5 * c[3][3] * (c[0][0] - c[0][1])
+        elif spacegroup <= 167:  # rhombohedral I
+            res =\
+                c[0][0] > abs(c[0][1]) and c[3][3] > 0 and\
+                c[0][2] ** 2 < 0.5 * c[2][2] * (c[0][0] + c[0][1]) and\
+                c[0][3] ** 2 < 0.5 * c[3][3] * (c[0][0] - c[0][1])
+        elif spacegroup <= 194:  # hexagonal I
+            res =\
+                c[0][0] > abs(c[0][1]) and\
+                2 * c[0][2] ** 2 < c[2][2] * (c[0][0] + c[0][1]) and\
+                c[3][3] > 0 and c[5][5] > 0
+        else:  # cubic
+            res = c[0][0] - c[0][1] > 0 and c[0][0] + 2 * c[0][1] > 0 and c[3][3] > 0
+
+        return res
+
+    def _get_maximum_fit_error(self):
+        max_error = 0.0
+        if len(self._calculations) == 0:
+            return max_error
+
+        for diagram in self.results.strain_diagrams:
+            if diagram.type == 'cross-validation':
+                error = np.amax(diagram.value)
+                max_error = error if error > max_error else max_error
+
+        return max_error
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self.method:
+            self.method = ElasticMethod()
+            self.inputs.append(Link(name=WORKFLOW_METHOD_NAME, section=self.method))
+
+        if not self.results:
+            self.results = ElasticResults()
+            self.outputs.append(Link(name=WORKFLOW_RESULTS_NAME, section=self.results))
+
+        if self.results.is_mechanically_stable is None:
+            self.results.is_mechanically_stable = bool(self._resolve_mechanical_stability())
+
+        if self.method.fitting_error_maximum is None:
+            self.method.fitting_error_maximum = self._get_maximum_fit_error()
+
+        SimulationWorkflowResults.normalize(self.results, archive, logger)
diff --git a/simulationworkflowschema/equation_of_state.py b/simulationworkflowschema/equation_of_state.py
new file mode 100644
index 0000000..8249c7d
--- /dev/null
+++ b/simulationworkflowschema/equation_of_state.py
@@ -0,0 +1,197 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+from ase.eos import EquationOfState as aseEOS
+
+from nomad.atomutils import get_volume
+from nomad.datamodel.data import ArchiveSection
+from nomad.units import ureg
+from nomad.metainfo import SubSection, Section, Quantity
+from nomad.datamodel.metainfo.workflow import Link
+from .general import (
+    SimulationWorkflowMethod, SimulationWorkflowResults, ParallelSimulation,
+    WORKFLOW_METHOD_NAME, WORKFLOW_RESULTS_NAME
+)
+
+
+class EquationOfStateMethod(SimulationWorkflowMethod):
+
+    energy_calculator = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Name of program used to calculate energy.
+        ''')
+
+
+class EOSFit(ArchiveSection):
+    '''
+    Section containing results of an equation of state fit.
+    '''
+
+    m_def = Section(validate=False)
+
+    function_name = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Specifies the function used to perform the fitting of the volume-energy data. Value
+        can be one of birch_euler, birch_lagrange, birch_murnaghan, mie_gruneisen,
+        murnaghan, pack_evans_james, poirier_tarantola, tait, vinet.
+        ''')
+
+    fitted_energies = Quantity(
+        type=np.float64,
+        shape=['n_points'],
+        unit='joule',
+        description='''
+        Array of the fitted energies corresponding to each volume.
+        ''')
+
+    bulk_modulus = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        Calculated value of the bulk modulus by fitting the volume-energy data.
+        ''')
+
+    bulk_modulus_derivative = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Calculated value of the pressure derivative of the bulk modulus.
+        ''')
+
+    equilibrium_volume = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='m ** 3',
+        description='''
+        Calculated value of the equilibrium volume by fitting the volume-energy data.
+        ''')
+
+    equilibrium_energy = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description='''
+        Calculated value of the equilibrium energy by fitting the volume-energy data.
+        ''')
+
+    rms_error = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Root-mean squared value of the error in the fitting.
+        ''')
+
+
+class EquationOfStateResults(SimulationWorkflowResults):
+
+    n_points = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Number of volume-energy pairs in data.
+        ''')
+
+    volumes = Quantity(
+        type=np.float64,
+        shape=['n_points'],
+        unit='m ** 3',
+        description='''
+        Array of volumes per atom for which the energies are evaluated.
+        ''')
+
+    energies = Quantity(
+        type=np.float64,
+        shape=['n_points'],
+        unit='joule',
+        description='''
+        Array of energies corresponding to each volume.
+        ''')
+
+    eos_fit = SubSection(sub_section=EOSFit.m_def, repeats=True)
+
+
+class EquationOfState(ParallelSimulation):
+
+    method = SubSection(sub_section=EquationOfStateMethod)
+
+    results = SubSection(sub_section=EquationOfStateResults)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self.method:
+            self.method = EquationOfStateMethod()
+            self.inputs.append(Link(name=WORKFLOW_METHOD_NAME, section=self.method))
+
+        if not self.results:
+            self.results = EquationOfStateResults()
+            self.outputs.append(Link(name=WORKFLOW_RESULTS_NAME, section=self.results))
+
+        if not self._calculations:
+            return
+
+        if self.results.energies is None:
+            try:
+                self.results.energies = [calc.energy.total.value.magnitude for calc in self._calculations]
+            except Exception:
+                pass
+
+        if self.results.volumes is None:
+            try:
+                volumes = []
+                unit = 1
+                for system in self._systems:
+                    if system.atoms.lattice_vectors is not None:
+                        cell = system.atoms.lattice_vectors.magnitude
+                        unit = system.atoms.lattice_vectors.units
+                        volumes.append(get_volume(cell))
+                self.results.volumes = np.array(volumes) * unit ** 3
+            except Exception:
+                pass
+
+        if not self.results.eos_fit:
+            function_name_map = {
+                'birch_murnaghan': 'birchmurnaghan', 'pourier_tarantola': 'pouriertarantola',
+                'vinet': 'vinet', 'murnaghan': 'murnaghan', 'birch_euler': 'birch'
+            }
+            if self.results.volumes is not None and self.results.energies is not None:
+                # convert to ase units in order for function optimization to work
+                volumes = self.results.volumes.to('angstrom ** 3').magnitude
+                energies = self.results.energies.to('eV').magnitude
+                for function_name, ase_name in function_name_map.items():
+                    try:
+                        eos = aseEOS(volumes, energies, ase_name)
+                        eos.fit()
+                        fitted_energies = eos.func(volumes, *eos.eos_parameters)
+                        rms_error = np.sqrt(np.mean((fitted_energies - energies) ** 2))
+                        eos_fit = EOSFit(
+                            function_name=function_name,
+                            fitted_energies=fitted_energies * ureg.eV,
+                            bulk_modulus=eos.B * ureg.eV / ureg.angstrom ** 3,
+                            equilibrium_volume=eos.v0 * ureg.angstrom ** 3,
+                            equilibrium_energy=eos.e0 * ureg.eV,
+                            rms_error=rms_error
+                        )
+                        self.results.eos_fit.append(eos_fit)
+                    except Exception:
+                        self.logger.warning('EOS fit not succesful.')
diff --git a/simulationworkflowschema/general.py b/simulationworkflowschema/general.py
new file mode 100644
index 0000000..8be564a
--- /dev/null
+++ b/simulationworkflowschema/general.py
@@ -0,0 +1,254 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from typing import List
+import numpy as np
+
+from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import SubSection, Section, Quantity, Reference
+from nomad.datamodel.metainfo.common import FastAccess
+from nomad.datamodel.metainfo.workflow import Workflow, Link, Task
+from nomad.datamodel.metainfo.simulation.method import Method
+from nomad.datamodel.metainfo.simulation.system import System
+from nomad.datamodel.metainfo.simulation.calculation import Calculation
+
+
+def resolve_difference(values):
+    delta_values = None
+
+    for n in range(-1, -len(values), -1):
+        a = values[n]
+        b = values[n - 1]
+        if a is None or b is None:
+            continue
+        delta_values = abs(a - b)
+        if delta_values != 0.0:
+            break
+
+    return delta_values
+
+
+INPUT_SYSTEM_NAME = 'Input system'
+OUTPUT_SYSTEM_NAME = 'Output system'
+INPUT_METHOD_NAME = 'Input method'
+INPUT_CALCULATION_NAME = 'Input calculation'
+OUTPUT_CALCULATION_NAME = 'Output calculation'
+WORKFLOW_METHOD_NAME = 'Workflow method'
+WORKFLOW_RESULTS_NAME = 'Workflow results'
+
+
+class SimulationWorkflowMethod(ArchiveSection):
+
+    m_def = Section(validate=False)
+
+    def normalize(self, archive, logger):
+        pass
+
+
+class SimulationWorkflowResults(ArchiveSection):
+
+    m_def = Section(validate=False)
+
+    calculation_result_ref = Quantity(
+        type=Reference(Calculation.m_def),
+        shape=[],
+        description='''
+        Reference to calculation result. In the case of serial workflows, this corresponds
+        to the final step in the simulation. For the parallel case, it refers to the reference calculation.
+        ''',
+        categories=[FastAccess])
+
+    n_calculations = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of calculations in workflow.
+        ''')
+
+    calculations_ref = Quantity(
+        type=Reference(Calculation.m_def),
+        shape=['n_calculations'],
+        description='''
+        List of references to each calculation section in the simulation.
+        ''')
+
+    def normalize(self, archive, logger):
+        calculations = []
+        try:
+            calculations = archive.run[0].calculation
+        except Exception:
+            return
+
+        if not calculations:
+            return
+
+        if not self.calculation_result_ref:
+            self.calculation_result_ref = calculations[-1]
+
+        if not self.calculations_ref:
+            self.calculations_ref = calculations
+
+
+class SimulationWorkflow(Workflow):
+
+    method = SubSection(sub_section=SimulationWorkflowMethod)
+
+    results = SubSection(sub_section=SimulationWorkflowResults, categories=[FastAccess])
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        self._calculations: List[Calculation] = []
+        self._systems: List[System] = []
+        self._methods: List[Method] = []
+        try:
+            self._calculations = archive.run[-1].calculation
+            self._systems = archive.run[-1].system
+            self._methods = archive.run[-1].method
+        except Exception:
+            logger.warning('System, method and calculation required for normalization.')
+            pass
+
+        if not self._calculations:
+            return
+
+        if not self.inputs:
+            if self._systems:
+                self.m_add_sub_section(
+                    Workflow.inputs, Link(name=INPUT_SYSTEM_NAME, section=self._systems[0]))
+
+            if self.method is not None:
+                self.m_add_sub_section(
+                    Workflow.inputs, Link(name=WORKFLOW_METHOD_NAME, section=self.method))
+
+        for link in self.inputs:
+            if isinstance(link.section, System):
+                self.input_structure = link.section
+                break
+
+        if not self.outputs:
+            if self._calculations:
+                self.m_add_sub_section(
+                    Workflow.outputs, Link(name=OUTPUT_CALCULATION_NAME, section=self._calculations[-1]))
+
+            if self.results is not None:
+                self.m_add_sub_section(
+                    Workflow.outputs, Link(name=WORKFLOW_RESULTS_NAME, section=self.results))
+
+        if not self.tasks:
+            current_step = 1
+            current_time = None
+            inputs = []
+            add_inputs, add_outputs = False, False
+            tasks = []
+            for n, calc in enumerate(self._calculations):
+                if calc.time_physical is None or calc.time_calculation is None:
+                    # all calculation sections should have time info inorder to create workflow tasks
+                    tasks = []
+                    break
+
+                task = Task(outputs=[Link(name=OUTPUT_CALCULATION_NAME, section=calc)])
+                # successive tasks in serial if overlap in time duration exists
+                if current_time is None:
+                    current_time = calc.time_physical
+                start_time = calc.time_physical - calc.time_calculation
+                if start_time and (start_time > current_time or np.isclose(start_time, current_time)):
+                    task.inputs = inputs
+                    inputs = []
+                    current_step += 1
+                else:
+                    if tasks:
+                        for input in tasks[-1].inputs:
+                            if input.name == INPUT_METHOD_NAME:
+                                continue
+                            task.m_add_sub_section(Task.inputs, input)
+                if calc.method_ref:
+                    task.m_add_sub_section(Task.inputs, Link(name=INPUT_METHOD_NAME, section=calc.method_ref))
+                if calc.system_ref:
+                    inputs.append(Link(name=INPUT_SYSTEM_NAME, section=calc.system_ref))
+                    task.m_add_sub_section(Task.outputs, Link(name=OUTPUT_SYSTEM_NAME, section=calc.system_ref))
+                else:
+                    inputs.append(Link(name=INPUT_CALCULATION_NAME, section=calc))
+                task.name = f'Step {current_step}'
+                tasks.append(task)
+                current_time = max(current_time, calc.time_physical)
+                # add input if first calc in tasks
+                add_inputs = add_inputs or n == 0
+                # add output if last calc in tasks
+                add_outputs = add_outputs or n == len(self._calculations) - 1
+            for task in tasks:
+                # add workflow inputs to first parallel tasks
+                if task.name == 'Step 1' and add_inputs:
+                    task.inputs.extend([input for input in self.inputs if input not in task.inputs])
+                # add outputs of last parallel tasks to workflow outputs
+                if task.name == f'Step {current_step}' and add_outputs:
+                    self.outputs.extend([output for output in task.outputs if output not in self.outputs])
+
+            self.tasks = tasks
+
+
+
+class ParallelSimulation(SimulationWorkflow):
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self.tasks:
+            for n, calculation in enumerate(self._calculations):
+                inputs, outputs = [], [Link(name=OUTPUT_CALCULATION_NAME, section=calculation)]
+                if self._calculations[n].system_ref:
+                    inputs.append(Link(name=INPUT_SYSTEM_NAME, section=self._calculations[n].system_ref))
+                elif len(self._calculations) == len(self._systems):
+                    inputs.append(Link(name=INPUT_SYSTEM_NAME, section=self._systems[n]))
+                else:
+                    continue
+                if self._calculations[n].method_ref:
+                    inputs.append(Link(name=INPUT_METHOD_NAME, section=self._calculations[n].method_ref))
+                elif len(self._calculations) == len(self._methods):
+                    inputs.append(Link(name=INPUT_METHOD_NAME, section=self._methods[n]))
+                elif len(self._methods) == 1:
+                    inputs.append(Link(name=INPUT_METHOD_NAME, section=self._methods[0]))
+                self.tasks.append(Task(name=f'Calculation {n}', inputs=inputs, outputs=outputs))
+
+
+class SerialSimulation(SimulationWorkflow):
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self.tasks:
+            previous_structure = None
+            for n, calculation in enumerate(self._calculations):
+                inputs, outputs = [], [Link(name=OUTPUT_CALCULATION_NAME, section=calculation)]
+                if calculation.system_ref:
+                    input_structure = self.input_structure if n == 0 else self._calculations[n - 1].system_ref
+                    if not input_structure:
+                        input_structure = previous_structure
+                    if input_structure:
+                        inputs.append(Link(name=INPUT_SYSTEM_NAME, section=input_structure))
+                    previous_structure = calculation.system_ref
+                    outputs.append(Link(name=OUTPUT_SYSTEM_NAME, section=calculation.system_ref))
+                elif len(self._calculations) == len(self._systems):
+                    inputs.append(Link(name=INPUT_SYSTEM_NAME, section=self.input_structure if n == 0 else self._systems[n - 1]))
+                    outputs.append(Link(name=OUTPUT_SYSTEM_NAME, section=self._systems[n]))
+                else:
+                    continue
+                if calculation.method_ref:
+                    inputs.append(Link(name=INPUT_METHOD_NAME, section=calculation.method_ref))
+                elif len(self._calculations) == len(self._methods):
+                    inputs.append(Link(name=INPUT_METHOD_NAME, section=self._methods[n]))
+                elif len(self._methods) == 1:
+                    inputs.append(Link(name=INPUT_METHOD_NAME, section=self._methods[0]))
+                self.tasks.append(Task(name=f'Step {n}', inputs=inputs, outputs=outputs))
diff --git a/simulationworkflowschema/geometry_optimization.py b/simulationworkflowschema/geometry_optimization.py
new file mode 100644
index 0000000..c7d6b50
--- /dev/null
+++ b/simulationworkflowschema/geometry_optimization.py
@@ -0,0 +1,311 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+from ase import Atoms
+
+from nomad.metainfo import SubSection, Quantity, MEnum
+from nomad.datamodel.metainfo.workflow import Link
+from nomad.datamodel.metainfo.simulation.calculation import EnergyEntry
+
+from .general import (
+    SimulationWorkflowMethod, SimulationWorkflowResults, SerialSimulation,
+    WORKFLOW_METHOD_NAME, WORKFLOW_RESULTS_NAME, resolve_difference
+)
+
+
+class GeometryOptimizationMethod(SimulationWorkflowMethod):
+
+    type = Quantity(
+        type=MEnum('static', 'atomic', 'cell_shape', 'cell_volume'),
+        shape=[],
+        description='''
+        The type of geometry optimization, which denotes what is being optimized.
+
+        Allowed values are:
+
+        | Type                   | Description                               |
+
+        | ---------------------- | ----------------------------------------- |
+
+        | `"static"`             | no optimization |
+
+        | `"atomic"`             | the atomic coordinates alone are updated |
+
+        | `"cell_volume"`         | `"atomic"` + cell lattice paramters are updated isotropically |
+
+        | `"cell_shape"`        | `"cell_volume"` but without the isotropic constraint: all cell parameters are updated |
+
+        ''')
+
+    method = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        The method used for geometry optimization. Some known possible values are:
+        `"steepest_descent"`, `"conjugant_gradient"`, `"low_memory_broyden_fletcher_goldfarb_shanno"`.
+        ''')
+
+    convergence_tolerance_energy_difference = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description='''
+        The input energy difference tolerance criterion.
+        ''')
+
+    convergence_tolerance_force_maximum = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='newton',
+        description='''
+        The input maximum net force tolerance criterion.
+        ''')
+
+    convergence_tolerance_stress_maximum = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='pascal',
+        description='''
+        The input maximum stress tolerance criterion.
+        ''')
+
+    convergence_tolerance_displacement_maximum = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='meter',
+        description='''
+        The input maximum displacement tolerance criterion.
+        ''')
+
+    optimization_steps_maximum = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Maximum number of optimization steps.
+        ''')
+
+    save_frequency = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        The number of optimization steps between saving the calculation.
+        ''')
+
+
+class GeometryOptimizationResults(SimulationWorkflowResults):
+
+    optimization_steps = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of saved optimization steps.
+        ''')
+
+    energies = Quantity(
+        type=np.float64,
+        unit='joule',
+        shape=['optimization_steps'],
+        description='''
+        List of energy_total values gathered from the single configuration
+        calculations that are a part of the optimization trajectory.
+        ''')
+
+    steps = Quantity(
+        type=np.int32,
+        shape=['optimization_steps'],
+        description='''
+        The step index corresponding to each saved configuration.
+        ''')
+
+    final_energy_difference = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description='''
+        The difference in the energy_total between the last two steps during
+        optimization.
+        ''')
+
+    final_force_maximum = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='newton',
+        description='''
+        The maximum net force in the last optimization step.
+        ''')
+
+    final_displacement_maximum = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='meter',
+        description='''
+        The maximum displacement in the last optimization step with respect to previous.
+        ''')
+
+    is_converged_geometry = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Indicates if the geometry convergence criteria were fulfilled.
+        ''')
+
+
+class GeometryOptimization(SerialSimulation):
+
+    method = SubSection(sub_section=GeometryOptimizationMethod)
+
+    results = SubSection(sub_section=GeometryOptimizationResults)
+
+    def _get_geometry_optimization_type(self):
+        if not self._systems:
+            return
+
+        def compare_cell(cell1, cell2):
+            if (cell1 == cell2).all():
+                return None
+            else:
+                cell1_normed = cell1 / np.linalg.norm(cell1)
+                cell2_normed = cell2 / np.linalg.norm(cell2)
+                if (cell1_normed == cell2_normed).all():
+                    return 'cell_volume'
+                else:
+                    return 'cell_shape'
+
+        if len(self._systems) < 2:
+            return 'static'
+
+        else:
+            if self._systems[0].atoms is None or self._systems[-1].atoms is None:
+                return 'static'
+
+            cell_init = self._systems[0].atoms.lattice_vectors
+            cell_final = self._systems[-1].atoms.lattice_vectors
+            if cell_init is None or cell_final is None:
+                return 'static'
+
+            cell_relaxation = compare_cell(cell_init.magnitude, cell_final.magnitude)
+
+            if cell_relaxation is not None:
+                return cell_relaxation
+
+            atom_pos_init = self._systems[0].atoms.positions
+            atom_pos_final = self._systems[-1].atoms.positions
+            if atom_pos_init is None or atom_pos_final is None:
+                return 'static'
+
+            if (atom_pos_init.magnitude == atom_pos_final.magnitude).all():
+                return 'static'
+
+            return 'atomic'
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self.method:
+            self.method = GeometryOptimizationMethod()
+            self.inputs.append(Link(name=WORKFLOW_METHOD_NAME, section=self.method))
+
+        if not self.results:
+            self.results = GeometryOptimizationResults()
+            self.outputs.append(Link(name=WORKFLOW_RESULTS_NAME, section=self.results))
+
+        if not self.method.type and self._systems:
+            self.method.type = self._get_geometry_optimization_type()
+
+        if not self.results.optimization_steps:
+            self.results.optimization_steps = len(self._calculations)
+
+        energies = []
+        invalid = False
+        for calc in self._calculations:
+            try:
+                energy = calc.energy.total.value
+            except (IndexError, AttributeError):
+                invalid = True
+                break
+            if energy is None:
+                invalid = True
+                break
+            energies.append(energy.magnitude)
+        if invalid:
+            logger.warning('Energy not reported for an calculation that is part of a geometry optimization')
+        if energies:
+            self.results.energies = energies * EnergyEntry.value.unit
+
+        energy_difference = resolve_difference(energies)
+        if not self.results.final_energy_difference and energy_difference is not None:
+            self.results.final_energy_difference = energy_difference * EnergyEntry.value.unit
+
+        if not self.results.final_force_maximum:
+            if len(self._calculations) > 0:
+                if self._calculations[-1].forces is not None and self._calculations[-1].forces.total is not None:
+                    forces = self._calculations[-1].forces.total.value
+                    if forces is not None:
+                        max_force = np.max(np.linalg.norm(forces.magnitude, axis=1))
+                        self.results.final_force_maximum = max_force * forces.units
+
+        if not self.results.final_displacement_maximum and self._systems:
+            def get_atoms_positions(index):
+                system = self._systems[index]
+                if not system.atoms or system.atoms.positions is None or system.atoms.lattice_vectors is None:
+                    return
+                try:
+                    atoms = Atoms(
+                        positions=system.atoms.positions.magnitude,
+                        cell=system.atoms.lattice_vectors.magnitude,
+                        pbc=system.atoms.periodic)
+                    atoms.wrap()
+                    return atoms.get_positions()
+                except Exception:
+                    return
+
+            n_systems = len(self._systems)
+            a_pos = get_atoms_positions(n_systems - 1)
+            if a_pos is not None:
+                for i in range(n_systems - 2, -1, -1):
+                    b_pos = get_atoms_positions(i)
+                    if b_pos is None:
+                        continue
+                    displacement_maximum = np.max(np.abs(a_pos - b_pos))
+                    if displacement_maximum > 0:
+                        self.results.final_displacement_maximum = displacement_maximum
+                        break
+
+        if not self.results.is_converged_geometry:
+            # we can have several criteria for convergence: energy, force, displacement
+            criteria = []
+            try:
+                criteria.append(self.results.final_energy_difference <= self.method.convergence_tolerance_energy_difference)
+            except Exception:
+                pass
+
+            try:
+                criteria.append(self.results.final_force_maximum <= self.method.convergence_tolerance_force_maximum)
+            except Exception:
+                pass
+
+            try:
+                criteria.append(self.results.final_displacement_maximum <= self.method.convergence_tolerance_displacement_maximum)
+            except Exception:
+                pass
+
+            # converged when either criterion is met
+            if criteria:
+                self.results.is_converged_geometry = True in criteria
+
+        SimulationWorkflowResults.normalize(self.results, archive, logger)
diff --git a/simulationworkflowschema/gw.py b/simulationworkflowschema/gw.py
new file mode 100644
index 0000000..8cdf360
--- /dev/null
+++ b/simulationworkflowschema/gw.py
@@ -0,0 +1,130 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from nomad.metainfo import SubSection, Quantity, Reference
+from nomad.datamodel.metainfo.simulation.method import (
+    XCFunctional, BasisSetContainer, GW as GWMethodology
+)
+from nomad.datamodel.metainfo.simulation.calculation import BandGap, Dos, BandStructure
+from .general import SimulationWorkflowResults, SimulationWorkflowMethod, SerialSimulation
+
+
+class GWResults(SimulationWorkflowResults):
+    '''Groups DFT and GW outputs: band gaps, DOS, band structures. The ResultsNormalizer
+    takes care of adding a label 'DFT' or 'GW' in the method `get_gw_workflow_properties`.
+    '''
+
+    band_gap_dft = Quantity(
+        type=Reference(BandGap),
+        shape=['*'],
+        description='''
+        Reference to the DFT band gap.
+        ''')
+
+    band_gap_gw = Quantity(
+        type=Reference(BandGap),
+        shape=['*'],
+        description='''
+        Reference to the GW band gap.
+        ''')
+
+    dos_dft = Quantity(
+        type=Reference(Dos),
+        shape=['*'],
+        description='''
+        Reference to the DFT density of states.
+        ''')
+
+    dos_gw = Quantity(
+        type=Reference(Dos),
+        shape=['*'],
+        description='''
+        Reference to the GW density of states.
+        ''')
+
+    band_structure_dft = Quantity(
+        type=Reference(BandStructure),
+        shape=['*'],
+        description='''
+        Reference to the DFT band structure.
+        ''')
+
+    band_structure_gw = Quantity(
+        type=Reference(BandStructure),
+        shape=['*'],
+        description='''
+        Reference to the GW band structure.
+        ''')
+
+
+class GWMethod(SimulationWorkflowMethod):
+    '''Groups DFT and GW input methodologies: starting XC functional, electrons
+    representation (basis set), GW method reference.
+    '''
+
+    starting_point = Quantity(
+        type=Reference(XCFunctional),
+        description='''
+        Reference to the starting point (XC functional or HF) used.
+        ''')
+
+    electrons_representation = Quantity(
+        type=Reference(BasisSetContainer),
+        description='''
+        Reference to the basis set used.
+        ''')
+
+    gw_method_ref = Quantity(
+        type=Reference(GWMethodology),
+        description='''
+        Reference to the GW methodology.
+        ''')
+
+
+class GW(SerialSimulation):
+    '''The GW workflow is generated in an extra EntryArchive IF both the DFT SinglePoint
+    and the GW SinglePoint EntryArchives are present in the upload.
+    '''
+
+    method = SubSection(sub_section=GWMethod)
+
+    results = SubSection(sub_section=GWResults)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if len(self.tasks) != 2:
+            logger.error('Expected two tasks.')
+            return
+
+        dft_task = self.tasks[0]
+        gw_task = self.tasks[1]
+
+        if not self.results:
+            self.results = GWResults()
+
+        for name, section in self.results.m_def.all_quantities.items():
+            calc_name = '_'.join(name.split('_')[:-1])
+            if calc_name in ['dos', 'band_structure']:
+                calc_name = f'{calc_name}_electronic'
+            calc_section = []
+            if 'dft' in name:
+                calc_section = getattr(dft_task.outputs[-1].section, calc_name)
+            elif 'gw' in name:
+                calc_section = getattr(gw_task.outputs[-1].section, calc_name)
+            if calc_section:
+                self.results.m_set(section, calc_section)
diff --git a/simulationworkflowschema/max_ent.py b/simulationworkflowschema/max_ent.py
new file mode 100644
index 0000000..341d6ba
--- /dev/null
+++ b/simulationworkflowschema/max_ent.py
@@ -0,0 +1,109 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from nomad.metainfo import SubSection, Quantity, Reference
+from nomad.datamodel.metainfo.simulation.method import Method, DMFT as DMFTMethodology
+from nomad.datamodel.metainfo.simulation.calculation import BandGap, Dos, GreensFunctions
+from .general import SimulationWorkflowResults, SimulationWorkflowMethod, SerialSimulation
+
+
+class MaxEntResults(SimulationWorkflowResults):
+    '''Groups DMFT and MaxEnt outputs: greens functions (DMFT, MaxEnt), band gaps (MaxEnt),
+    DOS (MaxEnt), band structures (MaxEnt). The ResultsNormalizer takes care of adding a
+    label 'DMFT' or 'MaxEnt' in the method `get_maxent_workflow_properties`.
+    '''
+
+    greens_functions_dmft = Quantity(
+        type=Reference(GreensFunctions),
+        shape=['*'],
+        description='''
+        Ref to the DMFT Greens functions.
+        ''')
+
+    band_gap_maxent = Quantity(
+        type=Reference(BandGap),
+        shape=['*'],
+        description='''
+        MaxEnt band gap.
+        ''')
+
+    dos_maxent = Quantity(
+        type=Reference(Dos),
+        shape=['*'],
+        description='''
+        Ref to the MaxEnt density of states (also called spectral function).
+        ''')
+
+    greens_functions_maxent = Quantity(
+        type=Reference(GreensFunctions),
+        shape=['*'],
+        description='''
+        Ref to the MaxEnt Greens functions.
+        ''')
+
+
+class MaxEntMethod(SimulationWorkflowMethod):
+    '''Groups DMFT and MaxEnt input methodologies: DMFT method references, MaxEnt method reference.
+    '''
+
+    dmft_method_ref = Quantity(
+        type=Reference(DMFTMethodology),
+        description='''
+        DMFT methodology reference.
+        ''')
+
+    # TODO define MaxEnt metainfo in Method
+    maxent_method_ref = Quantity(
+        type=Reference(Method),
+        description='''
+        MaxEnt methodology reference.
+        ''')
+
+
+class MaxEnt(SerialSimulation):
+    '''The MaxEnt (Maximum Entropy) workflow is generated in an extra EntryArchive IF both
+    the DMFT SinglePoint and the MaxEnt SinglePoint EntryArchives are present in the upload.
+    '''
+
+    method = SubSection(sub_section=MaxEntMethod)
+
+    results = SubSection(sub_section=MaxEntResults)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if len(self.tasks) != 2:
+            logger.error('Expected two tasks: DMFT and MaxEnt SinglePoint tasks')
+            return
+
+        dmft_task = self.tasks[0]
+        maxent_task = self.tasks[1]
+
+        if not self.results:
+            self.results = MaxEntResults()
+
+        for name, section in self.results.m_def.all_quantities.items():
+            calc_name = '_'.join(name.split('_')[:-1])
+            if calc_name in ['dos', 'band_structure']:
+                calc_name = f'{calc_name}_electronic'
+            calc_section = []
+            if 'dmft' in name:
+                calc_section = getattr(dmft_task.outputs[-1].section, calc_name)
+            elif 'maxent' in name:
+                calc_section = getattr(maxent_task.outputs[-1].section, calc_name)
+            if calc_section:
+                self.results.m_set(section, calc_section)
diff --git a/simulationworkflowschema/molecular_dynamics.py b/simulationworkflowschema/molecular_dynamics.py
new file mode 100644
index 0000000..585a612
--- /dev/null
+++ b/simulationworkflowschema/molecular_dynamics.py
@@ -0,0 +1,963 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from typing import List
+import numpy as np
+
+from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import SubSection, Section, Quantity, MEnum, Reference
+from nomad.datamodel.metainfo.workflow import Link
+from nomad.datamodel.metainfo.simulation.system import System, AtomsGroup
+from nomad.datamodel.metainfo.simulation.calculation import (
+    RadiusOfGyration as RadiusOfGyrationCalculation,
+    RadiusOfGyrationValues as RadiusOfGyrationValuesCalculation)
+from nomad.atomutils import archive_to_universe
+from nomad.atomutils import (
+    calc_molecular_rdf,
+    calc_molecular_mean_squared_displacements,
+    calc_molecular_radius_of_gyration)
+from .general import (
+    SimulationWorkflowMethod, SimulationWorkflowResults,
+    SerialSimulation, WORKFLOW_METHOD_NAME, WORKFLOW_RESULTS_NAME
+)
+from .thermodynamics import ThermodynamicsResults
+
+
+class ThermostatParameters(ArchiveSection):
+    '''
+    Section containing the parameters pertaining to the thermostat for a molecular dynamics run.
+    '''
+
+    m_def = Section(validate=False)
+
+    thermostat_type = Quantity(
+        type=MEnum('andersen', 'berendsen', 'brownian', 'langevin_goga', 'langevin_schneider', 'nose_hoover', 'velocity_rescaling',
+                   'velocity_rescaling_langevin', 'velocity_rescaling_woodcock'),
+        shape=[],
+        description='''
+        The name of the thermostat used for temperature control. If skipped or an empty string is used, it
+        means no thermostat was applied.
+
+        Allowed values are:
+
+        | Thermostat Name        | Description                               |
+
+        | ---------------------- | ----------------------------------------- |
+
+        | `""`                   | No thermostat               |
+
+        | `"andersen"`           | H.C. Andersen, [J. Chem. Phys.
+        **72**, 2384 (1980)](https://doi.org/10.1063/1.439486) |
+
+        | `"berendsen"`          | H. J. C. Berendsen, J. P. M. Postma,
+        W. F. van Gunsteren, A. DiNola, and J. R. Haak, [J. Chem. Phys.
+        **81**, 3684 (1984)](https://doi.org/10.1063/1.448118) |
+
+        | `"brownian"`           | Brownian Dynamics |
+
+        | `"langevin_goga"`           | N. Goga, A. J. Rzepiela, A. H. de Vries,
+        S. J. Marrink, and H. J. C. Berendsen, [J. Chem. Theory Comput. **8**, 3637 (2012)]
+        (https://doi.org/10.1021/ct3000876) |
+
+        | `"langevin_schneider"`           | T. Schneider and E. Stoll,
+        [Phys. Rev. B **17**, 1302](https://doi.org/10.1103/PhysRevB.17.1302) |
+
+        | `"nose_hoover"`        | S. Nosé, [Mol. Phys. **52**, 255 (1984)]
+        (https://doi.org/10.1080/00268978400101201); W.G. Hoover, [Phys. Rev. A
+        **31**, 1695 (1985) |
+
+        | `"velocity_rescaling"` | G. Bussi, D. Donadio, and M. Parrinello,
+        [J. Chem. Phys. **126**, 014101 (2007)](https://doi.org/10.1063/1.2408420) |
+
+        | `"velocity_rescaling_langevin"` | G. Bussi and M. Parrinello,
+        [Phys. Rev. E **75**, 056707 (2007)](https://doi.org/10.1103/PhysRevE.75.056707) |
+
+        | `"velocity_rescaling_woodcock"` | L. V. Woodcock,
+        [Chem. Phys. Lett. **10**, 257 (1971)](https://doi.org/10.1016/0009-2614(71)80281-6) |
+        ''')
+
+    reference_temperature = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='kelvin',
+        description='''
+        The target temperature for the simulation. Typically used when temperature_profile is "constant".
+        ''')
+
+    coupling_constant = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='s',
+        description='''
+        The time constant for temperature coupling. Need to describe what this means for the various
+        thermostat options...
+        ''')
+
+    effective_mass = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='kilogram',
+        description='''
+        The effective or fictitious mass of the temperature resevoir.
+        ''')
+
+    temperature_profile = Quantity(
+        type=MEnum('constant', 'linear', 'exponential'),
+        shape=[],
+        description='''
+        Type of temperature control (i.e., annealing) procedure. Can be "constant" (no annealing), "linear", or "exponential".
+        If linear, "temperature_update_delta" specifies the corresponding update parameter.
+        If exponential, "temperature_update_factor" specifies the corresponding update parameter.
+        ''')
+
+    reference_temperature_start = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='kelvin',
+        description='''
+        The initial target temperature for the simulation. Typically used when temperature_profile is "linear" or "exponential".
+        ''')
+
+    reference_temperature_end = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='kelvin',
+        description='''
+        The final target temperature for the simulation.  Typically used when temperature_profile is "linear" or "exponential".
+        ''')
+
+    temperature_update_frequency = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of simulation steps between changing the target temperature.
+        ''')
+
+    temperature_update_delta = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Amount to be added (subtracted if negative) to the current reference_temperature
+        at a frequency of temperature_update_frequency when temperature_profile is "linear".
+        The reference temperature is then replaced by this new value until the next update.
+        ''')
+
+    temperature_update_factor = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Factor to be multiplied to the current reference_temperature at a frequency of temperature_update_frequency when temperature_profile is exponential.
+        The reference temperature is then replaced by this new value until the next update.
+        ''')
+
+    step_start = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Trajectory step where this thermostating starts.
+        ''')
+
+    step_end = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Trajectory step number where this thermostating ends.
+        ''')
+
+
+class BarostatParameters(ArchiveSection):
+    '''
+    Section containing the parameters pertaining to the barostat for a molecular dynamics run.
+    '''
+
+    m_def = Section(validate=False)
+
+    barostat_type = Quantity(
+        type=MEnum('berendsen', 'martyna_tuckerman_tobias_klein', 'nose_hoover', 'parrinello_rahman', 'stochastic_cell_rescaling'),
+        shape=[],
+        description='''
+        The name of the barostat used for temperature control. If skipped or an empty string is used, it
+        means no barostat was applied.
+
+        Allowed values are:
+
+        | Barostat Name          | Description                               |
+
+        | ---------------------- | ----------------------------------------- |
+
+        | `""`                   | No thermostat               |
+
+        | `"berendsen"`          | H. J. C. Berendsen, J. P. M. Postma,
+        W. F. van Gunsteren, A. DiNola, and J. R. Haak, [J. Chem. Phys.
+        **81**, 3684 (1984)](https://doi.org/10.1063/1.448118) |
+
+        | `"martyna_tuckerman_tobias_klein"` | G.J. Martyna, M.E. Tuckerman, D.J. Tobias, and M.L. Klein,
+        [Mol. Phys. **87**, 1117 (1996)](https://doi.org/10.1080/00268979600100761);
+        M.E. Tuckerman, J. Alejandre, R. López-Rendón, A.L. Jochim, and G.J. Martyna,
+        [J. Phys. A. **59**, 5629 (2006)](https://doi.org/10.1088/0305-4470/39/19/S18)|
+
+        | `"nose_hoover"`        | S. Nosé, [Mol. Phys. **52**, 255 (1984)]
+        (https://doi.org/10.1080/00268978400101201); W.G. Hoover, [Phys. Rev. A
+        **31**, 1695 (1985) |
+
+        | `"parrinello_rahman"`        | M. Parrinello and A. Rahman,
+        [J. Appl. Phys. **52**, 7182 (1981)](https://doi.org/10.1063/1.328693);
+        S. Nosé and M.L. Klein, [Mol. Phys. **50**, 1055 (1983) |
+
+        | `"stochastic_cell_rescaling"` | M. Bernetti and G. Bussi,
+        [J. Chem. Phys. **153**, 114107 (2020)](https://doi.org/10.1063/1.2408420) |
+        ''')
+
+    coupling_type = Quantity(
+        type=MEnum('isotropic', 'semi_isotropic', 'anisotropic'),
+        shape=[],
+        description='''
+        Describes the symmetry of pressure coupling. Specifics can be inferred from the `coupling constant`
+
+        | Type          | Description                               |
+
+        | ---------------------- | ----------------------------------------- |
+
+        | `isotropic`          | Identical coupling in all directions. |
+
+        | `semi_isotropic` | Identical coupling in 2 directions. |
+
+        | `anisotropic`        | General case. |
+        ''')
+
+    reference_pressure = Quantity(
+        type=np.float64,
+        shape=[3, 3],
+        unit='pascal',
+        description='''
+        The target pressure for the simulation, stored in a 3x3 matrix, indicating the values for individual directions
+        along the diagonal, and coupling between directions on the off-diagonal. Typically used when pressure_profile is "constant".
+        ''')
+
+    coupling_constant = Quantity(
+        type=np.float64,
+        shape=[3, 3],
+        unit='s',
+        description='''
+        The time constants for pressure coupling, stored in a 3x3 matrix, indicating the values for individual directions
+        along the diagonal, and coupling between directions on the off-diagonal. 0 values along the off-diagonal
+        indicate no-coupling between these directions.
+        ''')
+
+    compressibility = Quantity(
+        type=np.float64,
+        shape=[3, 3],
+        unit='1 / pascal',
+        description='''
+        An estimate of the system's compressibility, used for box rescaling, stored in a 3x3 matrix indicating the values for individual directions
+        along the diagonal, and coupling between directions on the off-diagonal. If None, it may indicate that these values
+        are incorporated into the coupling_constant, or simply that the software used uses a fixed value that is not available in
+        the input/output files.
+        ''')
+
+    pressure_profile = Quantity(
+        type=MEnum('constant', 'linear', 'exponential'),
+        shape=[],
+        description='''
+        Type of pressure control procedure. Can be "constant" (no annealing), "linear", or "exponential".
+        If linear, "pressure_update_delta" specifies the corresponding update parameter.
+        If exponential, "pressure_update_factor" specifies the corresponding update parameter.
+        ''')
+
+    reference_pressure_start = Quantity(
+        type=np.float64,
+        shape=[3, 3],
+        unit='pascal',
+        description='''
+        The initial target pressure for the simulation, stored in a 3x3 matrix, indicating the values for individual directions
+        along the diagonal, and coupling between directions on the off-diagonal. Typically used when pressure_profile is "linear" or "exponential".
+        ''')
+
+    reference_pressure_end = Quantity(
+        type=np.float64,
+        shape=[3, 3],
+        unit='pascal',
+        description='''
+        The final target pressure for the simulation, stored in a 3x3 matrix, indicating the values for individual directions
+        along the diagonal, and coupling between directions on the off-diagonal.  Typically used when pressure_profile is "linear" or "exponential".
+        ''')
+
+    pressure_update_frequency = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of simulation steps between changing the target pressure.
+        ''')
+
+    pressure_update_delta = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Amount to be added (subtracted if negative) to the current reference_pressure
+        at a frequency of pressure_update_frequency when pressure_profile is "linear".
+        The pressure temperature is then replaced by this new value until the next update.
+        ''')
+
+    pressure_update_factor = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Factor to be multiplied to the current reference_pressure at a frequency of pressure_update_frequency when pressure_profile is exponential.
+        The reference pressure is then replaced by this new value until the next update.
+        ''')
+
+    step_start = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Trajectory step where this barostating starts.
+        ''')
+
+    step_end = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Trajectory step number where this barostating ends.
+        ''')
+
+
+class MolecularDynamicsMethod(SimulationWorkflowMethod):
+
+    thermodynamic_ensemble = Quantity(
+        type=MEnum('NVE', 'NVT', 'NPT', 'NPH'),
+        shape=[],
+        description='''
+        The type of thermodynamic ensemble that was simulated.
+
+        Allowed values are:
+
+        | Thermodynamic Ensemble          | Description                               |
+
+        | ---------------------- | ----------------------------------------- |
+
+        | `"NVE"`           | Constant number of particles, volume, and energy |
+
+        | `"NVT"`           | Constant number of particles, volume, and temperature |
+
+        | `"NPT"`           | Constant number of particles, pressure, and temperature |
+
+        | `"NPH"`           | Constant number of particles, pressure, and enthalpy |
+        ''')
+
+    integrator_type = Quantity(
+        type=MEnum(
+            'brownian', 'conjugant_gradient', 'langevin_goga',
+            'langevin_schneider', 'leap_frog', 'rRESPA_multitimescale', 'velocity_verlet'
+        ),
+        shape=[],
+        description='''
+        Name of the integrator.
+
+        Allowed values are:
+
+        | Integrator Name          | Description                               |
+
+        | ---------------------- | ----------------------------------------- |
+
+        | `"langevin_goga"`           | N. Goga, A. J. Rzepiela, A. H. de Vries,
+        S. J. Marrink, and H. J. C. Berendsen, [J. Chem. Theory Comput. **8**, 3637 (2012)]
+        (https://doi.org/10.1021/ct3000876) |
+
+        | `"langevin_schneider"`           | T. Schneider and E. Stoll,
+        [Phys. Rev. B **17**, 1302](https://doi.org/10.1103/PhysRevB.17.1302) |
+
+        | `"leap_frog"`          | R.W. Hockney, S.P. Goel, and J. Eastwood,
+        [J. Comp. Phys. **14**, 148 (1974)](https://doi.org/10.1016/0021-9991(74)90010-2) |
+
+        | `"velocity_verlet"` | W.C. Swope, H.C. Andersen, P.H. Berens, and K.R. Wilson,
+        [J. Chem. Phys. **76**, 637 (1982)](https://doi.org/10.1063/1.442716) |
+
+        | `"rRESPA_multitimescale"` | M. Tuckerman, B. J. Berne, and G. J. Martyna
+        [J. Chem. Phys. **97**, 1990 (1992)](https://doi.org/10.1063/1.463137) |
+        ''')
+
+    integration_timestep = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='s',
+        description='''
+        The timestep at which the numerical integration is performed.
+        ''')
+
+    n_steps = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of timesteps performed.
+        ''')
+
+    coordinate_save_frequency = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        The number of timesteps between saving the coordinates.
+        ''')
+
+    velocity_save_frequency = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        The number of timesteps between saving the velocities.
+        ''')
+
+    force_save_frequency = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        The number of timesteps between saving the forces.
+        ''')
+
+    thermodynamics_save_frequency = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        The number of timesteps between saving the thermodynamic quantities.
+        ''')
+
+    thermostat_parameters = SubSection(sub_section=ThermostatParameters.m_def, repeats=True)
+
+    barostat_parameters = SubSection(sub_section=BarostatParameters.m_def, repeats=True)
+
+
+class EnsemblePropertyValues(ArchiveSection):
+    '''
+    Generic section containing information regarding the values of an ensemble property.
+    '''
+
+    m_def = Section(validate=False)
+
+    label = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Describes the atoms or molecule types involved in determining the property.
+        ''')
+
+    n_bins = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of bins.
+        ''')
+
+    frame_start = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Trajectory frame number where the ensemble averaging starts.
+        ''')
+
+    frame_end = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Trajectory frame number where the ensemble averaging ends.
+        ''')
+
+
+class RadialDistributionFunctionValues(EnsemblePropertyValues):
+    '''
+    Section containing information regarding the values of
+    radial distribution functions (rdfs).
+    '''
+
+    m_def = Section(validate=False)
+
+    bins = Quantity(
+        type=np.float64,
+        shape=['n_bins'],
+        unit='m',
+        description='''
+        Distances along which the rdf was calculated.
+        ''')
+
+    value = Quantity(
+        type=np.float64,
+        shape=['n_bins'],
+        description='''
+        Values of the property.
+        ''')
+
+
+class EnsembleProperty(ArchiveSection):
+    '''
+    Generic section containing information about a calculation of any static observable
+    from a trajectory (i.e., from an ensemble average).
+    '''
+
+    m_def = Section(validate=False)
+
+    type = Quantity(
+        type=MEnum('molecular', 'atomic'),
+        shape=[],
+        description='''
+        Describes if the observable is calculated at the molecular or atomic level.
+        ''')
+
+    n_smooth = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of bins over which the running average was computed for
+        the observable `values'.
+        ''')
+
+    error_type = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Describes the type of error reported for this observable.
+        ''')
+
+    n_variables = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of variables along which the property is determined.
+        ''')
+
+    variables_name = Quantity(
+        type=str,
+        shape=['n_variables'],
+        description='''
+        Name/description of the independent variables along which the observable is defined.
+        ''')
+
+
+class RadialDistributionFunction(EnsembleProperty):
+    '''
+    Section containing information about the calculation of
+    radial distribution functions (rdfs).
+    '''
+
+    m_def = Section(validate=False)
+
+    _rdf_results = None
+
+    radial_distribution_function_values = SubSection(sub_section=RadialDistributionFunctionValues.m_def, repeats=True)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if self._rdf_results:
+            self.type = self._rdf_results.get('type')
+            self.n_smooth = self._rdf_results.get('n_smooth')
+            self.n_prune = self._rdf_results.get('n_prune')
+            self.n_variables = 1
+            self.variables_name = ['distance']
+            for i_pair, pair_type in enumerate(self._rdf_results.get('types', [])):
+                sec_rdf_values = self.m_create(RadialDistributionFunctionValues)
+                sec_rdf_values.label = str(pair_type)
+                sec_rdf_values.n_bins = len(self._rdf_results.get('bins', [[]] * i_pair)[i_pair])
+                sec_rdf_values.bins = self._rdf_results.get('bins', [[]] * i_pair)[i_pair]
+                sec_rdf_values.value = self._rdf_results.get('value', [[]] * i_pair)[i_pair]
+                sec_rdf_values.frame_start = self._rdf_results.get('frame_start', [[]] * i_pair)[i_pair]
+                sec_rdf_values.frame_end = self._rdf_results.get('frame_end', [[]] * i_pair)[i_pair]
+
+
+class TrajectoryProperty(ArchiveSection):
+    '''
+    Generic section containing information about a calculation of any observable
+    defined and stored at each individual frame of a trajectory.
+    '''
+
+    m_def = Section(validate=False)
+
+    type = Quantity(
+        type=MEnum('molecular', 'atomic'),
+        shape=[],
+        description='''
+        Describes if the observable is calculated at the molecular or atomic level.
+        ''')
+
+    error_type = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Describes the type of error reported for this observable.
+        ''')
+
+    label = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Describes the atoms or molecule types involved in determining the property.
+        ''')
+
+    n_frames = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of frames for which the observable is stored.
+        ''')
+
+    frames = Quantity(
+        type=np.int32,
+        shape=['n_frames'],
+        description='''
+        Frames for which the observable is stored.
+        ''')
+
+    times = Quantity(
+        type=np.float64,
+        shape=['n_frames'],
+        unit='s',
+        description='''
+        Times for which the observable is stored.
+        ''')
+
+    value = Quantity(
+        type=np.float64,
+        shape=['n_frames'],
+        description='''
+        Values of the property.
+        ''')
+
+    errors = Quantity(
+        type=np.float64,
+        shape=['*'],
+        description='''
+        Error associated with the determination of the property.
+        ''')
+
+
+class RadiusOfGyration(TrajectoryProperty):
+    '''
+    Section containing information about the calculation of
+    radius of gyration (Rg).
+    '''
+
+    m_def = Section(validate=False)
+
+    _rg_results = None
+
+    atomsgroup_ref = Quantity(
+        type=Reference(AtomsGroup.m_def),
+        shape=[1],
+        description='''
+        References to the atoms_group section containing the molecule for which Rg was calculated.
+        ''')
+
+    value = Quantity(
+        type=np.float64,
+        shape=['n_frames'],
+        unit='m',
+        description='''
+        Values of the property.
+        ''')
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if self._rg_results:
+            self.type = self._rg_results.get('type')
+            self.label = self._rg_results.get('label')
+            self.atomsgroup_ref = self._rg_results.get('atomsgroup_ref')
+            self.n_frames = self._rg_results.get('n_frames')
+            self.times = self._rg_results.get('times')
+            self.value = self._rg_results.get('value')
+
+
+class DiffusionConstantValues(ArchiveSection):
+    '''
+    Section containing information regarding the diffusion constants.
+    '''
+
+    m_def = Section(validate=False)
+
+    value = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='m^2/s',
+        description='''
+        Values of the diffusion constants.
+        ''')
+
+    error_type = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Describes the type of error reported for this observable.
+        ''')
+
+    errors = Quantity(
+        type=np.float64,
+        shape=['*'],
+        description='''
+        Error associated with the determination of the diffusion constant.
+        ''')
+
+
+class CorrelationFunctionValues(ArchiveSection):
+    '''
+    Generic section containing information regarding the values of a correlation function.
+    '''
+
+    m_def = Section(validate=False)
+
+    label = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Describes the atoms or molecule types involved in determining the property.
+        ''')
+
+    n_times = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of times windows for the calculation of the correlation function.
+        ''')
+
+
+class MeanSquaredDisplacementValues(CorrelationFunctionValues):
+    '''
+    Section containing information regarding the values of a mean squared displacements (msds).
+    '''
+
+    m_def = Section(validate=False)
+
+    times = Quantity(
+        type=np.float64,
+        shape=['n_times'],
+        unit='s',
+        description='''
+        Time windows used for the calculation of the msds.
+        ''')
+
+    value = Quantity(
+        type=np.float64,
+        shape=['n_times'],
+        unit='m^2',
+        description='''
+        Msd values.
+        ''')
+
+    errors = Quantity(
+        type=np.float64,
+        shape=['*'],
+        description='''
+        Error associated with the determination of the msds.
+        ''')
+
+    diffusion_constant = SubSection(sub_section=DiffusionConstantValues.m_def, repeats=False)
+
+
+class CorrelationFunction(ArchiveSection):
+    '''
+    Generic section containing information about a calculation of any time correlation
+    function from a trajectory.
+    '''
+
+    m_def = Section(validate=False)
+
+    type = Quantity(
+        type=MEnum('molecular', 'atomic'),
+        shape=[],
+        description='''
+        Describes if the correlation function is calculated at the molecular or atomic level.
+        ''')
+
+    direction = Quantity(
+        type=MEnum('x', 'y', 'z', 'xy', 'yz', 'xz', 'xyz'),
+        shape=[],
+        description='''
+        Describes the direction in which the correlation function was calculated.
+        ''')
+
+    error_type = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Describes the type of error reported for this correlation function.
+        ''')
+
+
+class MeanSquaredDisplacement(CorrelationFunction):
+    '''
+    Section containing information about a calculation of any mean squared displacements (msds).
+    '''
+
+    m_def = Section(validate=False)
+
+    _msd_results = None
+
+    mean_squared_displacement_values = SubSection(sub_section=MeanSquaredDisplacementValues.m_def, repeats=True)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self._msd_results:
+            return
+
+        self.type = self._msd_results.get('type')
+        self.direction = self._msd_results.get('direction')
+        for i_type, moltype in enumerate(self._msd_results.get('types', [])):
+            sec_msd_values = self.m_create(MeanSquaredDisplacementValues)
+            sec_msd_values.label = str(moltype)
+            sec_msd_values.n_times = len(self._msd_results.get('times', [[]] * i_type)[i_type])
+            sec_msd_values.times = self._msd_results['times'][i_type] if self._msd_results.get(
+                'times') is not None else []
+            sec_msd_values.value = self._msd_results['value'][i_type] if self._msd_results.get(
+                'value') is not None else []
+            sec_diffusion = sec_msd_values.m_create(DiffusionConstantValues)
+            sec_diffusion.value = self._msd_results['diffusion_constant'][i_type] if self._msd_results.get(
+                'diffusion_constant') is not None else []
+            sec_diffusion.error_type = 'Pearson correlation coefficient'
+            sec_diffusion.errors = self._msd_results['error_diffusion_constant'][i_type] if self._msd_results.get(
+                'error_diffusion_constant') is not None else []
+
+
+class MolecularDynamicsResults(ThermodynamicsResults):
+
+    finished_normally = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Indicates if calculation terminated normally.
+        ''')
+
+    n_steps = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Number of trajectory steps''')
+
+    trajectory = Quantity(
+        type=Reference(System),
+        shape=['n_steps'],
+        description='''
+        Reference to the system of each step in the trajectory.
+        ''')
+
+    radial_distribution_functions = SubSection(sub_section=RadialDistributionFunction, repeats=True)
+
+    radius_of_gyration = SubSection(sub_section=RadiusOfGyration, repeats=True)
+
+    mean_squared_displacements = SubSection(sub_section=MeanSquaredDisplacement, repeats=True)
+
+    def normalize(self, archive, logger):
+
+        super().normalize(archive, logger)
+
+        universe = archive_to_universe(archive)
+        if universe is None:
+            return
+
+        # calculate molecular radial distribution functions
+        if not self.radial_distribution_functions:
+            n_traj_split = 10  # number of intervals to split trajectory into for averaging
+            interval_indices = []  # 2D array specifying the groups of the n_traj_split intervals to be averaged
+            # first 20% of trajectory
+            interval_indices.append(np.arange(int(n_traj_split * 0.20)))
+            # last 80% of trajectory
+            interval_indices.append(np.arange(n_traj_split)[len(interval_indices[0]):])
+            # last 60% of trajectory
+            interval_indices.append(np.arange(n_traj_split)[len(interval_indices[0]) * 2:])
+            # last 40% of trajectory
+            interval_indices.append(np.arange(n_traj_split)[len(interval_indices[0]) * 3:])
+
+            n_prune = int(universe.trajectory.n_frames / len(archive.run[-1].system))
+            rdf_results = calc_molecular_rdf(universe, n_traj_split=n_traj_split,
+                                             n_prune=n_prune, interval_indices=interval_indices)
+            if rdf_results:
+                sec_rdfs = RadialDistributionFunction()
+                sec_rdfs._rdf_results = rdf_results
+                self.radial_distribution_functions.append(sec_rdfs)
+
+        # calculate the molecular mean squared displacements
+        if not self.mean_squared_displacements:
+            msd_results = calc_molecular_mean_squared_displacements(universe)
+            if msd_results:
+                sec_msds = MeanSquaredDisplacement()
+                sec_msds._msd_results = msd_results
+                self.mean_squared_displacements.append(sec_msds)
+
+        # calculate radius of gyration for polymers
+        try:
+            sec_systems = archive.run[-1].system
+            sec_system = sec_systems[0]
+            sec_calc = archive.run[-1].calculation
+            sec_calc = sec_calc if sec_calc is not None else []
+        except Exception:
+            return
+
+        flag_rgs = False
+        for calc in sec_calc:
+            if calc.get('radius_of_gyration'):
+                flag_rgs = True
+                break  # TODO Should transfer Rg's to workflow results if they are already supplied in calculation
+
+        if not flag_rgs:
+            sec_rgs_calc = None
+            system_topology = sec_system.atoms_group
+            rg_results = calc_molecular_radius_of_gyration(universe, system_topology)
+            for rg in rg_results:
+                n_frames = rg.get('n_frames')
+                if len(sec_systems) != n_frames:
+                    self.logger.warning(
+                        'Mismatch in length of system references in calculation and calculated Rg values.'
+                        'Will not store Rg values under calculation section')
+                    continue
+
+                sec_rgs = RadiusOfGyration()
+                sec_rgs._rg_results = rg
+                self.radius_of_gyration.append(sec_rgs)
+
+                for calc in sec_calc:
+                    if not calc.system_ref:
+                        continue
+                    sys_ind = calc.system_ref.m_parent_index
+                    sec_rgs_calc = calc.radius_of_gyration
+                    if not sec_rgs_calc:
+                        sec_rgs_calc = calc.m_create(RadiusOfGyrationCalculation)
+                        sec_rgs_calc.kind = rg.get('type')
+                    else:
+                        sec_rgs_calc = sec_rgs_calc[0]
+                    sec_rg_values = sec_rgs_calc.m_create(RadiusOfGyrationValuesCalculation)
+                    sec_rg_values.atomsgroup_ref = rg.get('atomsgroup_ref')
+                    sec_rg_values.label = rg.get('label')
+                    sec_rg_values.value = rg.get('value')[sys_ind]
+
+
+class MolecularDynamics(SerialSimulation):
+
+    method = SubSection(sub_section=MolecularDynamicsMethod)
+
+    results = SubSection(sub_section=MolecularDynamicsResults)
+
+    def normalize(self, archive, logger):
+
+        super().normalize(archive, logger)
+
+        if not self.method:
+            self.method = MolecularDynamicsMethod()
+            self.inputs.append(Link(name=WORKFLOW_METHOD_NAME, section=self.method))
+
+        if not self.results:
+            self.results = MolecularDynamicsResults()
+            self.outputs.append(Link(name=WORKFLOW_RESULTS_NAME, section=self.results))
+
+        if self.results.trajectory is None and self._systems:
+            self.results.trajectory = self._systems
+
+        SimulationWorkflowResults.normalize(self.results, archive, logger)
diff --git a/simulationworkflowschema/phonon.py b/simulationworkflowschema/phonon.py
new file mode 100644
index 0000000..e098450
--- /dev/null
+++ b/simulationworkflowschema/phonon.py
@@ -0,0 +1,182 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+
+from nomad.metainfo import SubSection, Quantity, Reference
+from nomad.datamodel.metainfo.workflow import Link
+from nomad.datamodel.metainfo.simulation.calculation import Dos, BandStructure
+from .general import (
+    ParallelSimulation, SimulationWorkflowMethod, SimulationWorkflowResults,
+    WORKFLOW_METHOD_NAME, WORKFLOW_RESULTS_NAME
+)
+from .thermodynamics import ThermodynamicsResults
+
+
+class PhononMethod(SimulationWorkflowMethod):
+
+    force_calculator = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Name of the program used to calculate the forces.
+        ''')
+
+    mesh_density = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='1 / meter ** 3',
+        description='''
+        Density of the k-mesh for sampling.
+        ''')
+
+    random_displacements = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Identifies if displacements are made randomly.
+        ''')
+
+    with_non_analytic_correction = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Identifies if non-analytical term corrections are applied to dynamical matrix.
+        ''')
+
+    with_grueneisen_parameters = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Identifies if Grueneisen parameters are calculated.
+        ''')
+
+
+class PhononResults(ThermodynamicsResults):
+
+    n_imaginary_frequencies = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of modes with imaginary frequencies.
+        ''')
+
+    n_bands = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Number of phonon bands.
+        ''')
+
+    n_qpoints = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Number of q points for which phonon properties are evaluated.
+        ''')
+
+    qpoints = Quantity(
+        type=np.float64,
+        shape=['n_qpoints', 3],
+        description='''
+        Value of the qpoints.
+        ''')
+
+    group_velocity = Quantity(
+        type=np.float64,
+        shape=['n_qpoints', 'n_bands', 3],
+        unit='meter / second',
+        description='''
+        Calculated value of the group velocity at each qpoint.
+        ''')
+
+    n_displacements = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Number of independent displacements.
+        ''')
+
+    n_atoms = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        Number of atoms in the simulation cell.
+        ''')
+
+    displacements = Quantity(
+        type=np.float64,
+        shape=['n_displacements', 'n_atoms', 3],
+        unit='meter',
+        description='''
+        Value of the displacements applied to each atom in the simulation cell.
+        ''')
+
+    dos = Quantity(
+        type=Reference(Dos),
+        shape=['n_data'],
+        description='''
+        Reference to the electronic density of states data.
+        ''')
+
+    band_structure = Quantity(
+        type=Reference(BandStructure),
+        shape=['n_data'],
+        description='''
+        Reference to the electronic band structure data.
+        ''')
+
+
+class Phonon(ParallelSimulation):
+
+    method = SubSection(sub_section=PhononMethod)
+
+    results = SubSection(sub_section=PhononResults)
+
+    def normalize(self, archive, logger):
+
+        super().normalize(archive, logger)
+
+        if not self._calculations or not self._calculations[0].band_structure_phonon:
+            return
+
+        if not self.method:
+            self.method = PhononMethod()
+            self.inputs.append(Link(name=WORKFLOW_METHOD_NAME, section=self.method))
+
+        if not self.results:
+            self.results = PhononResults()
+            self.outputs.append(Link(name=WORKFLOW_RESULTS_NAME, section=self.results))
+
+        ThermodynamicsResults.normalize(self.results, archive, logger)
+
+        last_calc = self._calculations[-1]
+
+        if not self.results.n_imaginary_frequencies:
+            n_imaginary = 0
+            for band_segment in last_calc.band_structure_phonon[-1].segment:
+                freq = band_segment.energies.magnitude
+                n_imaginary += np.count_nonzero(np.array(freq) < 0)
+            self.results.n_imaginary_frequencies = n_imaginary
+
+        SimulationWorkflowResults.normalize(self.results, archive, logger)
+
+        if not self.results.dos:
+            self.results.dos = last_calc.dos_phonon
+
+        if not self.results.band_structure:
+            self.results.band_structure = last_calc.band_structure_phonon
diff --git a/simulationworkflowschema/photon_polarization.py b/simulationworkflowschema/photon_polarization.py
new file mode 100644
index 0000000..fa45338
--- /dev/null
+++ b/simulationworkflowschema/photon_polarization.py
@@ -0,0 +1,69 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+
+from nomad.metainfo import SubSection, Quantity, Reference
+from nomad.datamodel.metainfo.simulation.method import BSE as BSEMethodology
+from nomad.datamodel.metainfo.simulation.calculation import Spectra
+from .general import SimulationWorkflowResults, SimulationWorkflowMethod, ParallelSimulation
+
+
+class PhotonPolarizationResults(SimulationWorkflowResults):
+    '''Groups all polarization outputs: spectrum.
+    '''
+
+    n_polarizations = Quantity(
+        type=np.int32,
+        description='''
+        Number of polarizations for the phonons used for the calculations.
+        ''')
+
+    spectrum_polarization = Quantity(
+        type=Reference(Spectra),
+        shape=['n_polarizations'],
+        description='''
+        Spectrum for a given polarization of the photon.
+        ''')
+
+
+class PhotonPolarizationMethod(SimulationWorkflowMethod):
+    '''Defines the full macroscopic dielectric tensor methodology: BSE method reference.
+    '''
+    # TODO add TDDFT methodology reference.
+
+    bse_method_ref = Quantity(
+        type=Reference(BSEMethodology),
+        description='''
+        BSE methodology reference.
+        ''')
+
+
+class PhotonPolarization(ParallelSimulation):
+    '''The PhotonPolarization workflow is generated in an extra EntryArchive FOR all polarization
+    EntryArchives present in the upload. It groups them for a set of given method parameters.
+
+    This entry is also recognized as the full macroscopic dielectric tensor entry (e.g. calculated
+    via BSE).
+    '''
+
+    method = SubSection(sub_section=PhotonPolarizationMethod)
+
+    results = SubSection(sub_section=PhotonPolarizationResults)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
diff --git a/simulationworkflowschema/single_point.py b/simulationworkflowschema/single_point.py
new file mode 100644
index 0000000..67d8595
--- /dev/null
+++ b/simulationworkflowschema/single_point.py
@@ -0,0 +1,221 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+
+from nomad.metainfo import SubSection, Quantity, Reference
+from nomad.datamodel.metainfo.workflow import Link, Task
+from nomad.datamodel.metainfo.simulation.calculation import (
+    Dos, BandStructure, BandEnergies, Density, Potential, Spectra,
+)
+from .general import (
+    SimulationWorkflowResults, SimulationWorkflowMethod, SimulationWorkflow,
+    INPUT_SYSTEM_NAME, INPUT_METHOD_NAME, OUTPUT_CALCULATION_NAME,
+    WORKFLOW_METHOD_NAME, WORKFLOW_RESULTS_NAME, resolve_difference
+)
+
+
+class SinglePointResults(SimulationWorkflowResults):
+
+    n_scf_steps = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of self-consistent steps in the calculation.
+        ''')
+
+    final_scf_energy_difference = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description='''
+        The difference in the energy between the last two scf steps.
+        ''')
+
+    is_converged = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Indicates if the convergence criteria were fullfilled.
+        ''')
+
+    n_data = Quantity(
+        type=np.int32,
+        shape=[],
+        description='''
+        ''')
+
+    dos = Quantity(
+        type=Reference(Dos),
+        shape=['n_data'],
+        description='''
+        Reference to the electronic density of states data.
+        ''')
+
+    band_structure = Quantity(
+        type=Reference(BandStructure),
+        shape=['n_data'],
+        description='''
+        Reference to the electronic band structure data.
+        ''')
+
+    eigenvalues = Quantity(
+        type=Reference(BandEnergies),
+        shape=['n_data'],
+        description='''
+        Reference to the eigenvalues.
+        ''')
+
+    potential = Quantity(
+        type=Reference(Potential),
+        shape=['n_data'],
+        description='''
+        Reference to the potential data.
+        ''')
+
+    density_charge = Quantity(
+        type=Reference(Density),
+        shape=['n_data'],
+        description='''
+        Reference to the charge density data.
+        ''')
+
+    spectra = Quantity(
+        type=Reference(Spectra),
+        shape=['n_data'],
+        description='''
+        Reference to the spectral data.
+        ''')
+
+
+class SinglePointMethod(SimulationWorkflowMethod):
+
+    method = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Calculation method used.
+        ''')
+
+
+class SinglePoint(SimulationWorkflow):
+
+    method = SubSection(sub_section=SinglePointMethod)
+
+    results = SubSection(sub_section=SinglePointResults)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self.tasks:
+            task = Task()
+            if self._systems:
+                task.m_add_sub_section(
+                    Task.inputs, Link(name=INPUT_SYSTEM_NAME, section=self._systems[0]))
+            if self._methods:
+                task.m_add_sub_section(
+                    Task.inputs, Link(name=INPUT_METHOD_NAME, section=self._methods[0]))
+            if self._calculations:
+                task.m_add_sub_section(
+                    Task.inputs, Link(name=OUTPUT_CALCULATION_NAME, section=self._calculations[0]))
+
+            self.tasks = [task]
+
+        if not self.method:
+            self.method = SinglePointMethod()
+
+        if not self.inputs:
+            self.m_add_sub_section(
+                SimulationWorkflow.inputs, Link(name=WORKFLOW_METHOD_NAME, section=self.method))
+
+        if not self.results:
+            self.results = SinglePointResults()
+
+        if not self.outputs:
+            self.m_add_sub_section(
+                SimulationWorkflow.outputs, Link(name=WORKFLOW_RESULTS_NAME, section=self.results))
+
+        if not self.method.method:
+            try:
+                # TODO keep extending for other SinglePoint
+                for method_name in ['dft', 'gw', 'bse', 'dmft']:
+                    if self._methods[-1].m_xpath(method_name):
+                        self.method.method = method_name.upper()
+                        break
+            except Exception:
+                pass
+
+        if not self._calculations:
+            return
+
+        last_calc = self._calculations[-1]
+        if not self.results.n_scf_steps:
+            self.results.n_scf_steps = len(last_calc.scf_iteration)
+
+        energies = [scf.energy.total.value for scf in last_calc.scf_iteration if scf.energy is not None and scf.energy.total is not None]
+        delta_energy = resolve_difference(energies)
+        if not self.results.final_scf_energy_difference and delta_energy is not None:
+            self.results.final_scf_energy_difference = delta_energy
+
+        if not self.results.is_converged and delta_energy is not None:
+            try:
+                threshold = self._methods[-1].scf.threshold_energy_change
+                self.results.is_converged = bool(delta_energy <= threshold)
+            except Exception:
+                pass
+
+        if not self.results.dos and last_calc.dos_electronic:
+            self.results.dos = last_calc.dos_electronic
+
+        if not self.results.band_structure and last_calc.band_structure_electronic:
+            self.results.band_structure = last_calc.band_structure_electronic
+
+        if not self.results.eigenvalues and last_calc.eigenvalues:
+            self.results.eigenvalues = last_calc.eigenvalues
+
+        if not self.results.density_charge and last_calc.density_charge:
+            self.results.density_charge = last_calc.density_charge
+
+        if not self.results.potential and last_calc.potential:
+            self.results.potential = last_calc.potential
+
+        if not self.results.spectra and last_calc.spectra:
+            self.results.spectra = last_calc.spectra
+
+        SimulationWorkflowResults.normalize(self.results, archive, logger)
+
+
+class ParallelSimulation(SimulationWorkflow):
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self.tasks:
+            for n, calculation in enumerate(self._calculations):
+                inputs, outputs = [], [Link(name=OUTPUT_CALCULATION_NAME, section=calculation)]
+                if self._calculations[n].system_ref:
+                    inputs.append(Link(name=INPUT_SYSTEM_NAME, section=self._calculations[n].system_ref))
+                elif len(self._calculations) == len(self._systems):
+                    inputs.append(Link(name=INPUT_SYSTEM_NAME, section=self._systems[n]))
+                else:
+                    continue
+                if self._calculations[n].method_ref:
+                    inputs.append(Link(name=INPUT_METHOD_NAME, section=self._calculations[n].method_ref))
+                elif len(self._calculations) == len(self._methods):
+                    inputs.append(Link(name=INPUT_METHOD_NAME, section=self._methods[n]))
+                elif len(self._methods) == 1:
+                    inputs.append(Link(name=INPUT_METHOD_NAME, section=self._methods[0]))
+                self.tasks.append(Task(name=f'Calculation {n}', inputs=inputs, outputs=outputs))
diff --git a/simulationworkflowschema/tb.py b/simulationworkflowschema/tb.py
new file mode 100644
index 0000000..80fec51
--- /dev/null
+++ b/simulationworkflowschema/tb.py
@@ -0,0 +1,98 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from nomad.metainfo import SubSection, Quantity, Reference
+from nomad.datamodel.metainfo.simulation.method import TB as TBMethodology
+from nomad.datamodel.metainfo.simulation.calculation import BandGap, BandStructure
+from .general import SimulationWorkflowResults, SimulationWorkflowMethod, SerialSimulation
+
+
+class TBResults(SimulationWorkflowResults):
+
+    band_gap_first_principles = Quantity(
+        type=Reference(BandGap),
+        shape=['*'],
+        description='''
+            Reference to the First-principles band gap.
+            ''')
+
+    band_gap_tb = Quantity(
+        type=Reference(BandGap),
+        shape=['*'],
+        description='''
+            Reference to the TB band gap.
+            ''')
+
+    band_structure_first_principles = Quantity(
+        type=Reference(BandStructure),
+        shape=['*'],
+        description='''
+        Reference to the first-principles band structure.
+        ''')
+
+    band_structure_tb = Quantity(
+        type=Reference(BandStructure),
+        shape=['*'],
+        description='''
+        Reference to the tight-Binding band structure.
+        ''')
+
+
+class TBMethod(SimulationWorkflowMethod):
+
+    tb_method_ref = Quantity(
+        type=Reference(TBMethodology),
+        description='''
+        Reference to the tight-Binding methodology.
+        ''')
+
+
+class TB(SerialSimulation):
+
+    method = SubSection(sub_section=TBMethod)
+
+    results = SubSection(sub_section=TBResults)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self.method:
+            self.method = TBMethod()
+
+        if not self.results:
+            self.results = TBResults()
+
+        if len(self.tasks) != 2:
+            logger.error('Expected two tasks.')
+            return
+
+        first_principles_task = self.tasks[0]
+        tb_task = self.tasks[1]
+
+        for name, section in self.results.m_def.all_quantities.items():
+            calc_name = '_'.join(name.split('_')[:-1])
+            if name.endswith('first_principles'):
+                calc_name = '_'.join(name.split('_')[:-2])
+            if calc_name in ['band_structure']:
+                calc_name = f'{calc_name}_electronic'
+            calc_section = []
+            if 'first_principles' in name:
+                calc_section = getattr(first_principles_task.outputs[-1].section, calc_name)
+            elif 'tb' in name:
+                calc_section = getattr(tb_task.outputs[-1].section, calc_name)
+            if calc_section:
+                self.results.m_set(section, calc_section)
diff --git a/simulationworkflowschema/thermodynamics.py b/simulationworkflowschema/thermodynamics.py
new file mode 100644
index 0000000..8500007
--- /dev/null
+++ b/simulationworkflowschema/thermodynamics.py
@@ -0,0 +1,342 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+from nptyping import NDArray
+
+from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import SubSection, Section, Quantity, Reference, derived
+from nomad.datamodel.metainfo.workflow import Link
+from nomad.datamodel.metainfo.simulation.system import System
+from .general import (
+    SimulationWorkflowResults, SimulationWorkflowMethod, SerialSimulation,
+    WORKFLOW_METHOD_NAME, WORKFLOW_RESULTS_NAME
+)
+
+
+class Decomposition(ArchiveSection):
+    '''
+    Section containing information about the system to which an unstable compound will
+    decompose to.
+    '''
+
+    m_def = Section(validate=False)
+
+    fraction = Quantity(
+        type=np.float64,
+        shape=[],
+        description='''
+        Amount of the resulting system.
+        ''')
+
+    system_ref = Quantity(
+        type=Reference(System.m_def),
+        shape=[],
+        description='''
+        Reference to the resulting system.
+        ''')
+
+    formula = Quantity(
+        type=str,
+        shape=[],
+        description='''
+        Chemical formula of the resulting system.
+        ''')
+
+
+class Stability(ArchiveSection):
+    '''
+    Section containing information regarding the stability of the system.
+    '''
+
+    m_def = Section(validate=False)
+
+    n_references = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of reference systems.
+        ''')
+
+    systems_ref = Quantity(
+        type=Reference(System.m_def),
+        shape=['n_references'],
+        description='''
+        References to the reference systems.
+        ''')
+
+    formation_energy = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description='''
+        Calculated value of the formation energy of the compound.
+        ''')
+
+    delta_formation_energy = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description='''
+        Energy with respect to the convex hull.
+        ''')
+
+    n_references = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of reference systems.
+        ''')
+
+    is_stable = Quantity(
+        type=bool,
+        shape=[],
+        description='''
+        Indicates if a compound is stable.
+        ''')
+
+    decomposition = SubSection(sub_section=Decomposition.m_def, repeats=True)
+
+
+class ThermodynamicsResults(SimulationWorkflowResults):
+
+    n_values = Quantity(
+        type=int,
+        shape=[],
+        description='''
+        Number of thermodynamics property evaluations.
+        ''')
+
+    temperature = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='kelvin',
+        description='''
+        Specifies the temperatures at which properties such as the Helmholtz free energy
+        are calculated.
+        ''')
+
+    pressure = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='pascal',
+        description='''
+        Array containing the values of the pressure (one third of the trace of the stress
+        tensor) corresponding to each property evaluation.
+        ''')
+
+    helmholtz_free_energy = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule',
+        description='''
+        Helmholtz free energy per unit cell at constant volume.
+        ''')
+
+    heat_capacity_c_p = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule / kelvin',
+        description='''
+        Heat capacity per cell unit at constant pressure.
+        ''')
+
+    heat_capacity_c_v = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule / kelvin',
+        description='''
+        Heat capacity per cell unit at constant volume.
+        ''')
+
+    @derived(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule / (kelvin * kilogram)',
+        description='''
+        Specific heat capacity at constant volume.
+        ''',
+        cached=True
+    )
+    def heat_capacity_c_v_specific(self) -> NDArray:
+        """Returns the specific heat capacity by dividing the heat capacity per
+        cell with the mass of the atoms in the cell.
+        """
+        import nomad.atomutils
+        workflow = self.m_parent
+        if not workflow._systems or not workflow._systems[0].atoms:
+            return
+        atomic_numbers = workflow._systems[0].atoms.species
+        mass_per_unit_cell = nomad.atomutils.get_summed_atomic_mass(atomic_numbers)
+        heat_capacity = self.heat_capacity_c_v
+        specific_heat_capacity = heat_capacity / mass_per_unit_cell
+
+        return specific_heat_capacity.magnitude
+
+    vibrational_free_energy_at_constant_volume = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule',
+        description='''
+        Holds the vibrational free energy per cell unit at constant volume.
+        ''')
+
+    @derived(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule / kilogram',
+        description='''
+        Stores the specific vibrational free energy at constant volume.
+        ''',
+        cached=True
+    )
+    def vibrational_free_energy_at_constant_volume_specific(self) -> NDArray:
+        import nomad.atomutils
+        workflow = self.m_parent
+        if not workflow._systems or not workflow._systems[0].atoms:
+            return
+        atomic_numbers = workflow._systems[0].atoms.species
+        mass_per_unit_cell = nomad.atomutils.get_summed_atomic_mass(atomic_numbers)
+        free_energy = self.vibrational_free_energy_at_constant_volume
+        specific_free_energy = free_energy / mass_per_unit_cell
+
+        return specific_free_energy.magnitude
+
+    vibrational_free_energy = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule',
+        description='''
+        Calculated value of the vibrational free energy, F_vib.
+        ''')
+
+    vibrational_internal_energy = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule',
+        description='''
+        Calculated value of the vibrational internal energy, U_vib.
+        ''')
+
+    vibrational_entropy = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule / kelvin',
+        description='''
+        Calculated value of the vibrational entropy, S.
+        ''')
+
+    gibbs_free_energy = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule',
+        description='''
+        Calculated value of the Gibbs free energy, G.
+        ''')
+
+    entropy = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule / kelvin',
+        description='''
+        Calculated value of the entropy.
+        ''')
+
+    enthalpy = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule',
+        description='''
+        Calculated value of enthalpy.
+        ''')
+
+    internal_energy = Quantity(
+        type=np.float64,
+        shape=['n_values'],
+        unit='joule',
+        description='''
+        Calculated value of the internal energy, U.
+        ''')
+
+    stability = SubSection(sub_section=Stability.m_def, repeats=False)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        try:
+            calculations = archive.run[-1].calculation
+        except Exception:
+            calculations = []
+
+        def set_thermo_property(name):
+            values = []
+            quantity = None
+            for calc in calculations:
+                if hasattr(calc, name):
+                    try:
+                        quantity = calc[name]
+                        values.append(quantity.magnitude if hasattr(quantity, 'magnitude') else quantity)
+                        continue
+                    except Exception:
+                        pass
+                # TODO section thermodynamics should be removed
+                for thermo in calc.thermodynamics:
+                    try:
+                        quantity = thermo[name]
+                        values.append(quantity.magnitude if hasattr(quantity, 'magnitude') else quantity)
+                    except Exception:
+                        pass
+            if len(values) == 0:
+                return
+
+            unit = quantity.units if hasattr(quantity, 'units') else 1.0
+            setattr(self, name, np.array(values) * unit)
+
+        if self.temperature is None:
+            set_thermo_property('temperature')
+
+        if self.helmholtz_free_energy is None:
+            set_thermo_property('helmholtz_free_energy')
+
+        if self.vibrational_free_energy_at_constant_volume is None:
+            set_thermo_property('vibrational_free_energy_at_constant_volume')
+
+        if self.heat_capacity_c_v is None:
+            set_thermo_property('heat_capacity_c_v')
+
+
+class ThermodynamicsMethod(SimulationWorkflowMethod):
+
+    pass
+
+
+class Thermodynamics(SerialSimulation):
+
+    method = SubSection(sub_section=ThermodynamicsMethod)
+
+    results = SubSection(sub_section=ThermodynamicsResults)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if not self.method:
+            self.method = ThermodynamicsMethod()
+            self.inputs.append(Link(name=WORKFLOW_METHOD_NAME, section=self.method))
+
+        if not self.results:
+            self.results = ThermodynamicsResults()
+            self.outputs.append(Link(name=WORKFLOW_RESULTS_NAME, section=self.results))
diff --git a/simulationworkflowschema/xs.py b/simulationworkflowschema/xs.py
new file mode 100644
index 0000000..d08bcd6
--- /dev/null
+++ b/simulationworkflowschema/xs.py
@@ -0,0 +1,134 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+from nomad.metainfo import SubSection, Quantity, Reference
+from nomad.datamodel.metainfo.simulation.calculation import (
+    BandGap, Dos, BandStructure, Spectra,
+    ElectronicStructureProvenance
+)
+from .general import (
+    SimulationWorkflowResults, SimulationWorkflowMethod, SerialSimulation
+)
+from .photon_polarization import PhotonPolarizationResults
+
+
+class XSResults(SimulationWorkflowResults):
+    '''Groups DFT, GW and PhotonPolarization outputs: band gaps (DFT, GW), DOS (DFT, GW),
+    band structures (DFT, GW), spectra (PhotonPolarization). The ResultsNormalizer takes
+    care of adding a label 'DFT' or 'GW' in the method `get_xs_workflow_properties`.
+    '''
+
+    band_gap_dft = Quantity(
+        type=Reference(BandGap),
+        shape=['*'],
+        description='''
+        Reference to the DFT band gap.
+        ''')
+
+    band_gap_gw = Quantity(
+        type=Reference(BandGap),
+        shape=['*'],
+        description='''
+        Reference to the GW band gap.
+        ''')
+
+    band_structure_dft = Quantity(
+        type=Reference(BandStructure),
+        shape=['*'],
+        description='''
+        Reference to the DFT density of states.
+        ''')
+
+    band_structure_gw = Quantity(
+        type=Reference(BandStructure),
+        shape=['*'],
+        description='''
+        Reference to the GW density of states.
+        ''')
+
+    dos_dft = Quantity(
+        type=Reference(Dos),
+        shape=['*'],
+        description='''
+        Reference to the DFT band structure.
+        ''')
+
+    dos_gw = Quantity(
+        type=Reference(Dos),
+        shape=['*'],
+        description='''
+        Reference to the GW band structure.
+        ''')
+
+    spectra = SubSection(sub_section=PhotonPolarizationResults, repeats=True)
+
+
+class XSMethod(SimulationWorkflowMethod):
+
+    pass
+
+
+class XS(SerialSimulation):
+    '''The XS workflow is generated in an extra EntryArchive IF both the DFT SinglePoint
+    and the PhotonPolarization EntryArchives are present in the upload.
+    '''
+    # TODO extend to reference a GW SinglePoint.
+
+    method = SubSection(sub_section=XSMethod)
+
+    results = SubSection(sub_section=XSResults)
+
+    def normalize(self, archive, logger):
+        super().normalize(archive, logger)
+
+        if len(self.tasks) < 2:
+            logger.error('Expected more than one task: DFT+PhotonPolarization or DFT+GW+PhotonPolarization.')
+            return
+
+        dft_task = self.tasks[0]
+        xs_tasks = [self.tasks[i] for i in range(1, len(self.tasks))]
+        gw_task = None
+        # Check if the xs_tasks contain GW SinglePoint or a list of PhotonPolarizations
+        if xs_tasks[0].task.m_def.name != 'PhotonPolarization':
+            gw_task = xs_tasks[0]
+            xs_tasks.pop(0)  # we delete the [0] element associated with GW in case DFT+GW+PhotonPolarization workflow
+
+        if not self.results:
+            self.results = XSResults()
+
+        for name, section in self.results.m_def.all_quantities.items():
+            calc_name = '_'.join(name.split('_')[:-1])
+            if calc_name in ['dos', 'band_structure']:
+                calc_name = f'{calc_name}_electronic'
+            calc_section = []
+            if 'dft' in name:
+                calc_section = getattr(dft_task.outputs[-1].section, calc_name)
+            elif 'gw' in name and gw_task:
+                calc_section = getattr(gw_task.outputs[-1].section, calc_name)
+            elif name == 'spectra':
+                pass
+            if calc_section:
+                self.results.m_set(section, calc_section)
+        for xs in xs_tasks:
+            if xs.m_xpath('task.results'):
+                photon_results = xs.task.results
+                # Adding provenance to BSE method section, in addition to the existent 'photon' provenance
+                if xs.task.m_xpath('inputs[1].section'):
+                    for spectra in photon_results.spectrum_polarization:
+                        provenance = ElectronicStructureProvenance(methodology=xs.task.inputs[1].section, label='bse')
+                        spectra.m_add_sub_section(Spectra.provenance, provenance)
+                self.results.m_add_sub_section(XSResults.spectra, photon_results)
diff --git a/tests/conftest.py b/tests/conftest.py
new file mode 100644
index 0000000..da10fb6
--- /dev/null
+++ b/tests/conftest.py
@@ -0,0 +1,1134 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np
+from typing import List, Union
+import pytest
+from ase import Atoms as aseAtoms
+import ase.build
+import re
+
+from nomad.units import ureg
+from nomad.normalizing import normalizers
+from nomad.utils import get_logger
+from nomad.datamodel import EntryArchive, EntryMetadata
+from nomad.datamodel.metainfo.simulation.run import Run, Program
+from nomad.datamodel.metainfo.simulation.method import (
+    Method, BasisSetContainer, BasisSet, Electronic, DFT, XCFunctional, Functional,
+    Electronic, Smearing, Scf, GW, Photon, BSE, DMFT, AtomParameters, TB, Wannier,
+    LatticeModelHamiltonian, HubbardKanamoriModel)
+from nomad.datamodel.metainfo.simulation.calculation import (
+    Calculation, Energy, EnergyEntry, Dos, DosValues, BandStructure, BandEnergies,
+    RadiusOfGyration, RadiusOfGyrationValues, GreensFunctions, Spectra, ElectronicStructureProvenance)
+
+from nomad.datamodel.metainfo.simulation.method import (
+    Method, BasisSetContainer, BasisSet, Electronic, XCFunctional, Functional, DFT, GW
+)
+from nomad.datamodel.metainfo.simulation.system import AtomsGroup, System, Atoms
+from nomad.datamodel.metainfo.workflow import (
+    Link, TaskReference
+)
+from simulationworkflowschema.molecular_dynamics import (
+    DiffusionConstantValues,
+    MeanSquaredDisplacement,
+    MeanSquaredDisplacementValues,
+    RadialDistributionFunction,
+    RadialDistributionFunctionValues,
+)
+from simulationworkflowschema.equation_of_state import EOSFit
+from simulationworkflowschema import (
+    MolecularDynamicsMethod,
+    MolecularDynamicsResults,
+    SinglePoint,
+    GeometryOptimization,
+    GeometryOptimizationMethod,
+    Elastic,
+    ElasticResults,
+    MolecularDynamics,
+    EquationOfState,
+    EquationOfStateResults,
+    GWMethod, GW as GWworkflow, DMFTMethod, DMFT as DMFTworkflow, PhotonPolarization,
+    PhotonPolarizationMethod, PhotonPolarizationResults, XS as XSworkflow, MaxEntMethod,
+    MaxEnt as MaxEntworkflow
+)
+
+
+LOGGER = get_logger(__name__)
+
+def run_normalize(entry_archive: EntryArchive) -> EntryArchive:
+    for normalizer_class in normalizers:
+        normalizer = normalizer_class(entry_archive)
+        normalizer.normalize()
+    return entry_archive
+
+
+def get_template_computation() -> EntryArchive:
+    '''Returns a basic archive template for a computational calculation
+    '''
+    template = EntryArchive()
+    run = template.m_create(Run)
+    run.program = Program(name='VASP', version='4.6.35')
+    system = run.m_create(System)
+    system.atoms = Atoms(
+        lattice_vectors=[
+            [5.76372622e-10, 0.0, 0.0],
+            [0.0, 5.76372622e-10, 0.0],
+            [0.0, 0.0, 4.0755698899999997e-10]
+        ],
+        positions=[
+            [2.88186311e-10, 0.0, 2.0377849449999999e-10],
+            [0.0, 2.88186311e-10, 2.0377849449999999e-10],
+            [0.0, 0.0, 0.0],
+            [2.88186311e-10, 2.88186311e-10, 0.0],
+        ],
+        labels=['Br', 'K', 'Si', 'Si'],
+        periodic=[True, True, True])
+    scc = run.m_create(Calculation)
+    scc.system_ref = system
+    scc.energy = Energy(
+        free=EnergyEntry(value=-1.5936767191492225e-18),
+        total=EnergyEntry(value=-1.5935696296699573e-18),
+        total_t0=EnergyEntry(value=-3.2126683561907e-22))
+    return template
+
+
+def get_template_dft() -> EntryArchive:
+    '''Returns a basic archive template for a DFT calculation.
+    '''
+    template = get_template_computation()
+    run = template.run[-1]
+    method = run.m_create(Method)
+    method.electrons_representation = [BasisSetContainer(
+        type='plane waves',
+        scope=['wavefunction'],
+        basis_set=[BasisSet(
+            type='plane waves',
+            scope=['valence'],
+        )]
+    )]
+    method.electronic = Electronic(method='DFT')
+    xc_functional = XCFunctional(exchange=[Functional(name='GGA_X_PBE')])
+    method.dft = DFT(xc_functional=xc_functional)
+    scc = run.calculation[-1]
+    scc.method_ref = method
+    template.workflow2 = GeometryOptimization()
+    return template
+
+
+def get_template_excited(type: str) -> EntryArchive:
+    '''Returns a basic archive template for a ExcitedState calculation.
+    '''
+    template = get_template_computation()
+    run = template.run[-1]
+    method = run.m_create(Method)
+    if type == 'GW':
+        method.gw = GW(type='G0W0')
+    elif type == 'Photon':
+        photon = Photon(multipole_type='dipole')
+        method.m_add_sub_section(Method.photon, photon)
+    elif type == 'BSE':
+        method.bse = BSE(type='Singlet', solver='Lanczos-Haydock')
+    scc = run.calculation[-1]
+    scc.method_ref = method
+    template.workflow2 = SinglePoint()
+    return template
+
+
+def get_template_tb_wannier() -> EntryArchive:
+    '''Returns a basic archive template for a TB calculation.
+    '''
+    template = get_template_computation()
+    run = template.run[-1]
+    run.program = Program(name='Wannier90', version='3.1.0')
+    method = run.m_create(Method)
+    method_tb = method.m_create(TB)
+    method_tb.name = 'Wannier'
+    method_tb.wannier = Wannier(is_maximally_localized=False)
+    system = run.system[-1]
+    system.m_add_sub_section(System.atoms_group, AtomsGroup(
+        label='Br',
+        type='projection',
+        index=0,
+        is_molecule=False,
+        n_atoms=1,
+        atom_indices=np.array([0])
+    ))
+    scc = run.calculation[-1]
+    scc.method_ref = method
+    template.workflow2 = SinglePoint()
+    return template
+
+
+def get_template_dmft() -> EntryArchive:
+    '''Returns a basic archive template for a DMFT calculation.
+    '''
+    template = get_template_computation()
+    run = template.run[-1]
+    run.program = Program(name='w2dynamics')
+    input_method = run.m_create(Method)
+    input_model = input_method.m_create(LatticeModelHamiltonian)
+    input_model.hubbard_kanamori_model.append(HubbardKanamoriModel(orbital='d', u=4.0e-19, jh=0.6e-19))
+    method_dmft = run.m_create(Method)
+    method_dmft.dmft = DMFT(
+        impurity_solver='CT-HYB', n_impurities=1, n_electrons=[1.0], n_correlated_orbitals=[3.0],
+        inverse_temperature=60.0, magnetic_state='paramagnetic')
+    method_dmft.starting_method_ref = input_method
+    scc = run.calculation[-1]
+    scc.method_ref = method_dmft
+    template.workflow2 = SinglePoint()
+    return template
+
+
+def get_template_maxent() -> EntryArchive:
+    '''Returns a basic archive template for a MaxEnt analytical continuation calculation.
+    '''
+    # TODO update when MaxEnt methodology is defined
+    template = get_template_computation()
+    run = template.run[-1]
+    run.program = Program(name='w2dynamics')
+    method = run.m_create(Method)
+    scc = run.calculation[-1]
+    scc.method_ref = method
+    template.workflow2 = SinglePoint()
+    return template
+
+
+def get_template_for_structure(atoms: aseAtoms) -> EntryArchive:
+    template = get_template_dft()
+    template.run[0].calculation[0].system_ref = None
+    template.run[0].calculation[0].eigenvalues.append(BandEnergies())
+    template.run[0].calculation[0].eigenvalues[0].kpoints = [[0, 0, 0]]
+    template.run[0].system = None
+
+    # Fill structural information
+    # system = template.run[0].m_create(System)
+    # system.atom_positions = atoms.get_positions() * 1E-10
+    # system.atom_labels = atoms.get_chemical_symbols()
+    # system.simulation_cell = atoms.get_cell() * 1E-10
+    # system.configuration_periodic_dimensions = atoms.get_pbc()
+    system = get_section_system(atoms)
+    template.run[0].m_add_sub_section(Run.system, system)
+
+    return run_normalize(template)
+
+
+def get_section_system(atoms: aseAtoms):
+    system = System()
+    system.atoms = aseAtoms(
+        positions=atoms.get_positions() * 1E-10,
+        labels=atoms.get_chemical_symbols(),
+        lattice_vectors=atoms.get_cell() * 1E-10,
+        periodic=atoms.get_pbc())
+    return system
+
+
+def add_template_dos(
+        template: EntryArchive,
+        fill: List = [[[0, 1], [2, 3]]],
+        energy_reference_fermi: Union[float, None] = None,
+        energy_reference_highest_occupied: Union[float, None] = None,
+        energy_reference_lowest_unoccupied: Union[float, None] = None,
+        n_values: int = 101,
+        type: str = 'electronic') -> EntryArchive:
+    '''Used to create a test data for DOS.
+
+    Args:
+        fill: List containing the energy ranges (eV) that should be filled with
+            non-zero values, e.g. [[[0, 1], [2, 3]]]. Defaults to single channel DOS
+            with a gap.
+        energy_fermi: Fermi energy (eV)
+        energy_reference_highest_occupied: Highest occupied energy (eV) as given by a parser.
+        energy_reference_lowest_unoccupied: Lowest unoccupied energy (eV) as given by a parser.
+        type: 'electronic' or 'vibrational'
+        has_references: Whether the DOS has energy references or not.
+    '''
+    if len(fill) > 1 and type != 'electronic':
+        raise ValueError('Cannot create spin polarized DOS for non-electronic data.')
+    scc = template.run[0].calculation[0]
+    dos_type = Calculation.dos_electronic if type == 'electronic' else Calculation.dos_phonon
+    energies = np.linspace(-5, 5, n_values)
+    for i, range_list in enumerate(fill):
+        dos = scc.m_create(Dos, dos_type)
+        dos.spin_channel = i if (len(fill) == 2 and type == 'electronic') else None
+        dos.energies = energies * ureg.electron_volt
+        dos_total = dos.m_create(DosValues, Dos.total)
+        dos_value = np.zeros(n_values)
+        for r in range_list:
+            idx_bottom = (np.abs(energies - r[0])).argmin()
+            idx_top = (np.abs(energies - r[1])).argmin()
+            dos_value[idx_bottom:idx_top] = 1
+        dos_total.value = dos_value
+
+    if energy_reference_fermi is not None:
+        energy_reference_fermi *= ureg.electron_volt
+    if energy_reference_highest_occupied is not None:
+        energy_reference_highest_occupied *= ureg.electron_volt
+    if energy_reference_lowest_unoccupied is not None:
+        energy_reference_lowest_unoccupied *= ureg.electron_volt
+    scc.energy = Energy(
+        fermi=energy_reference_fermi,
+        highest_occupied=energy_reference_highest_occupied,
+        lowest_unoccupied=energy_reference_lowest_unoccupied)
+    return template
+
+
+def get_template_dos(
+        fill: List = [[[0, 1], [2, 3]]],
+        energy_reference_fermi: Union[float, None] = None,
+        energy_reference_highest_occupied: Union[float, None] = None,
+        energy_reference_lowest_unoccupied: Union[float, None] = None,
+        n_values: int = 101,
+        type: str = 'electronic',
+        normalize: bool = True) -> EntryArchive:
+
+    archive = get_template_dft()
+    archive = add_template_dos(archive, fill, energy_reference_fermi,
+                               energy_reference_highest_occupied,
+                               energy_reference_lowest_unoccupied,
+                               n_values, type)
+    if normalize:
+        archive = run_normalize(archive)
+    return archive
+
+
+def add_template_band_structure(
+        template: EntryArchive,
+        band_gaps: List = None,
+        type: str = 'electronic',
+        has_references: bool = True,
+        has_reciprocal_cell: bool = True) -> EntryArchive:
+    '''Used to create a test data for band structures.
+
+    Args:
+        band_gaps: List containing the band gap value and band gap type as a
+            tuple, e.g. [(1, 'direct'), (0.5, 'indirect)]. Band gap values are
+            in eV. Use a list of Nones if you don't want a gap for a specific
+            channel.
+        type: 'electronic' or 'vibrational'
+        has_references: Whether the band structure has energy references or not.
+        has_reciprocal_cell: Whether the reciprocal cell is available or not.
+    '''
+    if band_gaps is None:
+        band_gaps = [None]
+    if not has_reciprocal_cell:
+        template.run[0].system[0].atoms = None
+    scc = template.run[0].calculation[0]
+    if type == 'electronic':
+        bs = scc.m_create(BandStructure, Calculation.band_structure_electronic)
+        n_spin_channels = len(band_gaps)
+        fermi: List[float] = []
+        highest: List[float] = []
+        lowest: List[float] = []
+        for gap in band_gaps:
+            if gap is None:
+                highest.append(0)
+                lowest.append(0)
+                fermi.append(0)
+            else:
+                fermi.append(1 * 1.60218e-19)
+
+        if has_references:
+            scc.energy = Energy(fermi=fermi[0])
+            if len(highest) > 0:
+                scc.energy.highest_occupied = highest[0]
+            if len(lowest) > 0:
+                scc.energy.lowest_unoccupied = lowest[0]
+    else:
+        bs = scc.m_create(BandStructure, Calculation.band_structure_phonon)
+        n_spin_channels = 1
+    n_segments = 2
+    full_space = np.linspace(0, 2 * np.pi, 200)
+    k, m = divmod(len(full_space), n_segments)
+    space = list((full_space[i * k + min(i, m):(i + 1) * k + min(i + 1, m)] for i in range(n_segments)))
+    for i_seg in range(n_segments):
+        krange = space[i_seg]
+        n_points = len(krange)
+        seg = bs.m_create(BandEnergies)
+        energies = np.zeros((n_spin_channels, n_points, 2))
+        k_points = np.zeros((n_points, 3))
+        k_points[:, 0] = np.linspace(0, 1, n_points)
+        if type == 'electronic':
+            for i_spin in range(n_spin_channels):
+                if band_gaps[i_spin] is not None:
+                    if band_gaps[i_spin][1] == 'direct':
+                        energies[i_spin, :, 0] = -np.cos(krange)
+                        energies[i_spin, :, 1] = np.cos(krange)
+                    elif band_gaps[i_spin][1] == 'indirect':
+                        energies[i_spin, :, 0] = -np.cos(krange)
+                        energies[i_spin, :, 1] = np.sin(krange)
+                    else:
+                        raise ValueError('Invalid band gap type')
+                    energies[i_spin, :, 1] += 2 + band_gaps[i_spin][0]
+                else:
+                    energies[i_spin, :, 0] = -np.cos(krange)
+                    energies[i_spin, :, 1] = np.cos(krange)
+        else:
+            energies[0, :, 0] = -np.cos(krange)
+            energies[0, :, 1] = np.cos(krange)
+        seg.energies = energies * 1.60218e-19
+        seg.kpoints = k_points
+    return template
+
+
+def get_template_band_structure(
+        band_gaps: List = None,
+        type: str = 'electronic',
+        has_references: bool = True,
+        has_reciprocal_cell: bool = True,
+        normalize: bool = True) -> EntryArchive:
+
+    archive = get_template_dft()
+    archive = add_template_band_structure(archive, band_gaps, type,
+                                          has_references, has_reciprocal_cell)
+    if normalize:
+        archive = run_normalize(archive)
+    return archive
+
+
+def add_template_greens_functions(template: EntryArchive) -> EntryArchive:
+    '''Used to create a test data for Greens functions.
+    '''
+    scc = template.run[0].calculation[0]
+    sec_gfs = scc.m_create(GreensFunctions)
+    sec_gfs.matsubara_freq = np.array([-2.0, -1.0, 0.0, 1.0, 2.0])
+    sec_gfs.tau = np.array([-2.0, -1.0, 0.0, 1.0, 2.0])
+    n_atoms = 1
+    n_spin = 2
+    n_orbitals = 3
+    n_iw = len(sec_gfs.matsubara_freq)
+    self_energy_iw = [[[[w * 1j + o + s + a for w in range(n_iw)] for o in range(n_orbitals)] for s in range(n_spin)] for a in range(n_atoms)]
+    sec_gfs.self_energy_iw = self_energy_iw
+    sec_gfs.greens_function_tau = self_energy_iw
+    return template
+
+
+def get_template_gw_workflow() -> EntryArchive:
+    '''Returns a basic archive template for a GW workflow entry, composed of two main tasks:
+    DFT GeometryOptimization and GW SinglePoint.'''
+    # Defining DFT and GW SinglePoint archives and adding band_structure and dos to them.
+    archive_dft = get_template_dft()
+    archive_gw = get_template_excited(type='GW')
+    archive_dft = add_template_band_structure(archive_dft)
+    archive_gw = add_template_band_structure(archive_gw)
+    archive_dft = add_template_dos(archive_dft)
+    archive_gw = add_template_dos(archive_gw)
+    # Normalizing SinglePoint archives
+    run_normalize(archive_dft)
+    run_normalize(archive_gw)
+    # Defining DFT and GW tasks for later the GW workflow
+    task_dft = TaskReference(task=archive_dft.workflow2)
+    task_dft.name = 'DFT'
+    task_dft.inputs = [Link(name='Input structure', section=archive_dft.run[-1].system[-1])]
+    task_dft.outputs = [Link(name='Output DFT calculation', section=archive_dft.run[-1].calculation[-1])]
+    task_gw = TaskReference(task=archive_gw.workflow2)
+    task_gw.name = 'GW'
+    task_gw.inputs = [Link(name='Output DFT calculation', section=archive_dft.run[-1].calculation[-1])]
+    task_gw.outputs = [Link(name='Output GW calculation', section=archive_gw.run[-1].calculation[-1])]
+    # GW workflow entry (no need of creating Method nor Calculation)
+    template = EntryArchive()
+    run = template.m_create(Run)
+    run.program = archive_dft.run[-1].program
+    run.system = archive_dft.run[-1].system
+    workflow = GWworkflow()
+    workflow.name = 'GW'
+    workflow_method = GWMethod(
+        gw_method_ref=archive_gw.run[-1].method[-1].gw,
+        starting_point=archive_dft.run[-1].method[-1].dft.xc_functional,
+        electrons_representation=archive_dft.run[-1].method[-1].electrons_representation[-1])
+    workflow.m_add_sub_section(GWworkflow.method, workflow_method)
+    workflow.m_add_sub_section(GWworkflow.inputs, Link(name='Input structure', section=archive_dft.run[-1].system[-1]))
+    workflow.m_add_sub_section(GWworkflow.outputs, Link(name='Output GW calculation', section=archive_gw.run[-1].calculation[-1]))
+    workflow.m_add_sub_section(GWworkflow.tasks, task_dft)
+    workflow.m_add_sub_section(GWworkflow.tasks, task_gw)
+    template.workflow2 = workflow
+    return template
+
+
+def get_template_dmft_workflow() -> EntryArchive:
+    # Defining Projection and DMFT SinglePoint archives and adding band_structure and greens_functions to them.
+    archive_tb = get_template_tb_wannier()
+    archive_dmft = get_template_dmft()
+    archive_tb = add_template_band_structure(archive_tb)
+    archive_dmft = add_template_greens_functions(archive_dmft)
+    # Normalizing SinglePoint archives BEFORE defining the DMFT workflow entry
+    run_normalize(archive_tb)
+    run_normalize(archive_dmft)
+    # Defining Projection and DMFT tasks for later the DMFT workflow
+    task_proj = TaskReference(task=archive_tb.workflow2)
+    task_proj.name = 'Projection'
+    task_proj.inputs = [Link(name='Input structure', section=archive_tb.run[-1].system[-1])]
+    task_proj.outputs = [Link(name='Output TB calculation', section=archive_tb.run[-1].calculation[-1])]
+    task_dmft = TaskReference(task=archive_dmft.workflow2)
+    task_dmft.name = 'DMFT'
+    task_dmft.inputs = [Link(name='Output TB calculation', section=archive_tb.run[-1].calculation[-1])]
+    task_dmft.outputs = [Link(name='Output DMFT calculation', section=archive_dmft.run[-1].calculation[-1])]
+    # DMFT workflow entry (no need of creating Method nor Calculation)
+    template = EntryArchive()
+    run = template.m_create(Run)
+    run.program = archive_dmft.run[-1].program
+    run.system = archive_tb.run[-1].system
+    workflow = DMFTworkflow()
+    workflow.name = 'DMFT'
+    workflow_method = DMFTMethod(
+        tb_method_ref=archive_tb.run[-1].method[-1].tb,
+        dmft_method_ref=archive_dmft.run[-1].method[-1].dmft)
+    workflow.m_add_sub_section(DMFTworkflow.method, workflow_method)
+    workflow.m_add_sub_section(DMFTworkflow.inputs, Link(name='Input structure', section=archive_tb.run[-1].system[-1]))
+    workflow.m_add_sub_section(DMFTworkflow.outputs, Link(name='Output DMFT calculation', section=archive_dmft.run[-1].calculation[-1]))
+    workflow.m_add_sub_section(DMFTworkflow.tasks, task_proj)
+    workflow.m_add_sub_section(DMFTworkflow.tasks, task_dmft)
+    template.workflow2 = workflow
+    return template
+
+
+def get_template_maxent_workflow() -> EntryArchive:
+    # Defining Projection and DMFT SinglePoint archives and adding band_structure and greens_functions to them.
+    archive_dmft = get_template_dmft()
+    archive_maxent = get_template_maxent()
+    archive_dmft = add_template_greens_functions(archive_dmft)
+    archive_maxent = add_template_greens_functions(archive_maxent)
+    # Normalizing SinglePoint archives BEFORE defining the DMFT workflow entry
+    run_normalize(archive_dmft)
+    run_normalize(archive_maxent)
+    # Defining Projection and DMFT tasks for later the DMFT workflow
+    task_dmft = TaskReference(task=archive_dmft.workflow2)
+    task_dmft.name = 'DMFT'
+    task_dmft.inputs = [Link(name='Input structure', section=archive_dmft.run[-1].system[-1])]
+    task_dmft.outputs = [Link(name='Output DMFT calculation', section=archive_dmft.run[-1].calculation[-1])]
+    task_maxent = TaskReference(task=archive_dmft.workflow2)
+    task_maxent.name = 'MaxEnt Sigma'
+    task_maxent.inputs = [Link(name='Output DMFT calculation', section=archive_dmft.run[-1].calculation[-1])]
+    task_maxent.outputs = [Link(name='Output MaxEnt Sigma calculation', section=archive_maxent.run[-1].calculation[-1])]
+    # DMFT workflow entry (no need of creating Method)
+    template = EntryArchive()
+    run = template.m_create(Run)
+    run.program = archive_dmft.run[-1].program
+    run.system = archive_dmft.run[-1].system
+    scc = run.m_create(Calculation)
+    scc.system_ref = run.system[-1]
+    template = add_template_dos(template)
+    workflow = MaxEntworkflow()
+    workflow.name = 'MaxEnt'
+    workflow_method = MaxEntMethod(
+        dmft_method_ref=archive_dmft.run[-1].method[-1].dmft,
+        maxent_method_ref=archive_maxent.run[-1].method[-1])
+    workflow.m_add_sub_section(MaxEntworkflow.method, workflow_method)
+    workflow.m_add_sub_section(MaxEntworkflow.inputs, Link(name='Input structure', section=archive_dmft.run[-1].system[-1]))
+    outputs = [
+        Link(name='Output MaxEnt Sigma calculation', section=archive_dmft.run[-1].calculation[-1]),
+        Link(name='Output MaxEnt calculation', section=template.run[-1].calculation[-1])]
+    workflow.outputs = outputs
+    workflow.m_add_sub_section(MaxEntworkflow.tasks, task_dmft)
+    workflow.m_add_sub_section(MaxEntworkflow.tasks, task_maxent)
+    template.workflow2 = workflow
+    return template
+
+
+def get_template_bse_workflow() -> EntryArchive:
+    '''Returns a basic archive template for a BSE workflow entry, composed of two tasks:
+    PhotonPolarization SinglePoint number 1 and PhotonPolarization SinglePoint number 2.'''
+    # Adding two spectras for both photon polarizations
+    archive_photon_1 = get_template_excited(type='Photon')
+    archive_photon_2 = get_template_excited(type='Photon')
+    n_energies = 11
+    spectra_1 = Spectra(
+        type='XAS',
+        n_energies=n_energies,
+        excitation_energies=np.linspace(0, 10, n_energies) * ureg.eV,
+        intensities=np.linspace(100, 200, n_energies),
+        intensities_units='F/m'
+    )
+    provenance_1 = ElectronicStructureProvenance(
+        label='photon',
+        methodology=archive_photon_1.run[-1].method[-1]
+    )
+    spectra_1.m_add_sub_section(Spectra.provenance, provenance_1)
+    archive_photon_1.run[-1].calculation[-1].m_add_sub_section(Calculation.spectra, spectra_1)
+    spectra_2 = Spectra(
+        type='XAS',
+        n_energies=n_energies,
+        excitation_energies=np.linspace(0, 10, n_energies) * ureg.eV,
+        intensities=np.linspace(200, 300, n_energies),
+        intensities_units='F/m'
+    )
+    provenance_2 = ElectronicStructureProvenance(
+        label='photon',
+        methodology=archive_photon_2.run[-1].method[-1]
+    )
+    spectra_2.m_add_sub_section(Spectra.provenance, provenance_2)
+    archive_photon_2.run[-1].calculation[-1].m_add_sub_section(Calculation.spectra, spectra_2)
+    # Normalizing SinglePoint archives BEFORE defining the BSE workflow entry
+    run_normalize(archive_photon_1)
+    run_normalize(archive_photon_2)
+    # Defining Photon1 and Photon2 tasks for later the BSE workflow
+    task_photon_1 = TaskReference(task=archive_photon_1.workflow2)
+    task_photon_1.name = 'Photon 1'
+    task_photon_1.inputs = [Link(name='Input structure', section=archive_photon_1.run[-1].system[-1])]
+    task_photon_1.outputs = [Link(name='Output polarization 1', section=archive_photon_1.run[-1].calculation[-1])]
+    task_photon_2 = TaskReference(task=archive_photon_2.workflow2)
+    task_photon_2.name = 'Photon 2'
+    task_photon_2.inputs = [Link(name='Input structure', section=archive_photon_1.run[-1].system[-1])]
+    task_photon_2.outputs = [Link(name='Output polarization 2', section=archive_photon_2.run[-1].calculation[-1])]
+    # BSE workflow entry (no need of creating Calculation). We need to define BSE method.
+    template = EntryArchive()
+    run = template.m_create(Run)
+    run.program = archive_photon_1.run[-1].program
+    run.system = archive_photon_1.run[-1].system
+    method = run.m_create(Method)
+    method.bse = BSE(type='Singlet', solver='Lanczos-Haydock')
+    workflow = PhotonPolarization()
+    workflow.name = 'BSE'
+    workflow_method = PhotonPolarizationMethod(bse_method_ref=template.run[-1].method[-1].bse)
+    workflow.m_add_sub_section(PhotonPolarization.method, workflow_method)
+    spectras = [spectra_1, spectra_2]
+    workflow_results = PhotonPolarizationResults(
+        n_polarizations=2,
+        spectrum_polarization=spectras
+    )
+    workflow.m_add_sub_section(PhotonPolarization.results, workflow_results)
+    workflow.m_add_sub_section(PhotonPolarization.inputs, Link(name='Input structure', section=archive_photon_1.run[-1].system[-1]))
+    workflow.m_add_sub_section(PhotonPolarization.inputs, Link(name='Input BSE methodology', section=template.run[-1].method[-1]))
+    workflow.m_add_sub_section(PhotonPolarization.outputs, Link(name='Output polarization 1', section=archive_photon_1.run[-1].calculation[-1]))
+    workflow.m_add_sub_section(PhotonPolarization.outputs, Link(name='Output polarization 2', section=archive_photon_2.run[-1].calculation[-1]))
+    workflow.m_add_sub_section(PhotonPolarization.tasks, task_photon_1)
+    workflow.m_add_sub_section(PhotonPolarization.tasks, task_photon_2)
+    template.workflow2 = workflow
+    return template
+
+
+def get_template_xs_workflow() -> EntryArchive:
+    '''Returns a basic archive template for a XS workflow entry, composed of two main tasks:
+    DFT GeometryOptimization and BSE workflow. The BSE workflow archive contains one
+    PhotonPolarization SinglePoint task.'''
+    # Defining DFT and GW SinglePoint archives and adding band_structure and dos to them.
+    archive_dft = get_template_dft()
+    archive_dft = add_template_band_structure(archive_dft)
+    archive_dft = add_template_dos(archive_dft)
+    archive_bse = get_template_bse_workflow()
+    # Normalizing SinglePoint archives BEFORE defining the XS workflow entry
+    run_normalize(archive_dft)
+    run_normalize(archive_bse)
+    # Defining DFT and BSE tasks for later the BS workflow
+    task_dft = TaskReference(task=archive_dft.workflow2)
+    task_dft.name = 'DFT'
+    task_dft.inputs = [Link(name='Input structure', section=archive_dft.run[-1].system[-1])]
+    task_dft.outputs = [Link(name='Output DFT calculation', section=archive_dft.run[-1].calculation[-1])]
+    task_bse = TaskReference(task=archive_bse.workflow2)
+    task_bse.name = 'BSE 1'
+    task_bse.inputs = [Link(name='Output DFT calculation', section=archive_dft.run[-1].calculation[-1])]
+    task_bse.outputs = [
+        Link(name='Polarization 1', section=archive_bse.workflow2.outputs[0].section),
+        Link(name='Polarization 2', section=archive_bse.workflow2.outputs[1].section)]
+    # XS (BSE) workflow entry (no need of creating Method nor Calculation)
+    template = EntryArchive()
+    run = template.m_create(Run)
+    run.program = archive_dft.run[-1].program
+    run.system = archive_dft.run[-1].system
+    workflow = XSworkflow()
+    workflow.name = 'XS'
+    workflow.m_add_sub_section(XSworkflow.inputs, Link(name='Input structure', section=archive_dft.run[-1].system[-1]))
+    workflow.m_add_sub_section(XSworkflow.outputs, Link(name='Polarization 1', section=archive_bse.workflow2.outputs[0].section))
+    workflow.m_add_sub_section(XSworkflow.outputs, Link(name='Polarization 2', section=archive_bse.workflow2.outputs[1].section))
+    workflow.m_add_sub_section(XSworkflow.tasks, task_dft)
+    workflow.m_add_sub_section(XSworkflow.tasks, task_bse)
+    template.workflow2 = workflow
+    return template
+
+
+def set_dft_values(xc_functional_names: list) -> EntryArchive:
+    ''''''
+    template = get_template_dft()
+    template.run[0].method = None
+    run = template.run[0]
+    method_dft = run.m_create(Method)
+    method_dft.electrons_representation = [BasisSetContainer(
+        type='plane waves',
+        scope=['wavefunction'],
+        basis_set=[BasisSet(
+            type='plane waves',
+            scope=['valence'],
+            cutoff=500,
+        )]
+    )]
+    method_dft.dft = DFT()
+    method_dft.electronic = Electronic(
+        method='DFT',
+        smearing=Smearing(kind='gaussian', width=1e-20),
+        n_spin_channels=2,
+        van_der_waals_method='G06',
+        relativity_method='scalar_relativistic')
+    method_dft.scf = Scf(threshold_energy_change=1e-24)
+    method_dft.dft.xc_functional = XCFunctional()
+    xc = method_dft.dft.xc_functional
+    for xc_functional_name in xc_functional_names:
+        if re.search('^HYB_', xc_functional_name):
+            xc.hybrid.append(Functional(name=xc_functional_name, weight=1.0))
+            continue
+        if re.search('_X?C_', xc_functional_name):
+            xc.correlation.append(Functional(name=xc_functional_name, weight=1.0))
+        if re.search('_XC?_', xc_functional_name):
+            xc.exchange.append(Functional(name=xc_functional_name, weight=1.0))
+        xc.correlation.append(Functional(name=xc_functional_name, weight=1.0))
+    return template
+
+
+@pytest.fixture(scope='session')
+def dft() -> EntryArchive:
+    '''DFT calculation.'''
+    template = set_dft_values(['GGA_C_PBE', 'GGA_X_PBE'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_method_referenced() -> EntryArchive:
+    '''DFT calculation with two methods: one referencing the other.'''
+    template = get_template_dft()
+    template.run[0].method = None
+    run = template.run[0]
+    method_dft = run.m_create(Method)
+    method_dft.electrons_representation = [BasisSetContainer(
+        type='plane waves',
+        scope=['wavefunction'],
+        basis_set=[BasisSet(
+            type='plane waves',
+            scope=['valence'],
+        )]
+    )]
+    method_dft.electronic = Electronic(
+        smearing=Smearing(kind='gaussian', width=1e-20),
+        n_spin_channels=2, van_der_waals_method='G06',
+        relativity_method='scalar_relativistic')
+    method_dft.scf = Scf(threshold_energy_change=1e-24)
+    method_dft.dft = DFT(xc_functional=XCFunctional())
+    method_dft.dft.xc_functional.correlation.append(Functional(name='GGA_C_PBE', weight=1.0))
+    method_dft.dft.xc_functional.exchange.append(Functional(name='GGA_X_PBE', weight=1.0))
+    method_ref = run.m_create(Method)
+    method_ref.electrons_representation = [BasisSetContainer(
+        type='plane waves',
+        scope=['wavefunction'],
+        basis_set=[BasisSet(
+            type='plane waves',
+            scope=['valence'],
+        )]
+    )]
+    method_ref.electronic = Electronic(method='DFT')
+    method_ref.core_method_ref = method_dft
+    run.calculation[0].method_ref = method_ref
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_exact_exchange() -> EntryArchive:
+    '''Add exact exchange explicitely to a PBE calculation.'''
+    template = set_dft_values(['GGA_C_PBE', 'GGA_X_PBE'])
+    template.run[0].method[0].dft.xc_functional.hybrid.append(Functional())
+    template.run[0].method[0].dft.xc_functional.hybrid[0].parameters = {'exact_exchange_mixing_factor': .25}
+    template.run[0].method[0].dft.xc_functional.hybrid[0].name = '+alpha'
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_empty() -> EntryArchive:
+    template = set_dft_values([])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_wrong() -> EntryArchive:
+    template = set_dft_values(['FOO_X_FIGHTERS', 'BAR_C_EXAM'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_pw() -> EntryArchive:
+    template = set_dft_values(['LDA_X', 'LDA_C_PW'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_m06() -> EntryArchive:
+    template = set_dft_values(['MGGA_X_M06', 'MGGA_C_M06'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_b3lyp() -> EntryArchive:
+    template = set_dft_values(['HYB_GGA_XC_B3LYP'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_pbeh() -> EntryArchive:
+    template = set_dft_values(['HYB_GGA_XC_PBEH'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_m05() -> EntryArchive:
+    template = set_dft_values(['MGGA_C_M05', 'HYB_MGGA_X_M05'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_pbe0_13() -> EntryArchive:
+    template = set_dft_values(['HYB_GGA_XC_PBE0_13'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_pbe38() -> EntryArchive:
+    template = set_dft_values(['HYB_GGA_XC_PBE38'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_pbe50() -> EntryArchive:
+    template = set_dft_values(['HYB_GGA_XC_PBE50'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_m06_2x() -> EntryArchive:
+    template = set_dft_values(['HYB_MGGA_X_M06_2X'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_m05_2x() -> EntryArchive:
+    template = set_dft_values(['MGGA_C_M05_2X', 'HYB_MGGA_X_M05_2X'])
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dft_plus_u() -> EntryArchive:
+    '''DFT+U calculation with a Hubbard model.'''
+    template = get_template_dft()
+    template.run[0].method = None
+    run = template.run[0]
+    method_dft = run.m_create(Method)
+    method_dft.electrons_representation = [BasisSetContainer(
+        type='plane waves',
+        scope=['wavefunction'],
+        basis_set=[BasisSet(
+            type='plane waves',
+            scope=['valence'],
+        )]
+    )]
+    method_dft.electronic = Electronic(
+        method='DFT+U',
+        smearing=Smearing(kind='gaussian', width=1e-20),
+        n_spin_channels=2, van_der_waals_method='G06',
+        relativity_method='scalar_relativistic')
+    method_dft.scf = Scf(threshold_energy_change=1e-24)
+    method_dft.dft = DFT(xc_functional=XCFunctional())
+    method_dft.dft.xc_functional.correlation.append(Functional(name='GGA_C_PBE', weight=1.0))
+    method_dft.dft.xc_functional.exchange.append(Functional(name='GGA_X_PBE', weight=1.0))
+    method_dft.atom_parameters.append(AtomParameters(label='Ti'))
+    method_dft.atom_parameters[0].hubbard_kanamori_model = HubbardKanamoriModel(
+        orbital='3d', u=4.5e-19, j=1.0e-19, double_counting_correction='Dudarev')
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def tb_wannier() -> EntryArchive:
+    '''Wannier TB calculation.'''
+    template = get_template_tb_wannier()
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def gw() -> EntryArchive:
+    '''GW calculation.'''
+    template = get_template_excited(type='GW')
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def bse() -> EntryArchive:
+    '''BSE calculation.'''
+    template = get_template_excited(type='BSE')
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dmft() -> EntryArchive:
+    '''DMFT calculation.'''
+    template = get_template_dmft()
+    return run_normalize(template)
+
+
+
+@pytest.fixture(scope='session')
+def mechanical_elastic() -> EntryArchive:
+    '''Entry with mechanical properties.'''
+    template = get_template_dft()
+
+    # Elastic workflow
+    template.workflow2 = Elastic()
+    template.workflow2.results = ElasticResults(
+        shear_modulus_hill=10000,
+        shear_modulus_reuss=10000,
+        shear_modulus_voigt=10000,
+    )
+
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def mechanical_eos() -> EntryArchive:
+    '''Entry with mechanical properties.'''
+    template = get_template_dft()
+
+    # EOS workflow
+    template.workflow2 = EquationOfState()
+    template.workflow2.results = EquationOfStateResults(
+        volumes=np.linspace(0, 10, 10) * ureg.angstrom ** 3,
+        energies=np.linspace(0, 10, 10) * ureg.electron_volt,
+    )
+    eos_fit = template.workflow2.results.m_create(EOSFit)
+    eos_fit.function_name = 'murnaghan'
+    eos_fit.fitted_energies = np.linspace(0, 10, 10) * ureg.electron_volt
+    eos_fit.bulk_modulus = 10000
+
+    return run_normalize(template)
+
+
+
+@pytest.fixture(scope='session')
+def single_point() -> EntryArchive:
+    '''Single point calculation.'''
+    template = get_template_dft()
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def gw_workflow() -> EntryArchive:
+    '''GW workflow (DFT+GW) EntryArchive.'''
+    template = get_template_gw_workflow()
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def dmft_workflow() -> EntryArchive:
+    '''DMFT workflow (Projection+DMFT) EntryArchive.'''
+    template = get_template_dmft_workflow()
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def maxent_workflow() -> EntryArchive:
+    '''MaxEnt workflow (DMFT+MaxEnt Sigma) EntryArchive.'''
+    template = get_template_maxent_workflow()
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def bse_workflow() -> EntryArchive:
+    '''BSE workflow (Photon1+Photon2) EntryArchive'''
+    template = get_template_bse_workflow()
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def xs_workflow() -> EntryArchive:
+    '''XS workflow (DFT+BSEworkflow) EntryArchive.'''
+    template = get_template_xs_workflow()
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def geometry_optimization() -> EntryArchive:
+    template = get_template_dft()
+    template.run[0].system = None
+    template.run[0].calculation = None
+    run = template.run[0]
+    atoms1 = ase.build.bulk('Si', 'diamond', cubic=True, a=5.431)
+    atoms2 = ase.build.bulk('Si', 'diamond', cubic=True, a=5.431)
+    atoms2.translate([0.01, 0, 0])
+    sys1 = get_section_system(atoms1)
+    sys2 = get_section_system(atoms2)
+    scc1 = run.m_create(Calculation)
+    scc2 = run.m_create(Calculation)
+    scc1.energy = Energy(total=EnergyEntry(value=1e-19), total_t0=EnergyEntry(value=1e-19))
+    scc2.energy = Energy(total=EnergyEntry(value=0.5e-19), total_t0=EnergyEntry(value=0.5e-19))
+    scc1.system_ref = sys1
+    scc2.system_ref = sys2
+    scc1.method_ref = run.method[0]
+    scc2.method_ref = run.method[0]
+    run.m_add_sub_section(Run.system, sys1)
+    run.m_add_sub_section(Run.system, sys2)
+    template.workflow2 = GeometryOptimization(
+        method=GeometryOptimizationMethod(
+            convergence_tolerance_energy_difference=1e-3 * ureg.electron_volt,
+            convergence_tolerance_force_maximum=1e-11 * ureg.newton,
+            convergence_tolerance_displacement_maximum=1e-3 * ureg.angstrom,
+            method='bfgs'))
+    return run_normalize(template)
+
+
+@pytest.fixture(scope='session')
+def molecular_dynamics() -> EntryArchive:
+    '''Molecular dynamics calculation.'''
+    template = get_template_dft()
+    run = template.run[0]
+
+    # Create calculations
+    n_steps = 10
+    calcs = []
+    for step in range(n_steps):
+        system = System()
+        run.m_add_sub_section(Run.system, system)
+        calc = Calculation()
+        calc.system_ref = system
+        calc.time = step
+        calc.step = step
+        calc.volume = step
+        calc.pressure = step
+        calc.temperature = step
+        calc.energy = Energy(
+            potential=EnergyEntry(value=step),
+        )
+        rg_values = RadiusOfGyrationValues(
+            value=step,
+            label='MOL',
+            atomsgroup_ref=system
+        )
+        calc.radius_of_gyration = [RadiusOfGyration(
+            kind='molecular',
+            radius_of_gyration_values=[rg_values],
+        )]
+        calcs.append(calc)
+        run.m_add_sub_section(Run.calculation, calc)
+
+    # Create workflow
+    diff_values = DiffusionConstantValues(
+        value=2.1,
+        error_type='Pearson correlation coefficient',
+        errors=0.98,
+    )
+    msd_values = MeanSquaredDisplacementValues(
+        times=[0, 1, 2],
+        n_times=3,
+        value=[0, 1, 2],
+        label='MOL',
+        errors=[0, 1, 2],
+        diffusion_constant=diff_values,
+    )
+    msd = MeanSquaredDisplacement(
+        type='molecular',
+        direction='xyz',
+        error_type='bootstrapping',
+        mean_squared_displacement_values=[msd_values],
+    )
+    rdf_values = RadialDistributionFunctionValues(
+        bins=[0, 1, 2],
+        n_bins=3,
+        value=[0, 1, 2],
+        frame_start=0,
+        frame_end=100,
+        label='MOL-MOL',
+    )
+    rdf = RadialDistributionFunction(
+        type='molecular',
+        radial_distribution_function_values=[rdf_values],
+    )
+    results = MolecularDynamicsResults(
+        radial_distribution_functions=[rdf],
+        mean_squared_displacements=[msd],
+    )
+    method = MolecularDynamicsMethod(
+        thermodynamic_ensemble='NVT',
+        integration_timestep=0.5 * ureg('fs'),
+    )
+    md = MolecularDynamics(
+        results=results, method=method
+    )
+    results.calculation_result_ref = calcs[-1]
+    results.calculations_ref = calcs
+    template.workflow2 = md
+
+    return run_normalize(template)
+
+
+def get_template_topology(pbc=False) -> EntryArchive:
+    template = get_template_dft()
+    run = template.run[0]
+    del run.system[0]
+
+    # System
+    water1 = ase.build.molecule('H2O')
+    water2 = ase.build.molecule('H2O')
+    water2.translate([5, 0, 0])
+    sys = water1 + water2
+    sys.set_cell([10, 10, 10])
+    sys.set_pbc(pbc)
+    system = get_section_system(sys)
+    run.m_add_sub_section(Run.system, system)
+
+    # Topology
+    molecule_group = AtomsGroup(
+        label='MOL_GROUP',
+        type='molecule_group',
+        index=0,
+        composition_formula='H(4)O(2)',
+        n_atoms=6,
+        atom_indices=[0, 1, 2, 3, 4, 5]
+    )
+    system.m_add_sub_section(System.atoms_group, molecule_group)
+    molecule1 = AtomsGroup(
+        label='MOL',
+        type='molecule',
+        index=0,
+        composition_formula='H(2)O(1)',
+        n_atoms=3,
+        atom_indices=[0, 1, 2]
+    )
+    molecule_group.m_add_sub_section(AtomsGroup.atoms_group, molecule1)
+    molecule2 = AtomsGroup(
+        label='MOL',
+        type='molecule',
+        index=0,
+        composition_formula='H(2)O(1)',
+        n_atoms=3,
+        atom_indices=[3, 4, 5]
+    )
+    molecule_group.m_add_sub_section(AtomsGroup.atoms_group, molecule2)
+    monomer_group = AtomsGroup(
+        label='MON_GROUP',
+        type='monomer_group',
+        index=0,
+        composition_formula='H(2)',
+        n_atoms=2,
+        atom_indices=[1, 2]
+    )
+    molecule1.m_add_sub_section(AtomsGroup.atoms_group, monomer_group)
+    monomer = AtomsGroup(
+        label='MON',
+        type='monomer',
+        index=0,
+        composition_formula='H(2)',
+        n_atoms=2,
+        atom_indices=[1, 2]
+    )
+    monomer_group.m_add_sub_section(AtomsGroup.atoms_group, monomer)
+
+    # Calculation
+    calc = Calculation()
+    calc.system_ref = system
+    run.m_add_sub_section(Run.calculation, calc)
+
+    return run_normalize(template)
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diff --git a/tests/data/elastic/Distorted_Parameters b/tests/data/elastic/Distorted_Parameters
new file mode 100644
index 0000000..6170e39
--- /dev/null
+++ b/tests/data/elastic/Distorted_Parameters
@@ -0,0 +1,168 @@
+Dst01, Lagrangian strain = (  eta,  eta,  eta,  0.0,  0.0,  0.0)
+Dst01_01,  eta = -0.05
+V1 --=>     0.4743416490258656    0.4743416490258656    0.0000000000000000 
+V2 --=>     0.4743416490258656    0.0000000000000000    0.4743416490258656 
+V3 --=>     0.0000000000000000    0.4743416490258656    0.4743416490258656 
+
+Dst01_02,  eta = -0.04
+V1 --=>     0.4795831523313500    0.4795831523313500    0.0000000000000000 
+V2 --=>     0.4795831523313500    0.0000000000000000    0.4795831523313500 
+V3 --=>     0.0000000000000000    0.4795831523313500    0.4795831523313500 
+
+Dst01_03,  eta = -0.03
+V1 --=>     0.4847679857418169    0.4847679857418169    0.0000000000000000 
+V2 --=>     0.4847679857418169    0.0000000000000000    0.4847679857418169 
+V3 --=>     0.0000000000000000    0.4847679857418169    0.4847679857418169 
+
+Dst01_04,  eta = -0.02
+V1 --=>     0.4898979485569774    0.4898979485569774    0.0000000000000000 
+V2 --=>     0.4898979485569774    0.0000000000000000    0.4898979485569774 
+V3 --=>     0.0000000000000000    0.4898979485569774    0.4898979485569774 
+
+Dst01_05,  eta = -0.01
+V1 --=>     0.4949747468308403    0.4949747468308403    0.0000000000000000 
+V2 --=>     0.4949747468308403    0.0000000000000000    0.4949747468308403 
+V3 --=>     0.0000000000000000    0.4949747468308403    0.4949747468308403 
+
+Dst01_06,  eta = 0.0001
+V1 --=>     0.5000499975002500    0.5000499975002500    0.0000000000000000 
+V2 --=>     0.5000499975002500    0.0000000000000000    0.5000499975002500 
+V3 --=>     0.0000000000000000    0.5000499975002500    0.5000499975002500 
+
+Dst01_07,  eta = 0.01
+V1 --=>     0.5049752469183472    0.5049752469183472    0.0000000000000000 
+V2 --=>     0.5049752469183472    0.0000000000000000    0.5049752469183472 
+V3 --=>     0.0000000000000000    0.5049752469183472    0.5049752469183472 
+
+Dst01_08,  eta = 0.02
+V1 --=>     0.5099019513589783    0.5099019513589783    0.0000000000000000 
+V2 --=>     0.5099019513589783    0.0000000000000000    0.5099019513589783 
+V3 --=>     0.0000000000000000    0.5099019513589783    0.5099019513589783 
+
+Dst01_09,  eta = 0.03
+V1 --=>     0.5147815070494969    0.5147815070494969    0.0000000000000000 
+V2 --=>     0.5147815070494969    0.0000000000000000    0.5147815070494969 
+V3 --=>     0.0000000000000000    0.5147815070494969    0.5147815070494969 
+
+Dst01_10,  eta = 0.04
+V1 --=>     0.5196152422706076    0.5196152422706076    0.0000000000000000 
+V2 --=>     0.5196152422706076    0.0000000000000000    0.5196152422706076 
+V3 --=>     0.0000000000000000    0.5196152422706076    0.5196152422706076 
+
+Dst01_11,  eta = 0.05
+V1 --=>     0.5244044240846781    0.5244044240846781    0.0000000000000000 
+V2 --=>     0.5244044240846781    0.0000000000000000    0.5244044240846781 
+V3 --=>     0.0000000000000000    0.5244044240846781    0.5244044240846781 
+
+Dst02, Lagrangian strain = (  eta,  eta,  0.0,  0.0,  0.0,  0.0)
+Dst02_01,  eta = -0.05
+V1 --=>     0.4743416490258656    0.4743416490258656    0.0000000000000000 
+V2 --=>     0.4743416490258656    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.4743416490258656    0.5000000000000000 
+
+Dst02_02,  eta = -0.04
+V1 --=>     0.4795831523313500    0.4795831523313500    0.0000000000000000 
+V2 --=>     0.4795831523313500    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.4795831523313500    0.5000000000000000 
+
+Dst02_03,  eta = -0.03
+V1 --=>     0.4847679857418169    0.4847679857418169    0.0000000000000000 
+V2 --=>     0.4847679857418169    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.4847679857418169    0.5000000000000000 
+
+Dst02_04,  eta = -0.02
+V1 --=>     0.4898979485569774    0.4898979485569774    0.0000000000000000 
+V2 --=>     0.4898979485569774    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.4898979485569774    0.5000000000000000 
+
+Dst02_05,  eta = -0.01
+V1 --=>     0.4949747468308403    0.4949747468308403    0.0000000000000000 
+V2 --=>     0.4949747468308403    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.4949747468308403    0.5000000000000000 
+
+Dst02_06,  eta = 0.0001
+V1 --=>     0.5000499975002500    0.5000499975002500    0.0000000000000000 
+V2 --=>     0.5000499975002500    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.5000499975002500    0.5000000000000000 
+
+Dst02_07,  eta = 0.01
+V1 --=>     0.5049752469183472    0.5049752469183472    0.0000000000000000 
+V2 --=>     0.5049752469183472    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.5049752469183472    0.5000000000000000 
+
+Dst02_08,  eta = 0.02
+V1 --=>     0.5099019513589783    0.5099019513589783    0.0000000000000000 
+V2 --=>     0.5099019513589783    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.5099019513589783    0.5000000000000000 
+
+Dst02_09,  eta = 0.03
+V1 --=>     0.5147815070494969    0.5147815070494969    0.0000000000000000 
+V2 --=>     0.5147815070494969    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.5147815070494969    0.5000000000000000 
+
+Dst02_10,  eta = 0.04
+V1 --=>     0.5196152422706076    0.5196152422706076    0.0000000000000000 
+V2 --=>     0.5196152422706076    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.5196152422706076    0.5000000000000000 
+
+Dst02_11,  eta = 0.05
+V1 --=>     0.5244044240846781    0.5244044240846781    0.0000000000000000 
+V2 --=>     0.5244044240846781    0.0000000000000000    0.5000000000000000 
+V3 --=>     0.0000000000000000    0.5244044240846781    0.5000000000000000 
+
+Dst03, Lagrangian strain = (  0.0,  0.0,  0.0, 2eta, 2eta, 2eta)
+Dst03_01,  eta = -0.05
+V1 --=>     0.4729438716979345    0.4729438716979345   -0.0514605523871404 
+V2 --=>     0.4729438716979345   -0.0514605523871404    0.4729438716979345 
+V3 --=>    -0.0514605523871404    0.4729438716979345    0.4729438716979345 
+
+Dst03_02,  eta = -0.04
+V1 --=>     0.4787101270899567    0.4787101270899567   -0.0409051151807087 
+V2 --=>     0.4787101270899567   -0.0409051151807087    0.4787101270899567 
+V3 --=>    -0.0409051151807087    0.4787101270899567    0.4787101270899567 
+
+Dst03_03,  eta = -0.03
+V1 --=>     0.4842882196735362    0.4842882196735362   -0.0304932873758094 
+V2 --=>     0.4842882196735362   -0.0304932873758094    0.4842882196735362 
+V3 --=>    -0.0304932873758094    0.4842882196735362    0.4842882196735362 
+
+Dst03_04,  eta = -0.02
+V1 --=>     0.4896894186752173    0.4896894186752173   -0.0202125326840671 
+V2 --=>     0.4896894186752173   -0.0202125326840671    0.4896894186752173 
+V3 --=>    -0.0202125326840671    0.4896894186752173    0.4896894186752173 
+
+Dst03_05,  eta = -0.01
+V1 --=>     0.4949237146773521    0.4949237146773521   -0.0100515322407494 
+V2 --=>     0.4949237146773521   -0.0100515322407494    0.4949237146773521 
+V3 --=>    -0.0100515322407494    0.4949237146773521    0.4949237146773521 
+
+Dst03_06,  eta = 0.0001
+V1 --=>     0.5000499925012499    0.5000499925012499    0.0000999950014999 
+V2 --=>     0.5000499925012499    0.0000999950014999    0.5000499925012499 
+V3 --=>     0.0000999950014999    0.5000499925012499    0.5000499925012499 
+
+Dst03_07,  eta = 0.01
+V1 --=>     0.5049262165161809    0.5049262165161809    0.0099514696855950 
+V2 --=>     0.5049262165161809    0.0099514696855950    0.5049262165161809 
+V3 --=>     0.0099514696855950    0.5049262165161809    0.5049262165161809 
+
+Dst03_08,  eta = 0.02
+V1 --=>     0.5097094777002669    0.5097094777002669    0.0198115291436243 
+V2 --=>     0.5097094777002669    0.0198115291436243    0.5097094777002669 
+V3 --=>     0.0198115291436243    0.5097094777002669    0.5097094777002669 
+
+Dst03_09,  eta = 0.03
+V1 --=>     0.5143561700545102    0.5143561700545102    0.0295881843128717 
+V2 --=>     0.5143561700545102    0.0295881843128717    0.5143561700545102 
+V3 --=>     0.0295881843128717    0.5143561700545102    0.5143561700545102 
+
+Dst03_10,  eta = 0.04
+V1 --=>     0.5188720379206402    0.5188720379206402    0.0392888855893651 
+V2 --=>     0.5188720379206402    0.0392888855893651    0.5188720379206402 
+V3 --=>     0.0392888855893651    0.5188720379206402    0.5188720379206402 
+
+Dst03_11,  eta = 0.05
+V1 --=>     0.5232622546775105    0.5232622546775105    0.0489206056522521 
+V2 --=>     0.5232622546775105    0.0489206056522521    0.5232622546775105 
+V3 --=>     0.0489206056522521    0.5232622546775105    0.5232622546775105 
+
diff --git a/tests/data/elastic/Dst01/Dst01-Energy.dat b/tests/data/elastic/Dst01/Dst01-Energy.dat
new file mode 100644
index 0000000..ec100df
--- /dev/null
+++ b/tests/data/elastic/Dst01/Dst01-Energy.dat
@@ -0,0 +1,11 @@
+-0.0500000000     -75.87786656
+-0.0400000000     -75.88394826
+-0.0300000000     -75.88840262
+-0.0200000000     -75.89141623
+-0.0100000000     -75.89311986
++0.0001000000     -75.8936769
++0.0100000000     -75.89317448
++0.0200000000     -75.89174997
++0.0300000000     -75.88948583
++0.0400000000     -75.8864631
++0.0500000000     -75.88278452
diff --git a/tests/data/elastic/Dst02/Dst02-Energy.dat b/tests/data/elastic/Dst02/Dst02-Energy.dat
new file mode 100644
index 0000000..184f065
--- /dev/null
+++ b/tests/data/elastic/Dst02/Dst02-Energy.dat
@@ -0,0 +1,11 @@
+-0.0500000000     -75.88454618
+-0.0400000000     -75.88801015
+-0.0300000000     -75.89058007
+-0.0200000000     -75.89233921
+-0.0100000000     -75.89334976
++0.0001000000     -75.89367721
++0.0100000000     -75.89337978
++0.0200000000     -75.89251101
++0.0300000000     -75.89112503
++0.0400000000     -75.88926807
++0.0500000000     -75.88697212
diff --git a/tests/data/elastic/Dst03/Dst03-Energy.dat b/tests/data/elastic/Dst03/Dst03-Energy.dat
new file mode 100644
index 0000000..cbe9e35
--- /dev/null
+++ b/tests/data/elastic/Dst03/Dst03-Energy.dat
@@ -0,0 +1,11 @@
+-0.0500000000     -75.86790259
+-0.0400000000     -75.87774994
+-0.0300000000     -75.88500158
+-0.0200000000     -75.889943
+-0.0100000000     -75.89277066
++0.0001000000     -75.89367787
++0.0100000000     -75.89281582
++0.0200000000     -75.89031325
++0.0300000000     -75.88628353
++0.0400000000     -75.88079247
++0.0500000000     -75.87390753
diff --git a/tests/data/elastic/ElaStic_2nd.in b/tests/data/elastic/ElaStic_2nd.in
new file mode 100644
index 0000000..21002f5
--- /dev/null
+++ b/tests/data/elastic/ElaStic_2nd.in
@@ -0,0 +1,3 @@
+Dst01    0.05       4
+Dst02    0.05       4
+Dst03    0.05       6
diff --git a/tests/data/elastic/ElaStic_2nd.out b/tests/data/elastic/ElaStic_2nd.out
new file mode 100644
index 0000000..8b5d9ba
--- /dev/null
+++ b/tests/data/elastic/ElaStic_2nd.out
@@ -0,0 +1,72 @@
+    The output of ElaStic code                                              
+    Today is Sat Jan  7 16:46:54 2017
+
+    Symmetry of the second-order elastic constant matrix in Voigt notation. 
+    for, space group-number between 207 and 230, Cubic I structure.        
+
+               C11     C12     C13      0       0       0                  
+               C12     C11     C12      0       0       0                  
+               C12     C12     C11      0       0       0                  
+                0       0       0      C44      0       0                  
+                0       0       0       0      C44      0                  
+                0       0       0       0       0      C44                 
+
+    Elastic constant (stiffness) matrix in GPa:                             
+
+      1074.5       136.8       100.8         0.0         0.0         0.0
+       136.8      1074.5       136.8         0.0         0.0         0.0
+       136.8       136.8      1074.5         0.0         0.0         0.0
+         0.0         0.0         0.0       572.0         0.0         0.0
+         0.0         0.0         0.0         0.0       572.0         0.0
+         0.0         0.0         0.0         0.0         0.0       572.0
+
+
+    Elastic compliance matrix in 1/GPa: 
+
+     0.00096    -0.00011    -0.00011     0.00000     0.00000     0.00000
+    -0.00011     0.00096    -0.00011     0.00000     0.00000     0.00000
+    -0.00011    -0.00011     0.00096     0.00000     0.00000     0.00000
+     0.00000     0.00000     0.00000     0.00175     0.00000     0.00000
+     0.00000     0.00000     0.00000     0.00000     0.00175     0.00000
+     0.00000     0.00000     0.00000     0.00000     0.00000     0.00175
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+    Voigt bulk  modulus, B_V =   449.37  GPa
+    Voigt shear modulus, G_V =   530.74  GPa
+
+    Reuss bulk  modulus, B_R =   449.37  GPa
+    Reuss shear modulus, G_R =   525.74  GPa
+
+    Hill bulk  modulus,  B_H =   449.37  GPa
+    Hill shear modulus,  G_H =   528.24  GPa
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+    Voigt Young modulus,  E_V =  1142.45  GPa
+    Voigt Poisson ratio, nu_V =     0.08
+
+    Reuss Young modulus,  E_R =  1134.70  GPa
+    Reuss Poisson ratio, nu_R =     0.08
+
+    Hill Young modulus,   E_H =  1138.58  GPa
+    Hill Poisson ratio,  nu_H =     0.08
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+    Elastic Anisotropy in polycrystalline, AVR =    0.474 %
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+    Eigenvalues of elastic constant (stiffness) matrix:   
+
+           937.7
+          1348.1
+           937.7
+           572.0
+           572.0
+           572.0
+
+    ... Have a G00D Day, Week, Month, Year, and Century (if you are lucky) ...    
+               Bye-Bye! Tschuess! Ciao! Poka! Zia Jian! KhodaHafez!             
+
diff --git a/tests/data/elastic/Energy-vs-Strain/Dst01-Energy.dat b/tests/data/elastic/Energy-vs-Strain/Dst01-Energy.dat
new file mode 100644
index 0000000..ec100df
--- /dev/null
+++ b/tests/data/elastic/Energy-vs-Strain/Dst01-Energy.dat
@@ -0,0 +1,11 @@
+-0.0500000000     -75.87786656
+-0.0400000000     -75.88394826
+-0.0300000000     -75.88840262
+-0.0200000000     -75.89141623
+-0.0100000000     -75.89311986
++0.0001000000     -75.8936769
++0.0100000000     -75.89317448
++0.0200000000     -75.89174997
++0.0300000000     -75.88948583
++0.0400000000     -75.8864631
++0.0500000000     -75.88278452
diff --git a/tests/data/elastic/Energy-vs-Strain/Dst01_CVe.dat b/tests/data/elastic/Energy-vs-Strain/Dst01_CVe.dat
new file mode 100644
index 0000000..167073c
--- /dev/null
+++ b/tests/data/elastic/Energy-vs-Strain/Dst01_CVe.dat
@@ -0,0 +1,17 @@
+# Max. eta    Cross-Validation Error   
+#
+
+# 6th order fit.
+ 0.0500000000 2.44916604354e-05
+ 0.0400000000 4.37814370868e-05
+
+# 4th order fit.
+ 0.0500000000 1.63836938716e-05
+ 0.0400000000 5.8473548109e-06
+ 0.0300000000 1.64468841097e-05
+
+# 2nd order fit.
+ 0.0500000000 0.000834337457245
+ 0.0400000000 0.000509115552717
+ 0.0300000000 0.000288054296554
+ 0.0200000000 0.000132300160623
diff --git a/tests/data/elastic/Energy-vs-Strain/Dst01_d2E.dat b/tests/data/elastic/Energy-vs-Strain/Dst01_d2E.dat
new file mode 100644
index 0000000..4b8e54a
--- /dev/null
+++ b/tests/data/elastic/Energy-vs-Strain/Dst01_d2E.dat
@@ -0,0 +1,20 @@
+# Max. eta    SUM(Cij) 
+#
+
+# 6th order fit.
+ 0.0500000000        4040.750402
+ 0.0400000000        4046.258054
+ 0.0300000000        4140.907733
+
+# 4th order fit.
+ 0.0500000000        4044.298656
+ 0.0400000000        4041.781196
+ 0.0300000000        4042.649895
+ 0.0200000000        4130.975156
+
+# 2nd order fit.
+ 0.0500000000        4146.960540
+ 0.0400000000        4111.820672
+ 0.0300000000        4082.257305
+ 0.0200000000        4058.535942
+ 0.0100000000        4113.322682
diff --git a/tests/data/elastic/Energy-vs-Strain/Dst02-Energy.dat b/tests/data/elastic/Energy-vs-Strain/Dst02-Energy.dat
new file mode 100644
index 0000000..184f065
--- /dev/null
+++ b/tests/data/elastic/Energy-vs-Strain/Dst02-Energy.dat
@@ -0,0 +1,11 @@
+-0.0500000000     -75.88454618
+-0.0400000000     -75.88801015
+-0.0300000000     -75.89058007
+-0.0200000000     -75.89233921
+-0.0100000000     -75.89334976
++0.0001000000     -75.89367721
++0.0100000000     -75.89337978
++0.0200000000     -75.89251101
++0.0300000000     -75.89112503
++0.0400000000     -75.88926807
++0.0500000000     -75.88697212
diff --git a/tests/data/elastic/Energy-vs-Strain/Dst02_CVe.dat b/tests/data/elastic/Energy-vs-Strain/Dst02_CVe.dat
new file mode 100644
index 0000000..34c8a87
--- /dev/null
+++ b/tests/data/elastic/Energy-vs-Strain/Dst02_CVe.dat
@@ -0,0 +1,17 @@
+# Max. eta    Cross-Validation Error   
+#
+
+# 6th order fit.
+ 0.0500000000 2.62988670764e-06
+ 0.0400000000 1.20743408888e-05
+
+# 4th order fit.
+ 0.0500000000 3.31410636347e-06
+ 0.0400000000 1.11405990335e-06
+ 0.0300000000 3.97743685186e-06
+
+# 2nd order fit.
+ 0.0500000000 0.000405601758386
+ 0.0400000000 0.000252088266712
+ 0.0300000000 0.000142141715253
+ 0.0200000000 6.58194232495e-05
diff --git a/tests/data/elastic/Energy-vs-Strain/Dst02_d2E.dat b/tests/data/elastic/Energy-vs-Strain/Dst02_d2E.dat
new file mode 100644
index 0000000..0c74a02
--- /dev/null
+++ b/tests/data/elastic/Energy-vs-Strain/Dst02_d2E.dat
@@ -0,0 +1,20 @@
+# Max. eta    SUM(Cij) 
+#
+
+# 6th order fit.
+ 0.0500000000        2430.587254
+ 0.0400000000        2426.063268
+ 0.0300000000        2425.170483
+
+# 4th order fit.
+ 0.0500000000        2422.630413
+ 0.0400000000        2427.719508
+ 0.0300000000        2426.558621
+ 0.0200000000        2425.322242
+
+# 2nd order fit.
+ 0.0500000000        2459.770754
+ 0.0400000000        2446.464538
+ 0.0300000000        2438.578142
+ 0.0200000000        2431.900855
+ 0.0100000000        2426.163733
diff --git a/tests/data/elastic/Energy-vs-Strain/Dst03-Energy.dat b/tests/data/elastic/Energy-vs-Strain/Dst03-Energy.dat
new file mode 100644
index 0000000..cbe9e35
--- /dev/null
+++ b/tests/data/elastic/Energy-vs-Strain/Dst03-Energy.dat
@@ -0,0 +1,11 @@
+-0.0500000000     -75.86790259
+-0.0400000000     -75.87774994
+-0.0300000000     -75.88500158
+-0.0200000000     -75.889943
+-0.0100000000     -75.89277066
++0.0001000000     -75.89367787
++0.0100000000     -75.89281582
++0.0200000000     -75.89031325
++0.0300000000     -75.88628353
++0.0400000000     -75.88079247
++0.0500000000     -75.87390753
diff --git a/tests/data/elastic/Energy-vs-Strain/Dst03_CVe.dat b/tests/data/elastic/Energy-vs-Strain/Dst03_CVe.dat
new file mode 100644
index 0000000..02bf166
--- /dev/null
+++ b/tests/data/elastic/Energy-vs-Strain/Dst03_CVe.dat
@@ -0,0 +1,17 @@
+# Max. eta    Cross-Validation Error   
+#
+
+# 6th order fit.
+ 0.0500000000 2.82646037758e-05
+ 0.0400000000 4.39747941423e-05
+
+# 4th order fit.
+ 0.0500000000 1.73865020761e-05
+ 0.0400000000 5.86598101807e-06
+ 0.0300000000 1.35616174395e-05
+
+# 2nd order fit.
+ 0.0500000000 0.00104122960668
+ 0.0400000000 0.000635448447255
+ 0.0300000000 0.000359463486443
+ 0.0200000000 0.000164884641125
diff --git a/tests/data/elastic/Energy-vs-Strain/Dst03_d2E.dat b/tests/data/elastic/Energy-vs-Strain/Dst03_d2E.dat
new file mode 100644
index 0000000..7a13a81
--- /dev/null
+++ b/tests/data/elastic/Energy-vs-Strain/Dst03_d2E.dat
@@ -0,0 +1,20 @@
+# Max. eta    SUM(Cij) 
+#
+
+# 6th order fit.
+ 0.0500000000        6863.858581
+ 0.0400000000        6860.636062
+ 0.0300000000        6866.199551
+
+# 4th order fit.
+ 0.0500000000        6851.996608
+ 0.0400000000        6859.334260
+ 0.0300000000        6860.119292
+ 0.0200000000        6865.620549
+
+# 2nd order fit.
+ 0.0500000000        7074.935500
+ 0.0400000000        6997.575495
+ 0.0300000000        6939.483342
+ 0.0200000000        6896.096887
+ 0.0100000000        6870.889501
diff --git a/tests/data/elastic/Energy-vs-Strain/ElaStic_2nd.out b/tests/data/elastic/Energy-vs-Strain/ElaStic_2nd.out
new file mode 100644
index 0000000..c53cc2b
--- /dev/null
+++ b/tests/data/elastic/Energy-vs-Strain/ElaStic_2nd.out
@@ -0,0 +1,72 @@
+    The output of ElaStic code                                              
+    Today is Sat Jan  7 16:46:54 2017
+
+    Symmetry of the second-order elastic constant matrix in Voigt notation. 
+    for, space group-number between 207 and 230, Cubic I structure.        
+
+               C11     C12     C12      0       0       0                  
+               C12     C11     C12      0       0       0                  
+               C12     C12     C11      0       0       0                  
+                0       0       0      C44      0       0                  
+                0       0       0       0      C44      0                  
+                0       0       0       0       0      C44                 
+
+    Elastic constant (stiffness) matrix in GPa:                             
+
+      1074.5       136.8       136.8         0.0         0.0         0.0
+       136.8      1074.5       136.8         0.0         0.0         0.0
+       136.8       136.8      1074.5         0.0         0.0         0.0
+         0.0         0.0         0.0       572.0         0.0         0.0
+         0.0         0.0         0.0         0.0       572.0         0.0
+         0.0         0.0         0.0         0.0         0.0       572.0
+
+
+    Elastic compliance matrix in 1/GPa: 
+
+     0.00096    -0.00011    -0.00011     0.00000     0.00000     0.00000
+    -0.00011     0.00096    -0.00011     0.00000     0.00000     0.00000
+    -0.00011    -0.00011     0.00096     0.00000     0.00000     0.00000
+     0.00000     0.00000     0.00000     0.00175     0.00000     0.00000
+     0.00000     0.00000     0.00000     0.00000     0.00175     0.00000
+     0.00000     0.00000     0.00000     0.00000     0.00000     0.00175
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+    Voigt bulk  modulus, B_V =   449.37  GPa
+    Voigt shear modulus, G_V =   530.74  GPa
+
+    Reuss bulk  modulus, B_R =   449.37  GPa
+    Reuss shear modulus, G_R =   525.74  GPa
+
+    Hill bulk  modulus,  B_H =   449.37  GPa
+    Hill shear modulus,  G_H =   528.24  GPa
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+    Voigt Young modulus,  E_V =  1142.45  GPa
+    Voigt Poisson ratio, nu_V =     0.08
+
+    Reuss Young modulus,  E_R =  1134.70  GPa
+    Reuss Poisson ratio, nu_R =     0.08
+
+    Hill Young modulus,   E_H =  1138.58  GPa
+    Hill Poisson ratio,  nu_H =     0.08
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+    Elastic Anisotropy in polycrystalline, AVR =    0.474 %
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+    Eigenvalues of elastic constant (stiffness) matrix:   
+
+           937.7
+          1348.1
+           937.7
+           572.0
+           572.0
+           572.0
+
+    ... Have a G00D Day, Week, Month, Year, and Century (if you are lucky) ...    
+               Bye-Bye! Tschuess! Ciao! Poka! Zia Jian! KhodaHafez!             
+
diff --git a/tests/data/elastic/INFO_ElaStic b/tests/data/elastic/INFO_ElaStic
new file mode 100644
index 0000000..9ffb587
--- /dev/null
+++ b/tests/data/elastic/INFO_ElaStic
@@ -0,0 +1,7 @@
+Order of elastic constants      = 2 
+Method of calculation           = Energy 
+DFT code name                   = exciting 
+Space-group number              = 227 
+Volume of equilibrium unit cell = 75.7476329293 [a.u^3] 
+Maximum Lagrangian strain       = 0.05 
+Number of distorted structures  = 11
diff --git a/tests/data/elastic/sgroup.out b/tests/data/elastic/sgroup.out
new file mode 100644
index 0000000..c0ec449
--- /dev/null
+++ b/tests/data/elastic/sgroup.out
@@ -0,0 +1,335 @@
+Bravais lattice: Cubic face-centred
+
+     a             b            c
+ 6.71650000    6.71650000   6.71650000
+    alpha          beta          gamma
+ 90.00000000    90.00000000   90.00000000
+
+
+===== Decomposition of new basis vectors over input basis =====
+ 1.000000  -1.000000  1.000000  <--- 1
+ 1.000000   1.000000 -1.000000  <--- 2
+-1.000000   1.000000  1.000000  <--- 3
+
+==== Number of atoms in cell: 8
+==== Atom positions:
+
+ 0.87500000   0.87500000  0.87500000
+ C
+ 0.37500000   0.37500000  0.87500000
+ C
+ 0.37500000   0.87500000  0.37500000
+ C
+ 0.87500000   0.37500000  0.37500000
+ C
+ 0.12500000   0.12500000  0.12500000
+ C
+ 0.62500000   0.62500000  0.12500000
+ C
+ 0.62500000   0.12500000  0.62500000
+ C
+ 0.12500000   0.62500000  0.62500000
+ C
+
+==== Nonequivalent atoms, point group for each sort: ====
+
+Sort number: 1
+  Names of point group: -43m  -43m    Td
+  New basis vectors for this point group:
+    1.0000   0.0000  0.0000  <--- 1
+    0.0000   1.0000  0.0000  <--- 2
+    0.0000   0.0000  1.0000  <--- 3
+
+  Atom positions: 8
+   0.87500000   0.87500000  0.87500000
+   C (1)
+   0.37500000   0.37500000  0.87500000
+   C (1)
+   0.37500000   0.87500000  0.37500000
+   C (1)
+   0.87500000   0.37500000  0.37500000
+   C (1)
+   0.12500000   0.12500000  0.12500000
+   C (1)
+   0.62500000   0.62500000  0.12500000
+   C (1)
+   0.62500000   0.12500000  0.62500000
+   C (1)
+   0.12500000   0.62500000  0.62500000
+   C (1)
+
+======================================================================
+
+Number and name of space group: 227 (F d -3 m) [origin choice 2]
+- Short - Full - Schoenflies - names of point group:
+ m-3m   4/m -3 2/m   Oh
+
+Number of symmetry operations: 48
+Operation: 1
+ 1.0   0.0   0.0  0.000
+ 0.0   1.0   0.0  0.000
+ 0.0   0.0   1.0  0.000
+
+Operation: 2
+-1.0   0.0   0.0  0.750
+ 0.0  -1.0   0.0  0.250
+ 0.0   0.0   1.0  0.500
+
+Operation: 3
+-1.0   0.0   0.0  0.250
+ 0.0   1.0   0.0  0.500
+ 0.0   0.0  -1.0  0.750
+
+Operation: 4
+ 1.0   0.0   0.0  0.500
+ 0.0  -1.0   0.0  0.750
+ 0.0   0.0  -1.0  0.250
+
+Operation: 5
+ 0.0   0.0   1.0  0.000
+ 1.0   0.0   0.0  0.000
+ 0.0   1.0   0.0  0.000
+
+Operation: 6
+ 0.0   0.0   1.0  0.500
+-1.0   0.0   0.0  0.750
+ 0.0  -1.0   0.0  0.250
+
+Operation: 7
+ 0.0   0.0  -1.0  0.750
+-1.0   0.0   0.0  0.250
+ 0.0   1.0   0.0  0.500
+
+Operation: 8
+ 0.0   0.0  -1.0  0.250
+ 1.0   0.0   0.0  0.500
+ 0.0  -1.0   0.0  0.750
+
+Operation: 9
+ 0.0   1.0   0.0  0.000
+ 0.0   0.0   1.0  0.000
+ 1.0   0.0   0.0  0.000
+
+Operation: 10
+ 0.0  -1.0   0.0  0.250
+ 0.0   0.0   1.0  0.500
+-1.0   0.0   0.0  0.750
+
+Operation: 11
+ 0.0   1.0   0.0  0.500
+ 0.0   0.0  -1.0  0.750
+-1.0   0.0   0.0  0.250
+
+Operation: 12
+ 0.0  -1.0   0.0  0.750
+ 0.0   0.0  -1.0  0.250
+ 1.0   0.0   0.0  0.500
+
+Operation: 13
+ 0.0   1.0   0.0  0.750
+ 1.0   0.0   0.0  0.250
+ 0.0   0.0  -1.0  0.500
+
+Operation: 14
+ 0.0  -1.0   0.0  0.000
+-1.0   0.0   0.0  0.000
+ 0.0   0.0  -1.0  0.000
+
+Operation: 15
+ 0.0   1.0   0.0  0.250
+-1.0   0.0   0.0  0.500
+ 0.0   0.0   1.0  0.750
+
+Operation: 16
+ 0.0  -1.0   0.0  0.500
+ 1.0   0.0   0.0  0.750
+ 0.0   0.0   1.0  0.250
+
+Operation: 17
+ 1.0   0.0   0.0  0.750
+ 0.0   0.0   1.0  0.250
+ 0.0  -1.0   0.0  0.500
+
+Operation: 18
+-1.0   0.0   0.0  0.500
+ 0.0   0.0   1.0  0.750
+ 0.0   1.0   0.0  0.250
+
+Operation: 19
+-1.0   0.0   0.0  0.000
+ 0.0   0.0  -1.0  0.000
+ 0.0  -1.0   0.0  0.000
+
+Operation: 20
+ 1.0   0.0   0.0  0.250
+ 0.0   0.0  -1.0  0.500
+ 0.0   1.0   0.0  0.750
+
+Operation: 21
+ 0.0   0.0   1.0  0.750
+ 0.0   1.0   0.0  0.250
+-1.0   0.0   0.0  0.500
+
+Operation: 22
+ 0.0   0.0   1.0  0.250
+ 0.0  -1.0   0.0  0.500
+ 1.0   0.0   0.0  0.750
+
+Operation: 23
+ 0.0   0.0  -1.0  0.500
+ 0.0   1.0   0.0  0.750
+ 1.0   0.0   0.0  0.250
+
+Operation: 24
+ 0.0   0.0  -1.0  0.000
+ 0.0  -1.0   0.0  0.000
+-1.0   0.0   0.0  0.000
+
+Operation: 25
+-1.0   0.0   0.0  0.000
+ 0.0  -1.0   0.0  0.000
+ 0.0   0.0  -1.0  0.000
+
+Operation: 26
+ 1.0   0.0   0.0  0.250
+ 0.0   1.0   0.0  0.750
+ 0.0   0.0  -1.0  0.500
+
+Operation: 27
+ 1.0   0.0   0.0  0.750
+ 0.0  -1.0   0.0  0.500
+ 0.0   0.0   1.0  0.250
+
+Operation: 28
+-1.0   0.0   0.0  0.500
+ 0.0   1.0   0.0  0.250
+ 0.0   0.0   1.0  0.750
+
+Operation: 29
+ 0.0   0.0  -1.0  0.000
+-1.0   0.0   0.0  0.000
+ 0.0  -1.0   0.0  0.000
+
+Operation: 30
+ 0.0   0.0  -1.0  0.500
+ 1.0   0.0   0.0  0.250
+ 0.0   1.0   0.0  0.750
+
+Operation: 31
+ 0.0   0.0   1.0  0.250
+ 1.0   0.0   0.0  0.750
+ 0.0  -1.0   0.0  0.500
+
+Operation: 32
+ 0.0   0.0   1.0  0.750
+-1.0   0.0   0.0  0.500
+ 0.0   1.0   0.0  0.250
+
+Operation: 33
+ 0.0  -1.0   0.0  0.000
+ 0.0   0.0  -1.0  0.000
+-1.0   0.0   0.0  0.000
+
+Operation: 34
+ 0.0   1.0   0.0  0.750
+ 0.0   0.0  -1.0  0.500
+ 1.0   0.0   0.0  0.250
+
+Operation: 35
+ 0.0  -1.0   0.0  0.500
+ 0.0   0.0   1.0  0.250
+ 1.0   0.0   0.0  0.750
+
+Operation: 36
+ 0.0   1.0   0.0  0.250
+ 0.0   0.0   1.0  0.750
+-1.0   0.0   0.0  0.500
+
+Operation: 37
+ 0.0  -1.0   0.0  0.250
+-1.0   0.0   0.0  0.750
+ 0.0   0.0   1.0  0.500
+
+Operation: 38
+ 0.0   1.0   0.0  0.000
+ 1.0   0.0   0.0  0.000
+ 0.0   0.0   1.0  0.000
+
+Operation: 39
+ 0.0  -1.0   0.0  0.750
+ 1.0   0.0   0.0  0.500
+ 0.0   0.0  -1.0  0.250
+
+Operation: 40
+ 0.0   1.0   0.0  0.500
+-1.0   0.0   0.0  0.250
+ 0.0   0.0  -1.0  0.750
+
+Operation: 41
+-1.0   0.0   0.0  0.250
+ 0.0   0.0  -1.0  0.750
+ 0.0   1.0   0.0  0.500
+
+Operation: 42
+ 1.0   0.0   0.0  0.500
+ 0.0   0.0  -1.0  0.250
+ 0.0  -1.0   0.0  0.750
+
+Operation: 43
+ 1.0   0.0   0.0  0.000
+ 0.0   0.0   1.0  0.000
+ 0.0   1.0   0.0  0.000
+
+Operation: 44
+-1.0   0.0   0.0  0.750
+ 0.0   0.0   1.0  0.500
+ 0.0  -1.0   0.0  0.250
+
+Operation: 45
+ 0.0   0.0  -1.0  0.250
+ 0.0  -1.0   0.0  0.750
+ 1.0   0.0   0.0  0.500
+
+Operation: 46
+ 0.0   0.0  -1.0  0.750
+ 0.0   1.0   0.0  0.500
+-1.0   0.0   0.0  0.250
+
+Operation: 47
+ 0.0   0.0   1.0  0.500
+ 0.0  -1.0   0.0  0.250
+-1.0   0.0   0.0  0.750
+
+Operation: 48
+ 0.0   0.0   1.0  0.000
+ 0.0   1.0   0.0  0.000
+ 1.0   0.0   0.0  0.000
+
+============================================================
+
+===== Number of possible shift vectors: 2 =====
+===== List of shift vectors:
+ 0.0000   0.0000   0.0000
+ 0.5000   0.5000   0.5000
+
+List of shifted cells:
+
+Cell #1 
+  Shift vector:  0.5000   0.5000   0.5000
+  Nonequivalent atoms :
+ 0.37500000   0.37500000  0.37500000
+ C (1)
+ 0.87500000   0.87500000  0.37500000
+ C (1)
+ 0.87500000   0.37500000  0.87500000
+ C (1)
+ 0.37500000   0.87500000  0.87500000
+ C (1)
+ 0.62500000   0.62500000  0.62500000
+ C (1)
+ 0.12500000   0.12500000  0.62500000
+ C (1)
+ 0.12500000   0.62500000  0.12500000
+ C (1)
+ 0.62500000   0.12500000  0.12500000
+ C (1)
diff --git a/tests/data/gromacs/fe_test/conf.gro b/tests/data/gromacs/fe_test/conf.gro
new file mode 100644
index 0000000..bbbf92b
--- /dev/null
+++ b/tests/data/gromacs/fe_test/conf.gro
@@ -0,0 +1,1519 @@
+tryptophane in water
+ 1516
+    1TRP     CB    1   1.392   1.368   1.221  0.0718  0.1385 -0.4537
+    1TRP     CG    2   1.424   1.224   1.260 -0.3865 -0.1867  0.1240
+    1TRP    CD1    3   1.365   1.142   1.347 -1.0180  0.1531  0.2727
+    1TRP    HD1    4   1.309   1.177   1.433 -1.5144  1.5383 -0.0649
+    1TRP    CD2    5   1.495   1.138   1.176 -0.1130 -0.0205  0.0658
+    1TRP    NE1    6   1.391   1.018   1.322  0.5846 -0.7925  0.7415
+    1TRP    HE1    7   1.354   0.940   1.375 -2.9571 -0.5204  0.6068
+    1TRP    CE2    8   1.472   1.005   1.216 -0.2019 -0.0563  0.2170
+    1TRP    CE3    9   1.571   1.165   1.066  0.3788  0.0107 -0.4516
+    1TRP    HE3   10   1.575   1.268   1.025  2.1114 -2.5439  1.1020
+    1TRP    CZ2   11   1.527   0.896   1.152 -0.2999  0.6139 -0.0091
+    1TRP    HZ2   12   1.517   0.796   1.194 -0.5772  1.4629 -1.2374
+    1TRP    CZ3   13   1.626   1.056   0.993  0.8304  1.1663  0.0961
+    1TRP    HZ3   14   1.694   1.070   0.906  1.5681  2.0013 -0.0360
+    1TRP    CH2   15   1.603   0.923   1.036 -0.1225  0.2123 -0.1288
+    1TRP    HH2   16   1.635   0.848   0.968 -1.1065 -1.4310  2.9827
+    2SOL     OW   17   2.360   0.246   1.334  0.1760 -0.4673 -0.2847
+    2SOL    HW1   18   2.302   0.319   1.369  0.7238  0.0506 -0.4475
+    2SOL    HW2   19   2.426   0.219   1.404  0.3614 -0.3992 -0.4318
+    3SOL     OW   20   0.011   0.139   0.802 -0.7348  0.0374 -0.1380
+    3SOL    HW1   21  -0.044   0.211   0.760  0.0564  0.3632 -0.6405
+    3SOL    HW2   22   0.107   0.149   0.772 -0.7440 -1.6176 -0.7591
+    4SOL     OW   23   0.641   1.126   1.394  0.1190  0.2110  0.4110
+    4SOL    HW1   24   0.679   1.180   1.469 -0.6315 -1.3125  1.9307
+    4SOL    HW2   25   0.626   1.032   1.426  1.1735 -0.8318 -2.0971
+    5SOL     OW   26   1.718   1.413   0.518  0.1001  0.3467 -0.0644
+    5SOL    HW1   27   1.635   1.458   0.485 -1.5123 -1.8065  0.9482
+    5SOL    HW2   28   1.779   1.393   0.441 -0.9775  0.6227 -0.9895
+    6SOL     OW   29   1.392   0.677   0.092 -0.0627 -0.5111 -0.0837
+    6SOL    HW1   30   1.443   0.714   0.014  1.9677  0.4742  1.7045
+    6SOL    HW2   31   1.443   0.602   0.133 -1.0450 -0.9068  0.4313
+    7SOL     OW   32   0.830   0.941   0.686  1.0792  0.3393 -0.1010
+    7SOL    HW1   33   0.731   0.958   0.684  1.3456  2.0293  0.5825
+    7SOL    HW2   34   0.856   0.889   0.605 -0.8148 -2.6363  1.1476
+    8SOL     OW   35   1.442   0.369   2.428 -0.0932  0.8591 -0.0072
+    8SOL    HW1   36   1.350   0.409   2.434 -0.4234  0.3129 -1.5168
+    8SOL    HW2   37   1.481   0.388   2.338  0.9484  0.3576  0.3357
+    9SOL     OW   38   0.762   1.042   1.148  0.6011 -0.3629  0.6368
+    9SOL    HW1   39   0.755   1.101   1.228  0.2007 -0.0351  0.3645
+    9SOL    HW2   40   0.784   1.098   1.068  0.4406 -0.6096  0.4187
+   10SOL     OW   41   0.874   1.050   1.695 -0.6880  0.3850 -0.4833
+   10SOL    HW1   42   0.838   1.134   1.653 -2.0294  0.7987  1.4656
+   10SOL    HW2   43   0.820   1.027   1.776  0.1478 -1.9622 -0.5753
+   11SOL     OW   44   0.823   0.770   0.925  0.1818  0.0082  0.1075
+   11SOL    HW1   45   0.728   0.742   0.920 -0.5411  2.2292  1.2861
+   11SOL    HW2   46   0.844   0.829   0.847 -0.2569  2.0678  1.5445
+   12SOL     OW   47   0.915   0.802   1.597  0.1100 -1.1201  0.0081
+   12SOL    HW1   48   0.920   0.891   1.644  1.9370 -1.3936  0.3486
+   12SOL    HW2   49   0.958   0.810   1.507 -1.6475 -1.1070 -0.8378
+   13SOL     OW   50   0.611   1.677   1.224 -0.7195 -0.2584 -0.0651
+   13SOL    HW1   51   0.637   1.667   1.321  2.0988 -0.3812 -0.8113
+   13SOL    HW2   52   0.543   1.607   1.201  0.8993 -2.2292  1.0416
+   14SOL     OW   53   1.625   1.604   1.456 -0.4365  0.1738 -0.4623
+   14SOL    HW1   54   1.533   1.581   1.487 -0.3335  1.0796  0.4950
+   14SOL    HW2   55   1.690   1.536   1.492 -0.5875  0.1030 -0.3212
+   15SOL     OW   56   0.768   0.570   1.672 -0.1321 -0.7793  0.1512
+   15SOL    HW1   57   0.810   0.651   1.633 -0.6032 -0.7623 -0.3233
+   15SOL    HW2   58   0.690   0.597   1.728 -0.6042 -0.9453 -0.4270
+   16SOL     OW   59   1.982  -0.002   0.515 -0.7916  0.0787  0.0101
+   16SOL    HW1   60   1.884  -0.014   0.499 -1.0905  0.5594  1.3767
+   16SOL    HW2   61   1.995   0.070   0.584  0.5753  1.0565 -1.2454
+   17SOL     OW   62   1.582   1.828   1.305 -0.3142  0.6831 -0.1462
+   17SOL    HW1   63   1.495   1.862   1.340 -1.5423 -1.1325 -1.4145
+   17SOL    HW2   64   1.609   1.747   1.357 -0.1791  0.3118 -0.7923
+   18SOL     OW   65   0.987   1.418   1.446 -0.6634 -0.2716  0.0343
+   18SOL    HW1   66   0.987   1.490   1.377  0.1367 -0.1812  0.1261
+   18SOL    HW2   67   0.968   1.330   1.402  0.2881 -0.2790 -0.3617
+   19SOL     OW   68   0.180   1.548   1.589 -0.3322  0.1237  0.1686
+   19SOL    HW1   69   0.274   1.562   1.559 -0.2321 -1.0710 -0.0851
+   19SOL    HW2   70   0.129   1.498   1.518 -0.3350 -1.9109  1.5812
+   20SOL     OW   71   0.158   1.029   0.203 -0.1031  0.3762  0.6458
+   20SOL    HW1   72   0.239   1.007   0.258  0.9014 -0.2987 -1.0887
+   20SOL    HW2   73   0.154   1.128   0.188 -0.1494  0.5207  1.5648
+   21SOL     OW   74   1.248   1.030   0.377  0.2551  0.0131  0.1402
+   21SOL    HW1   75   1.173   0.973   0.345  0.4003  0.8080 -1.6717
+   21SOL    HW2   76   1.212   1.116   0.413  0.3779  1.0226 -2.1115
+   22SOL     OW   77   0.412   0.769   0.345  0.3937  0.3666 -0.1001
+   22SOL    HW1   78   0.495   0.739   0.392  0.5504  1.0523  0.0617
+   22SOL    HW2   79   0.413   0.734   0.251  0.3793 -0.4779  0.2078
+   23SOL     OW   80   1.922   1.296   0.376  0.2089  0.4022 -0.0276
+   23SOL    HW1   81   1.919   1.199   0.351  1.0617  0.3598  0.0350
+   23SOL    HW2   82   1.979   1.308   0.457  0.2785  0.9832 -0.1620
+   24SOL     OW   83   2.183   1.469   0.344  0.1974 -0.0756  0.3075
+   24SOL    HW1   84   2.098   1.459   0.395 -1.0166 -1.2867 -1.9371
+   24SOL    HW2   85   2.219   1.378   0.321  0.8221  0.4621 -0.8460
+   25SOL     OW   86   0.521   1.364   1.027 -0.1251  0.0098 -0.1926
+   25SOL    HW1   87   0.580   1.406   0.958  0.0294  1.6539  0.9116
+   25SOL    HW2   88   0.449   1.429   1.053 -0.0708 -0.5271  1.3125
+   26SOL     OW   89   0.781   0.427   0.443 -0.3227 -0.2450 -0.3777
+   26SOL    HW1   90   0.879   0.441   0.428  0.0092 -0.3276  1.7222
+   26SOL    HW2   91   0.765   0.393   0.535 -2.4592  0.9744 -0.2685
+   27SOL     OW   92   2.166   0.906   0.395  0.0200 -0.0237 -0.0820
+   27SOL    HW1   93   2.074   0.888   0.360 -0.1073 -1.1857  0.8475
+   27SOL    HW2   94   2.231   0.907   0.319 -0.4625 -1.1351 -0.5107
+   28SOL     OW   95   1.501   2.181   1.207 -0.1609  0.3614  0.1743
+   28SOL    HW1   96   1.420   2.127   1.227  0.3157 -0.8674 -1.1194
+   28SOL    HW2   97   1.508   2.195   1.108  0.8812  0.9479  0.3288
+   29SOL     OW   98   1.161   1.544   0.169  0.2456 -0.2356 -0.4000
+   29SOL    HW1   99   1.255   1.513   0.175  1.1792  2.7204  0.6172
+   29SOL    HW2  100   1.135   1.592   0.253 -1.7025  0.2305 -1.2378
+   30SOL     OW  101   1.041   1.183   0.204 -0.3200 -0.7620  0.1291
+   30SOL    HW1  102   1.018   1.251   0.134 -0.5822 -2.8000 -1.7752
+   30SOL    HW2  103   1.066   1.230   0.288 -0.6275  1.7092 -1.1298
+   31SOL     OW  104   1.007   0.922   0.304 -0.2038 -0.5209  0.2708
+   31SOL    HW1  105   0.970   1.010   0.275 -0.7468 -0.4268  1.2548
+   31SOL    HW2  106   1.037   0.871   0.223  1.6243  1.2343 -0.1689
+   32SOL     OW  107   2.171   1.397   2.477 -0.8750  0.2422 -0.3710
+   32SOL    HW1  108   2.075   1.408   2.504 -1.2603 -0.8361 -1.2727
+   32SOL    HW2  109   2.176   1.340   2.395  0.5546  0.1104 -0.1984
+   33SOL     OW  110   1.057   0.067   1.457 -0.0796  0.1202 -0.5109
+   33SOL    HW1  111   1.069   0.166   1.468 -1.1945  0.2963 -0.8671
+   33SOL    HW2  112   1.144   0.026   1.431  0.3755  1.0250 -0.4234
+   34SOL     OW  113   1.745   0.589   1.100 -0.3738  0.3346 -0.0880
+   34SOL    HW1  114   1.770   0.551   1.189 -0.7925  0.1347 -0.0517
+   34SOL    HW2  115   1.786   0.679   1.089 -1.0712  0.7560  0.6928
+   35SOL     OW  116   1.350   0.890   1.627  0.1922 -0.1832 -0.2325
+   35SOL    HW1  117   1.279   0.916   1.692 -0.4427  0.2147 -1.0715
+   35SOL    HW2  118   1.425   0.957   1.630  0.2985 -0.3262  0.2947
+   36SOL     OW  119   1.086   0.350   1.494 -0.2427  0.2785 -0.9162
+   36SOL    HW1  120   1.181   0.377   1.511 -0.6518  2.4208 -1.9028
+   36SOL    HW2  121   1.030   0.375   1.573  0.3448 -2.8825  0.5541
+   37SOL     OW  122   0.340   0.880   0.630 -0.2510 -0.3337 -0.1946
+   37SOL    HW1  123   0.333   0.876   0.530 -0.5279  2.0615 -0.2866
+   37SOL    HW2  124   0.249   0.872   0.670 -0.1941 -0.7585 -0.1441
+   38SOL     OW  125   0.429   2.228   2.052  0.1652 -0.5245 -0.3638
+   38SOL    HW1  126   0.419   2.232   2.151 -3.4042  0.1717 -0.7205
+   38SOL    HW2  127   0.436   2.133   2.023 -1.3919 -0.8702  0.3519
+   39SOL     OW  128   0.093   0.554   0.691 -0.3935 -0.5686  0.4621
+   39SOL    HW1  129   0.001   0.593   0.698 -0.2041 -0.0141 -0.0875
+   39SOL    HW2  130   0.127   0.567   0.598  0.3422 -0.5568  0.7341
+   40SOL     OW  131   2.276   0.467   1.459  0.2613  0.1541 -0.2575
+   40SOL    HW1  132   2.203   0.511   1.510  1.2946  1.4971  0.0532
+   40SOL    HW2  133   2.361   0.519   1.468  1.4753 -1.8153  0.0279
+   41SOL     OW  134   1.083   1.423   0.975 -0.4029 -0.5441  0.1147
+   41SOL    HW1  135   1.022   1.455   0.903 -0.7517 -1.4920 -0.0100
+   41SOL    HW2  136   1.178   1.442   0.949 -0.5994  0.2925 -0.0060
+   42SOL     OW  137   0.357   0.550   0.919 -0.0872 -0.1090 -0.3012
+   42SOL    HW1  138   0.418   0.506   0.984 -0.3334  0.3687  0.2552
+   42SOL    HW2  139   0.267   0.563   0.961 -0.2763  0.1118 -0.7687
+   43SOL     OW  140   0.880   1.348   0.623 -0.7932  0.5319  0.1671
+   43SOL    HW1  141   0.807   1.395   0.673 -0.8839 -0.3195  0.8401
+   43SOL    HW2  142   0.922   1.279   0.682  1.5309  2.0175  0.2739
+   44SOL     OW  143   0.321   2.053   1.218 -0.2710  0.0010  0.0176
+   44SOL    HW1  144   0.258   2.130   1.224  1.3854  1.3127  1.0183
+   44SOL    HW2  145   0.317   1.999   1.302  1.2998  1.1959  0.8891
+   45SOL     OW  146   1.772   1.144   1.354  0.2215  0.2832 -0.4849
+   45SOL    HW1  147   1.782   1.067   1.417 -3.3498  2.2132  2.5163
+   45SOL    HW2  148   1.693   1.128   1.295  0.3202  1.0076 -0.8121
+   46SOL     OW  149   1.340   1.935   1.364 -0.3941 -0.4628 -0.2782
+   46SOL    HW1  150   1.272   1.878   1.318  0.1948 -0.7923 -0.7455
+   46SOL    HW2  151   1.296   1.990   1.435 -0.9284 -1.6453  0.3033
+   47SOL     OW  152   1.319   0.628   0.415  0.5960  0.0881 -0.2459
+   47SOL    HW1  153   1.334   0.619   0.317  0.1490 -0.3791 -0.2751
+   47SOL    HW2  154   1.407   0.631   0.463  0.7799 -3.1236 -0.3576
+   48SOL     OW  155   2.074   1.104   1.692  0.1135 -0.4213  0.1471
+   48SOL    HW1  156   2.128   1.053   1.759  0.8626  2.1322  1.5228
+   48SOL    HW2  157   2.135   1.150   1.627 -0.4253  1.2302  0.7832
+   49SOL     OW  158   1.393   1.417   0.191  0.1299  0.3729  0.0745
+   49SOL    HW1  159   1.423   1.416   0.096  2.4238  0.2360  0.7901
+   49SOL    HW2  160   1.401   1.325   0.229  0.3481  0.6692  0.7488
+   50SOL     OW  161   0.690   0.472   2.117 -0.0228  0.2283  0.2103
+   50SOL    HW1  162   0.593   0.475   2.137  0.1985 -0.4768  1.4033
+   50SOL    HW2  163   0.706   0.415   2.036 -0.5974  0.3493  0.0138
+   51SOL     OW  164   1.982   1.650   0.485 -0.3095 -0.2737  0.0378
+   51SOL    HW1  165   2.070   1.672   0.527  0.1826 -0.0608 -1.1088
+   51SOL    HW2  166   1.921   1.729   0.492 -0.4687 -0.4714  0.9655
+   52SOL     OW  167   2.112   1.685   0.152  0.1345  0.4830  0.1342
+   52SOL    HW1  168   2.174   1.721   0.082  0.4010  1.7776  1.0373
+   52SOL    HW2  169   2.165   1.634   0.220  0.4768  3.1347  1.9136
+   53SOL     OW  170   1.127   2.397   0.177 -0.2205 -0.2565  0.3652
+   53SOL    HW1  171   1.150   2.488   0.212 -0.6742 -1.0180  2.7352
+   53SOL    HW2  172   1.209   2.340   0.176  0.0033  0.0815 -0.8282
+   54SOL     OW  173   2.459   1.913   0.564 -0.3214 -0.3531 -0.2662
+   54SOL    HW1  174   2.392   1.845   0.534 -0.5770  0.2093 -0.9911
+   54SOL    HW2  175   2.429   2.004   0.536  0.8850 -0.1230 -0.8500
+   55SOL     OW  176   0.962   1.185   1.026 -0.1328 -0.2854  0.2794
+   55SOL    HW1  177   0.962   1.136   0.939  0.9431  0.7153 -0.2859
+   55SOL    HW2  178   1.008   1.273   1.015 -0.6194  0.1512  1.6878
+   56SOL     OW  179   0.021   0.293   2.259  0.9589 -0.0770 -0.0634
+   56SOL    HW1  180   0.063   0.307   2.349 -0.0031  0.0966  0.3624
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+   57SOL     OW  182   1.279   0.125   1.633 -0.1163  1.0487  0.1302
+   57SOL    HW1  183   1.342   0.136   1.710 -0.0148  2.5276 -0.1569
+   57SOL    HW2  184   1.186   0.144   1.663 -0.4418 -1.1999  0.5701
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+   58SOL    HW1  186   0.294   2.360   0.182  0.8128  0.5584  0.2109
+   58SOL    HW2  187   0.143   2.403   0.226  1.1269 -0.3285  2.1499
+   59SOL     OW  188   0.566   0.652   2.397  0.3303 -0.1282 -0.4506
+   59SOL    HW1  189   0.641   0.586   2.408  0.6264  0.3369  0.3796
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+   60SOL     OW  191   0.434   1.624   1.510  0.2208  0.1781  0.0243
+   60SOL    HW1  192   0.438   1.708   1.564 -0.7405  0.3109 -0.1149
+   60SOL    HW2  193   0.517   1.570   1.527  1.0195  1.3254 -0.1779
+   61SOL     OW  194   1.151   0.474   1.081 -0.4778  0.2118  0.1562
+   61SOL    HW1  195   1.211   0.546   1.115 -0.0479 -0.0584 -0.0260
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+   62SOL    HW1  198   0.640   1.694   1.041 -0.1323 -0.8738  0.5143
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+   64SOL     OW  203   0.576   1.678   0.539 -0.0811  0.3772 -0.6932
+   64SOL    HW1  204   0.512   1.726   0.599  1.0982  1.0390  0.0571
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+   65SOL     OW  206   2.159   0.436   0.417 -0.4339 -0.1243  0.5133
+   65SOL    HW1  207   2.181   0.461   0.322 -1.9593 -0.1958  0.1326
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+   66SOL    HW1  210   0.597   0.135   2.400 -2.0721 -0.0169  0.3438
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+   68SOL    HW1  216   1.023   0.774   1.301 -1.3163  0.7269  1.8344
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+   69SOL     OW  218   1.312   1.507   0.832  0.2024 -0.9992 -0.1456
+   69SOL    HW1  219   1.365   1.427   0.804 -0.1352 -0.9079 -1.0667
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+   70SOL    HW1  222   0.069   0.685   1.090  0.8154 -0.4424  0.6211
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+   71SOL    HW1  225   0.904   0.079   0.902 -0.5311  2.0000 -0.1825
+   71SOL    HW2  226   1.010   0.077   1.025 -0.5798 -0.6618 -0.1657
+   72SOL     OW  227   0.999   0.757   2.330 -0.1795  0.0253 -0.3142
+   72SOL    HW1  228   0.921   0.797   2.378  0.9577  1.2865  0.5465
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+   73SOL    HW1  231   0.649   0.101   2.019  1.3405 -1.0506  0.4134
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+   74SOL    HW1  234   0.672   0.187   0.897  0.0975 -1.2672  1.7154
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+   76SOL    HW1  240   1.755   1.516   0.672 -0.6831 -0.1495  1.5426
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+   77SOL     OW  242   1.562   0.518   0.903 -0.1876 -0.1974 -0.0641
+   77SOL    HW1  243   1.606   0.537   0.991 -0.4680 -1.1269  0.2807
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+   78SOL    HW1  246   2.024   1.071   0.773 -1.1058  0.2413 -2.5816
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+   80SOL    HW1  252   1.804   1.219   0.761 -0.3703  0.1993 -2.1973
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+   82SOL    HW1  258   0.602   1.749   0.381 -0.4600  1.9441  0.1991
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+  104SOL    HW2  325   2.348   1.484   0.632 -0.0925 -0.4354 -1.8026
+  105SOL     OW  326   0.287   0.168   1.280  0.2050  0.0290 -0.0689
+  105SOL    HW1  327   0.212   0.182   1.345  0.1817 -0.3129 -0.0241
+  105SOL    HW2  328   0.373   0.200   1.320  0.0903  0.3809 -0.1023
+  106SOL     OW  329   1.387   1.389   2.027  0.5529 -0.0894  0.3643
+  106SOL    HW1  330   1.379   1.349   2.119  0.2234 -1.7276 -0.3638
+  106SOL    HW2  331   1.375   1.317   1.959  2.4183  0.8333 -0.9458
+  107SOL     OW  332   0.003   0.435   1.872  0.6663  0.6534 -0.6037
+  107SOL    HW1  333  -0.070   0.380   1.831  0.8298  0.1670 -0.2484
+  107SOL    HW2  334   0.087   0.423   1.819  0.2513  1.9442 -1.5624
+  108SOL     OW  335   1.566   0.612   0.546  0.1185 -0.2530 -0.1415
+  108SOL    HW1  336   1.645   0.598   0.487 -0.0854 -1.5218 -0.1192
+  108SOL    HW2  337   1.591   0.670   0.624  1.2550 -1.4223  0.3605
+  109SOL     OW  338   0.999   0.564   0.860 -0.2140  0.3971  0.1870
+  109SOL    HW1  339   1.058   0.614   0.797  0.3877 -0.0103  0.4265
+  109SOL    HW2  340   0.925   0.624   0.891 -0.9244  0.3817 -1.4670
+  110SOL     OW  341   1.043   1.429   1.707 -0.8235  0.8380  0.7768
+  110SOL    HW1  342   1.031   1.434   1.608  1.6627 -1.3285  0.3402
+  110SOL    HW2  343   1.096   1.507   1.738  0.7689  0.0648  0.0141
+  111SOL     OW  344   1.494   1.552   1.840 -0.2759 -0.2046 -0.0439
+  111SOL    HW1  345   1.440   1.488   1.896 -0.1891 -1.6565 -1.5979
+  111SOL    HW2  346   1.591   1.526   1.844 -0.1581  0.2117 -0.1700
+  112SOL     OW  347   0.419   1.221   1.276 -0.5049  0.4418 -0.7289
+  112SOL    HW1  348   0.442   1.272   1.193 -0.7767  1.7590  0.0040
+  112SOL    HW2  349   0.499   1.214   1.334 -1.1849  2.5091  0.4828
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+  113SOL    HW1  351   0.309   0.547   0.123 -0.9409 -0.0858  1.7731
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+  114SOL     OW  353   1.997   0.597   0.196 -0.4463 -0.3016 -0.2505
+  114SOL    HW1  354   1.942   0.548   0.263 -0.9811  1.4087  0.5649
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+  115SOL    HW1  357   1.152   1.331   0.511 -0.2906  0.8407 -2.3499
+  115SOL    HW2  358   1.042   1.210   0.518 -0.2911  0.9673 -0.0719
+  116SOL     OW  359   0.289   0.483   1.284  0.2198 -0.1694 -0.1886
+  116SOL    HW1  360   0.374   0.465   1.235  1.3879  0.4736  1.5964
+  116SOL    HW2  361   0.212   0.444   1.232  1.4587  0.2188 -2.3520
+  117SOL     OW  362   0.766   1.162   2.173 -0.5572 -0.9441  0.1712
+  117SOL    HW1  363   0.814   1.079   2.149 -0.7445 -0.5448 -1.5969
+  117SOL    HW2  364   0.807   1.240   2.125 -2.5884 -0.5212 -0.9065
+  118SOL     OW  365   1.785   0.200   0.918 -0.5519  0.6786 -0.2046
+  118SOL    HW1  366   1.879   0.232   0.907 -0.0541  0.1164  2.1964
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+  119SOL     OW  368   1.795   0.518   0.403 -0.1299  0.1886  0.0183
+  119SOL    HW1  369   1.856   0.547   0.477 -0.0429  0.9400 -0.3465
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+  120SOL    HW1  372   0.535   0.858   1.004  1.4838  0.3546 -1.3547
+  120SOL    HW2  373   0.610   0.983   1.077  1.4729  1.2128 -2.8079
+  121SOL     OW  374   0.958   0.401   1.260  0.5075 -0.9822 -0.4172
+  121SOL    HW1  375   1.025   0.373   1.329  1.1101  0.7375 -0.2849
+  121SOL    HW2  376   1.006   0.429   1.177  0.1311  2.7187  0.5588
+  122SOL     OW  377   1.504   0.603   1.643  0.4315  0.4851  0.0236
+  122SOL    HW1  378   1.415   0.564   1.669 -0.4337  2.7679  0.5512
+  122SOL    HW2  379   1.537   0.557   1.561 -1.4746 -0.0802 -0.4561
+  123SOL     OW  380   0.750   0.214   1.238 -0.4016 -0.0270 -0.2146
+  123SOL    HW1  381   0.842   0.252   1.237 -0.0072 -0.9474  0.5209
+  123SOL    HW2  382   0.709   0.222   1.147  0.3316  0.5473 -0.4945
+  124SOL     OW  383   1.915   0.583   0.658 -0.0107 -0.0343  0.4439
+  124SOL    HW1  384   1.855   0.600   0.736 -0.3257  1.2577 -0.0755
+  124SOL    HW2  385   1.991   0.649   0.660  0.3099 -0.3942  0.0019
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+  125SOL    HW1  387   0.568   0.157   1.434 -0.5435  0.6080  1.6959
+  125SOL    HW2  388   0.580   0.310   1.379 -1.1446 -0.6752 -2.0330
+  126SOL     OW  389   1.085   1.794   1.326  0.1781 -0.3831 -0.1724
+  126SOL    HW1  390   1.051   1.704   1.296 -1.4048  0.2897 -0.4208
+  126SOL    HW2  391   1.046   1.865   1.267  1.3881  0.4778  0.0625
+  127SOL     OW  392   0.764   0.156   0.544 -0.2774 -0.2687 -0.5790
+  127SOL    HW1  393   0.859   0.133   0.522 -0.4206  0.1193 -1.6222
+  127SOL    HW2  394   0.704   0.083   0.510 -0.3291 -0.6494  0.3271
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+  128SOL    HW1  396   1.692   0.978   2.480  2.3828  0.5047 -0.0777
+  128SOL    HW2  397   1.691   0.845   2.384  1.2274 -0.4264  1.2145
+  129SOL     OW  398   2.114   1.682   0.762 -0.7029  0.0069 -0.3752
+  129SOL    HW1  399   2.133   1.779   0.744 -0.5670  0.2983  1.3057
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+  130SOL    HW1  402   1.230   1.925   0.967 -0.5088 -0.2978 -0.8551
+  130SOL    HW2  403   1.295   1.811   1.064  0.5252 -0.4530 -1.7128
+  131SOL     OW  404   0.150   1.327   1.186 -0.0149  0.4284  0.2708
+  131SOL    HW1  405   0.105   1.377   1.260 -0.9015  0.5918 -0.3779
+  131SOL    HW2  406   0.179   1.237   1.220 -2.1049 -0.2456  0.3066
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+  132SOL    HW1  408   0.921   1.980   1.397  0.2797  1.3535 -0.3614
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+  133SOL    HW1  411   0.290   0.335   0.215 -0.3477  1.2950  1.2188
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+  134SOL    HW1  414   1.549   0.175   0.251  0.8998  1.0606  1.5241
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+  135SOL     OW  416   0.843   1.640   0.517  0.3591 -0.1256 -0.0948
+  135SOL    HW1  417   0.853   1.542   0.504 -0.2429 -0.4377  1.6720
+  135SOL    HW2  418   0.746   1.664   0.521  0.5004  0.5679 -0.7501
+  136SOL     OW  419   2.310   2.149   2.103  0.2213 -0.2480  0.3395
+  136SOL    HW1  420   2.286   2.052   2.108  0.2027 -0.2375  0.4644
+  136SOL    HW2  421   2.366   2.174   2.182  1.5306 -0.5283 -0.4783
+  137SOL     OW  422   1.265   0.994   0.647  0.2484 -0.0449  0.1932
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+  140SOL     OW  431   1.328   2.042   0.860  0.1798  0.4306  0.1303
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+  140SOL    HW2  433   1.414   2.063   0.906  0.7076  1.9665 -1.5340
+  141SOL     OW  434   0.386   0.132   1.009 -0.4643  0.0061 -0.3018
+  141SOL    HW1  435   0.417   0.037   1.018 -0.8002 -0.0638  0.1035
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+  142SOL     OW  437   1.257   1.646   2.020 -0.0315 -0.4900 -0.0091
+  142SOL    HW1  438   1.286   1.556   2.054 -1.0192 -0.0920  1.9278
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+  143SOL    HW1  441   0.990   1.089   1.349 -3.5542 -1.3473 -2.0032
+  143SOL    HW2  442   0.985   1.176   1.211 -1.3794  0.5085 -0.9482
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+  175SOL    HW2  538   0.755   2.224   2.393  0.9562  0.4611  0.2723
+  176SOL     OW  539   1.978   1.217   1.168  0.0348 -0.7739 -0.0889
+  176SOL    HW1  540   1.936   1.278   1.102 -1.3804  0.2391  1.7385
+  176SOL    HW2  541   1.914   1.198   1.242  1.6720 -1.7481  1.1058
+  177SOL     OW  542   0.196   0.454   1.557 -0.4956  0.0367 -0.3223
+  177SOL    HW1  543   0.214   0.450   1.459  0.0350  1.1605 -0.2723
+  177SOL    HW2  544   0.123   0.520   1.575 -1.9617 -1.6009 -0.1400
+  178SOL     OW  545   0.675   1.435   0.795  0.0229 -0.3526  0.3395
+  178SOL    HW1  546   0.670   1.522   0.844  0.7913  0.6576 -1.3325
+  178SOL    HW2  547   0.589   1.419   0.747  0.6306  0.5217 -1.0575
+  179SOL     OW  548   1.688   0.729   0.781  0.1452 -0.9173 -0.0231
+  179SOL    HW1  549   1.747   0.783   0.841 -0.4911 -0.8887  0.5749
+  179SOL    HW2  550   1.636   0.663   0.836  0.3774 -1.6466 -0.6604
+  180SOL     OW  551   1.601   0.014   1.101 -0.2713 -0.2653 -0.5539
+  180SOL    HW1  552   1.560   0.099   1.069  0.3717 -0.3890 -1.7326
+  180SOL    HW2  553   1.561  -0.063   1.051  0.4001 -0.5083 -0.7186
+  181SOL     OW  554   0.476   1.153   0.547  0.4303 -0.0370  0.1370
+  181SOL    HW1  555   0.492   1.119   0.455  0.6983  0.5133 -0.0224
+  181SOL    HW2  556   0.514   1.089   0.614 -0.6859 -0.9434 -0.1030
+  182SOL     OW  557   0.769   1.283   1.579 -0.0229 -0.0911 -0.7579
+  182SOL    HW1  558   0.699   1.339   1.624  2.3597  1.9724  0.4675
+  182SOL    HW2  559   0.843   1.342   1.546  2.2782 -2.4605  0.0701
+  183SOL     OW  560   1.082   0.193   2.283 -0.5634 -0.3601  0.4334
+  183SOL    HW1  561   0.985   0.208   2.298 -0.2822  0.2924  1.6904
+  183SOL    HW2  562   1.096   0.131   2.206 -1.9951 -1.3879  1.0028
+  184SOL     OW  563   1.674   1.142   0.499  0.3152  0.1643 -0.2389
+  184SOL    HW1  564   1.692   1.239   0.516  0.9873  0.4289 -2.3640
+  184SOL    HW2  565   1.613   1.132   0.420  3.2616 -1.2541 -2.3895
+  185SOL     OW  566   1.729   0.194   0.621  0.1259  0.5546 -0.2340
+  185SOL    HW1  567   1.641   0.229   0.587 -0.1609 -0.2053 -0.2974
+  185SOL    HW2  568   1.727   0.189   0.720 -0.8631 -1.9347 -0.3710
+  186SOL     OW  569   0.580   1.544   2.453 -0.2456 -0.4473 -0.1946
+  186SOL    HW1  570   0.626   1.456   2.438 -1.6853 -1.1501 -0.6633
+  186SOL    HW2  571   0.647   1.616   2.466  0.9580 -1.6918  0.5383
+  187SOL     OW  572   0.497   1.065   1.706 -0.1006 -0.6666 -0.0510
+  187SOL    HW1  573   0.546   1.009   1.639 -1.0822 -1.1864 -0.3340
+  187SOL    HW2  574   0.438   1.131   1.659  0.4329  0.0603  0.2871
+  188SOL     OW  575   1.807   0.163   1.931 -0.2267 -0.0716  0.4132
+  188SOL    HW1  576   1.757   0.193   1.849 -2.1474 -0.1191  1.5695
+  188SOL    HW2  577   1.889   0.220   1.942  0.3028 -0.3729 -1.8070
+  189SOL     OW  578   0.437   1.195   2.413 -0.5948  0.4542 -0.1326
+  189SOL    HW1  579   0.449   1.167   2.318  2.3114  0.0794  0.3352
+  189SOL    HW2  580   0.510   1.258   2.439 -0.1838 -1.0610  2.4772
+  190SOL     OW  581   0.833   1.385   2.037  0.5743  0.2878  0.4187
+  190SOL    HW1  582   0.923   1.377   2.079  1.5086  2.6646 -1.0667
+  190SOL    HW2  583   0.804   1.481   2.037 -1.6603 -0.3710  0.2885
+  191SOL     OW  584   1.869   2.151   1.883  0.0017  0.0625  0.0944
+  191SOL    HW1  585   1.861   2.090   1.805  0.6354 -1.8716  1.5185
+  191SOL    HW2  586   1.899   2.242   1.852 -0.8755 -0.3576 -2.0101
+  192SOL     OW  587   1.643   0.333   2.203  0.0041  0.7470  0.2980
+  192SOL    HW1  588   1.693   0.356   2.120 -0.6924  0.5130 -0.1903
+  192SOL    HW2  589   1.560   0.283   2.179  1.3373 -2.0103  1.3189
+  193SOL     OW  590   2.013   1.373   2.000  0.1311  0.0119 -0.2282
+  193SOL    HW1  591   1.951   1.304   1.960  0.9658 -1.1899  0.5391
+  193SOL    HW2  592   2.072   1.329   2.067  0.8187  1.4574  0.1101
+  194SOL     OW  593   0.414   0.471   2.143  0.4506 -0.2093  0.0911
+  194SOL    HW1  594   0.356   0.549   2.168  0.8973  0.0199  0.4325
+  194SOL    HW2  595   0.414   0.404   2.217  0.0398 -0.5488 -0.2170
+  195SOL     OW  596   1.885   1.190   1.878 -0.2632  0.0801  0.3309
+  195SOL    HW1  597   1.942   1.146   1.809  0.5174  0.0784  0.9634
+  195SOL    HW2  598   1.812   1.128   1.905 -0.9413  0.3233 -0.9456
+  196SOL     OW  599   1.126   1.669   2.346  0.1385  0.4547  0.0176
+  196SOL    HW1  600   1.157   1.633   2.434 -0.2687  2.3656  0.9518
+  196SOL    HW2  601   1.177   1.752   2.323  0.4449 -0.1884 -1.6928
+  197SOL     OW  602   1.105   1.182   1.784  0.5167  0.2282 -0.1619
+  197SOL    HW1  603   1.073   1.273   1.756  2.4226  0.6866 -0.8566
+  197SOL    HW2  604   1.040   1.113   1.751  0.4253  1.1208 -1.9004
+  198SOL     OW  605   1.214   1.627   1.755 -0.3865  0.2496 -0.6456
+  198SOL    HW1  606   1.246   1.632   1.849 -0.9606 -0.2427 -0.4201
+  198SOL    HW2  607   1.187   1.718   1.724 -1.0438  0.2658 -0.0296
+  199SOL     OW  608   1.674   0.594   2.472  0.1209 -0.4487 -0.1907
+  199SOL    HW1  609   1.756   0.543   2.442 -0.2875 -1.6426  0.6895
+  199SOL    HW2  610   1.603   0.587   2.401 -0.4821 -2.4123  0.5937
+  200SOL     OW  611   0.574   0.709   1.906 -0.4367 -0.0794 -0.3436
+  200SOL    HW1  612   0.558   0.612   1.888 -0.5238 -0.2201  0.4535
+  200SOL    HW2  613   0.578   0.724   2.005 -2.8151  1.1222 -0.4129
+  201SOL     OW  614   0.977   1.730   1.946 -0.1719  0.0889 -0.1011
+  201SOL    HW1  615   1.069   1.699   1.970  0.5262  1.0114 -1.5690
+  201SOL    HW2  616   0.969   1.828   1.965 -0.5553  0.2034 -0.8302
+  202SOL     OW  617   0.793   0.804   0.045 -0.1060  0.2897  0.5350
+  202SOL    HW1  618   0.790   0.739   0.121 -1.7769 -0.3608 -0.0687
+  202SOL    HW2  619   0.721   0.782  -0.020  2.1363  0.0386 -1.9059
+  203SOL     OW  620   0.724   1.647   2.060  0.2066  0.1638  0.3347
+  203SOL    HW1  621   0.817   1.674   2.037  0.4234 -0.6897  0.1841
+  203SOL    HW2  622   0.717   1.633   2.159  0.3233 -0.0896  0.3085
+  204SOL     OW  623   1.592   1.048   1.630  0.4685 -0.0067 -0.0954
+  204SOL    HW1  624   1.685   1.015   1.616  0.4742  0.3164 -0.8583
+  204SOL    HW2  625   1.592   1.148   1.632  0.1159 -0.0021 -0.2551
+  205SOL     OW  626   0.721   1.955   2.380  0.0100 -0.7455 -0.0048
+  205SOL    HW1  627   0.815   1.990   2.372  0.0225 -0.7870 -0.0415
+  205SOL    HW2  628   0.677   1.959   2.291 -1.0690  2.2898  0.6189
+  206SOL     OW  629   1.424   2.429   1.910  0.1383  0.1349 -0.0451
+  206SOL    HW1  630   1.446   2.369   1.833 -1.5512 -1.9836  1.1055
+  206SOL    HW2  631   1.503   2.436   1.971  0.7997  0.1912 -0.9115
+  207SOL     OW  632   0.504   1.059   2.184  0.2180  0.1757  0.1616
+  207SOL    HW1  633   0.602   1.077   2.185  0.6185 -1.7157 -1.3914
+  207SOL    HW2  634   0.464   1.093   2.098  0.0209 -1.4124 -0.3948
+  208SOL     OW  635   0.748   0.459   0.038 -0.1475  0.1272  0.5125
+  208SOL    HW1  636   0.843   0.462   0.069 -0.2021 -0.0479  0.7034
+  208SOL    HW2  637   0.697   0.392   0.093 -0.1588 -0.4437 -0.1880
+  209SOL     OW  638   0.385   0.797   2.182  0.1646  0.1060  0.1421
+  209SOL    HW1  639   0.401   0.895   2.169  1.1281 -0.1019 -0.2346
+  209SOL    HW2  640   0.461   0.758   2.234  0.3746 -0.6826 -0.7639
+  210SOL     OW  641   1.546   1.311   1.604  0.4725 -0.5736 -0.4556
+  210SOL    HW1  642   1.480   1.365   1.552  0.1278 -0.2568  0.3092
+  210SOL    HW2  643   1.639   1.344   1.584  0.2141  0.8094  0.5960
+  211SOL     OW  644   0.519   0.164   2.115  0.2093 -0.2288 -0.4792
+  211SOL    HW1  645   0.519   0.258   2.149  0.9944 -0.2273 -0.4773
+  211SOL    HW2  646   0.449   0.111   2.163 -1.1432  0.6965 -1.4286
+  212SOL     OW  647   1.066   0.436   0.441 -0.1235 -0.2671  0.0311
+  212SOL    HW1  648   1.102   0.347   0.468 -1.4505 -0.1394  2.3107
+  212SOL    HW2  649   1.132   0.507   0.463  0.0427 -0.4778  0.2167
+  213SOL     OW  650   0.185   1.663   2.401 -0.1651 -0.1414 -0.5493
+  213SOL    HW1  651   0.112   1.595   2.412  0.1385 -0.2596  0.7381
+  213SOL    HW2  652   0.265   1.620   2.358 -0.2977 -0.3738 -0.5665
+  214SOL     OW  653   1.256   1.930   2.296  0.0424  0.3591  0.3204
+  214SOL    HW1  654   1.326   1.927   2.225 -0.9696  1.3628 -0.7396
+  214SOL    HW2  655   1.295   1.966   2.381  0.9172  0.4632 -0.1302
+  215SOL     OW  656   1.538   0.494   1.390  0.2351 -0.0628 -0.4404
+  215SOL    HW1  657   1.630   0.477   1.352 -1.2422 -0.3843 -4.0181
+  215SOL    HW2  658   1.473   0.431   1.347 -1.8528  0.9519  1.2293
+  216SOL     OW  659   1.615   0.816   2.049  0.3955  0.1560  0.5655
+  216SOL    HW1  660   1.590   0.803   1.953 -1.2186 -0.5670  1.0750
+  216SOL    HW2  661   1.714   0.825   2.057  0.4747  0.9859 -1.2593
+  217SOL     OW  662   0.663   0.964   1.869  0.5258  0.4876 -0.0579
+  217SOL    HW1  663   0.605   1.017   1.807 -0.0922  0.1273  0.2108
+  217SOL    HW2  664   0.630   0.870   1.875  1.2251  0.2365 -0.0122
+  218SOL     OW  665   1.391   0.303   1.820 -0.0150 -0.8881 -0.0310
+  218SOL    HW1  666   1.345   0.378   1.773  1.3974  0.1789  0.2561
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+  219SOL     OW  668   0.604   0.318   0.228  0.0561  0.4804  0.0733
+  219SOL    HW1  669   0.688   0.350   0.272  0.0191  1.7513 -0.7746
+  219SOL    HW2  670   0.598   0.219   0.238  0.3234  0.6770  2.4579
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+  220SOL    HW1  672   0.802   1.313   2.467  0.5695 -0.2177 -0.5169
+  220SOL    HW2  673   0.739   1.244   2.333 -0.8590 -1.1978  0.6609
+  221SOL     OW  674   0.340   1.302   1.883 -0.1934  0.1097 -0.5651
+  221SOL    HW1  675   0.411   1.341   1.942 -1.2015  0.7966  0.1893
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+  222SOL     OW  677   1.221   0.901   2.255 -0.2742 -0.1177 -0.0534
+  222SOL    HW1  678   1.292   0.930   2.318 -1.2825  1.3363  0.4406
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+  223SOL     OW  680   1.627   0.265   1.704  0.3555  0.1591  0.0734
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+  225SOL    HW1  687   1.107   0.174   0.378  0.3767  1.5188  0.2782
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+  226SOL    HW1  690   1.380   0.151   2.167  0.1585  0.4368  0.4287
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+  229SOL    HW2  700   0.780   0.948   1.983 -1.3223 -0.6722  2.4838
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+  248SOL    HW1  756   0.324   1.655   0.112 -1.7156  1.6751  4.0771
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+  316SOL    HW2  961   2.273   2.260   1.824  1.0438 -0.0925 -0.9234
+  317SOL     OW  962   2.457   2.064   0.045 -0.0935  0.6309 -0.2460
+  317SOL    HW1  963   2.513   1.992   0.085  0.1001  1.0514  0.2498
+  317SOL    HW2  964   2.365   2.059   0.082  0.1731  1.2326  0.5319
+  318SOL     OW  965   0.718   2.323   1.079  0.5459  0.7062  0.6161
+  318SOL    HW1  966   0.699   2.274   0.995  1.7574  0.4382  0.4917
+  318SOL    HW2  967   0.635   2.370   1.111 -0.7720 -1.9507  1.1015
+  319SOL     OW  968   1.357  -0.010   0.460 -0.1390 -0.1579  0.1144
+  319SOL    HW1  969   1.383  -0.040   0.368 -1.5538  0.9287 -0.6492
+  319SOL    HW2  970   1.401   0.077   0.480 -0.9873  0.3209 -0.1023
+  320SOL     OW  971   0.951   1.588   1.220  0.0746  0.0908 -0.2747
+  320SOL    HW1  972   0.991   1.548   1.137 -1.6563  1.0183 -1.5738
+  320SOL    HW2  973   0.860   1.625   1.199 -0.9384 -0.8395  2.3389
+  321SOL     OW  974   0.947   1.796   0.130 -0.2413 -0.3910 -0.1195
+  321SOL    HW1  975   1.026   1.833   0.179 -1.9753  2.1133  0.8196
+  321SOL    HW2  976   0.919   1.711   0.174  2.2366 -1.6084 -0.7969
+  322SOL     OW  977   0.989   2.198   0.476  0.3455  0.3619 -0.2714
+  322SOL    HW1  978   1.066   2.147   0.435  0.0448 -0.5317  0.2697
+  322SOL    HW2  979   1.021   2.287   0.506  1.1253  0.0811 -0.2515
+  323SOL     OW  980   0.984   1.811   0.694  0.6747 -0.3345 -0.2012
+  323SOL    HW1  981   1.075   1.832   0.658 -0.9887  1.4355 -3.5228
+  323SOL    HW2  982   0.939   1.745   0.634 -0.3517 -0.9766  1.2734
+  324SOL     OW  983   1.978   2.403   1.816 -0.5410  0.2022  0.0377
+  324SOL    HW1  984   1.934   2.459   1.746  0.0272  0.4625 -0.1073
+  324SOL    HW2  985   2.022   2.462   1.884  0.9990 -0.0858 -0.7064
+  325SOL     OW  986   0.212   1.875   0.093  0.3420 -0.4671  0.4626
+  325SOL    HW1  987   0.212   1.810   0.017  0.9895  1.6842 -1.4125
+  325SOL    HW2  988   0.301   1.919   0.099 -0.1625  0.4246  1.5632
+  326SOL     OW  989   1.158   0.059   1.980  0.1156  0.3596 -0.3185
+  326SOL    HW1  990   1.250   0.023   1.962 -0.4420 -0.7773 -0.9728
+  326SOL    HW2  991   1.116   0.084   1.893 -0.4241  0.2923 -0.0751
+  327SOL     OW  992   1.345   1.990   1.706  0.4566  0.8013 -0.6847
+  327SOL    HW1  993   1.267   1.971   1.646  0.6149 -1.5907 -0.1516
+  327SOL    HW2  994   1.402   1.909   1.713  1.7736  1.8442  0.7496
+  328SOL     OW  995   0.873   1.964   1.760  0.0832  0.3037  0.1805
+  328SOL    HW1  996   0.803   1.970   1.831 -0.1580 -1.2846  0.0975
+  328SOL    HW2  997   0.835   1.995   1.673 -0.0693  0.8464  0.4377
+  329SOL     OW  998   2.377   2.190   0.526 -0.2885 -0.1793 -0.0533
+  329SOL    HW1  999   2.439   2.265   0.551 -0.0005  0.2174 -1.9169
+  329SOL    HW2 1000   2.287   2.207   0.565 -0.5202  1.7018 -1.3523
+  330SOL     OW 1001   0.551   1.410   1.688  0.0868 -0.2899  0.2656
+  330SOL    HW1 1002   0.597   1.489   1.728  1.3397 -0.6456 -0.4768
+  330SOL    HW2 1003   0.482   1.376   1.753  1.0687  0.0560  1.5089
+  331SOL     OW 1004   0.988   2.037   2.414  0.5021  0.1383 -0.1807
+  331SOL    HW1 1005   1.044   1.991   2.345 -1.7283  2.4264 -3.5963
+  331SOL    HW2 1006   0.945   1.969   2.473 -0.0073 -2.0020 -2.9745
+  332SOL     OW 1007   0.724   2.262   2.071  0.5959  0.0691 -0.2408
+  332SOL    HW1 1008   0.640   2.275   2.018  1.1690 -0.0176 -1.1735
+  332SOL    HW2 1009   0.734   2.338   2.135 -0.5492 -0.2718  0.3686
+  333SOL     OW 1010   1.439   2.455   2.244  0.1628 -0.3982  0.1016
+  333SOL    HW1 1011   1.372   2.381   2.236 -0.2618 -0.0339  0.2971
+  333SOL    HW2 1012   1.511   2.441   2.176 -0.2906 -0.5989 -0.3433
+  334SOL     OW 1013   1.415   2.351   0.219 -0.0722  0.1073  0.2292
+  334SOL    HW1 1014   1.451   2.414   0.150 -1.6632 -0.5379 -1.2182
+  334SOL    HW2 1015   1.469   2.267   0.218  0.0424  0.1817 -0.0879
+  335SOL     OW 1016   1.294   2.104   1.952  0.2186  0.2298 -0.2964
+  335SOL    HW1 1017   1.318   2.079   1.858 -0.2432 -1.8830  0.1237
+  335SOL    HW2 1018   1.357   2.058   2.016 -0.0076  0.9656  0.4630
+  336SOL     OW 1019   0.429   0.321   2.357 -0.0322  0.0866 -0.6709
+  336SOL    HW1 1020   0.379   0.235   2.358  0.6369 -0.2954  1.2712
+  336SOL    HW2 1021   0.421   0.365   2.447 -1.0642  2.4432 -1.9102
+  337SOL     OW 1022   0.610   2.014   1.537 -0.1384 -0.7920  0.1955
+  337SOL    HW1 1023   0.604   2.114   1.536 -0.7479 -0.8397 -1.4093
+  337SOL    HW2 1024   0.700   1.986   1.504 -0.2060 -0.7987  0.0179
+  338SOL     OW 1025   2.325   1.792   2.224  0.0882  0.6964  0.1254
+  338SOL    HW1 1026   2.325   1.797   2.324 -0.3500  1.9083  0.0730
+  338SOL    HW2 1027   2.288   1.704   2.195 -0.1745  0.5066  1.0266
+  339SOL     OW 1028   0.876   0.110   0.171  0.2288  0.3332  0.4763
+  339SOL    HW1 1029   0.849   0.017   0.196 -0.3968  0.6126  0.8464
+  339SOL    HW2 1030   0.811   0.147   0.104  0.7110  0.3574  0.0118
+  340SOL     OW 1031   2.333   2.344   2.368  0.1712  0.2136 -0.2041
+  340SOL    HW1 1032   2.343   2.255   2.411  0.8521 -0.2747 -1.3804
+  340SOL    HW2 1033   2.341   2.416   2.438 -0.0968 -0.6232  0.6890
+  341SOL     OW 1034   2.471   0.208   0.068 -0.4668  0.1485 -0.6598
+  341SOL    HW1 1035   2.530   0.200   0.148 -0.4968  0.6613 -0.5882
+  341SOL    HW2 1036   2.403   0.134   0.070 -0.6955  0.3746 -0.0269
+  342SOL     OW 1037   1.073   1.982   2.066  0.3169 -0.0715  0.5393
+  342SOL    HW1 1038   1.122   1.939   2.142  2.3184  1.6563  0.2685
+  342SOL    HW2 1039   1.138   2.032   2.008 -1.3819 -0.1535 -1.4920
+  343SOL     OW 1040   0.871   2.291   0.226 -0.2222 -0.7186  0.4463
+  343SOL    HW1 1041   0.960   2.329   0.202  0.2006 -0.0210  2.9895
+  343SOL    HW2 1042   0.885   2.211   0.285 -1.2690 -0.6433  0.7925
+  344SOL     OW 1043   1.071   2.162   1.751 -0.3130  0.2174  0.6990
+  344SOL    HW1 1044   1.033   2.070   1.758 -1.2176  0.6194  1.1175
+  344SOL    HW2 1045   1.049   2.214   1.834  1.1172  0.4702  0.9310
+  345SOL     OW 1046   1.295   2.241   2.207 -0.2921  0.3886  0.3238
+  345SOL    HW1 1047   1.226   2.211   2.273  0.0975 -1.7257 -0.2189
+  345SOL    HW2 1048   1.252   2.258   2.118 -0.2966  0.1631  0.2823
+  346SOL     OW 1049   1.814   0.189   2.384  0.6127 -0.4643 -0.1154
+  346SOL    HW1 1050   1.873   0.269   2.396  2.7764 -1.6449 -2.5363
+  346SOL    HW2 1051   1.745   0.208   2.314  0.4926 -0.3632  0.0300
+  347SOL     OW 1052   1.901   0.006   1.181 -0.0377  0.1990  0.3416
+  347SOL    HW1 1053   1.941  -0.014   1.091 -1.5917 -3.7864  0.4456
+  347SOL    HW2 1054   1.805   0.030   1.169  0.2642  1.6007  0.7665
+  348SOL     OW 1055   1.838   0.264   0.370 -0.0546  0.4702 -0.2398
+  348SOL    HW1 1056   1.780   0.230   0.296  1.4985 -0.9724 -0.8288
+  348SOL    HW2 1057   1.819   0.213   0.454  0.9143 -0.5669 -0.6374
+  349SOL     OW 1058   0.558   0.988   0.737 -0.5022 -0.4767  0.7609
+  349SOL    HW1 1059   0.552   0.984   0.837 -0.2241 -0.6086  0.7713
+  349SOL    HW2 1060   0.474   0.952   0.698 -1.5838  1.7256  0.9882
+  350SOL     OW 1061   0.022   1.484   0.546 -0.4916  0.5221 -0.5678
+  350SOL    HW1 1062   0.110   1.501   0.591 -0.7025 -0.1147  0.1038
+  350SOL    HW2 1063   0.036   1.427   0.466 -0.2353  0.8125 -0.7319
+  351SOL     OW 1064   2.277   0.272   1.787  0.5312 -0.4627  0.1404
+  351SOL    HW1 1065   2.274   0.196   1.852 -1.3914  0.1490  0.7687
+  351SOL    HW2 1066   2.184   0.294   1.757  0.9065  2.6823  1.1928
+  352SOL     OW 1067   1.355   1.991   0.074  0.5398  0.2248  0.3621
+  352SOL    HW1 1068   1.422   2.044   0.125  0.9043 -0.3834  0.5159
+  352SOL    HW2 1069   1.284   1.957   0.136  0.8502 -0.3111  0.4243
+  353SOL     OW 1070   2.121   1.261   2.222 -0.1745 -0.4149  0.8054
+  353SOL    HW1 1071   2.042   1.204   2.246  0.2475 -1.2004  0.3610
+  353SOL    HW2 1072   2.199   1.202   2.203 -0.1764  0.2482 -1.3137
+  354SOL     OW 1073   2.325   1.288   0.220 -0.0277  0.1941  0.6147
+  354SOL    HW1 1074   2.289   1.326   0.134  1.0424 -0.5002 -0.1428
+  354SOL    HW2 1075   2.311   1.189   0.221  0.6795  0.0956  0.8857
+  355SOL     OW 1076   2.150   0.048   0.299  0.3228 -0.1232  0.5087
+  355SOL    HW1 1077   2.110   0.067   0.210  1.2603 -0.9646 -0.0970
+  355SOL    HW2 1078   2.077   0.038   0.367 -0.3119  2.7458  0.2929
+  356SOL     OW 1079   1.604   0.807   1.769 -0.0644  0.0131  0.3030
+  356SOL    HW1 1080   1.549   0.742   1.716  1.3328 -1.6933  0.9129
+  356SOL    HW2 1081   1.587   0.900   1.737 -1.9565 -0.6720 -0.7041
+  357SOL     OW 1082   2.158   0.773   1.564  0.2704  0.1498 -0.1483
+  357SOL    HW1 1083   2.243   0.825   1.560 -0.2146  0.8596 -1.3518
+  357SOL    HW2 1084   2.153   0.725   1.651  1.5631  0.6869  0.2336
+  358SOL     OW 1085   1.401   0.253   1.428 -0.2580 -0.1313 -0.4160
+  358SOL    HW1 1086   1.359   0.232   1.516  0.8454  0.9738  0.3877
+  358SOL    HW2 1087   1.361   0.195   1.356  0.8538 -3.1180  1.3025
+  359SOL     OW 1088   1.928   0.824   0.317  0.1731  0.2995 -0.1788
+  359SOL    HW1 1089   1.956   0.736   0.280 -1.0142  0.0839 -0.5650
+  359SOL    HW2 1090   1.855   0.810   0.384  0.2449  0.9569  0.0357
+  360SOL     OW 1091   2.295   1.634   1.333  0.4287  0.3839  0.1485
+  360SOL    HW1 1092   2.296   1.600   1.239  2.0094 -0.4518  0.4578
+  360SOL    HW2 1093   2.214   1.600   1.381 -0.2522  0.6213 -0.8318
+  361SOL     OW 1094   0.501   0.050   0.230 -0.3607  0.0898 -0.1581
+  361SOL    HW1 1095   0.402   0.047   0.212 -0.5503 -1.4030  1.1302
+  361SOL    HW2 1096   0.551   0.047   0.144 -1.4688  2.1237 -0.8841
+  362SOL     OW 1097   2.101   1.950   0.745 -0.4182 -0.2914  0.3314
+  362SOL    HW1 1098   2.194   1.976   0.771 -0.2337 -0.6590  0.0426
+  362SOL    HW2 1099   2.036   2.015   0.784 -0.2284 -1.3804  2.5545
+  363SOL     OW 1100   2.319   0.221   0.404 -0.1903  0.1861 -0.5579
+  363SOL    HW1 1101   2.257   0.153   0.365 -0.4478 -0.1633  0.4508
+  363SOL    HW2 1102   2.407   0.218   0.356 -0.6552  0.0782 -1.4101
+  364SOL     OW 1103   2.130   1.464   1.444  0.0324 -0.3390 -0.1721
+  364SOL    HW1 1104   2.137   1.368   1.417 -0.9432 -0.3395 -0.4430
+  364SOL    HW2 1105   2.170   1.476   1.535  0.3037 -0.9735 -0.2039
+  365SOL     OW 1106   2.168   0.508   1.199  0.2727 -0.2004  0.3924
+  365SOL    HW1 1107   2.097   0.438   1.207  0.6328 -0.4959  1.0710
+  365SOL    HW2 1108   2.250   0.478   1.248  0.0777  1.1308  1.5769
+  366SOL     OW 1109   2.090   1.564   1.013  0.4177 -0.7587  0.0360
+  366SOL    HW1 1110   2.100   1.600   0.920 -0.9913 -1.3189 -0.3353
+  366SOL    HW2 1111   2.008   1.507   1.018  0.9770 -1.4589  1.3978
+  367SOL     OW 1112   1.965   1.742   1.173 -0.4132 -0.1686  0.3674
+  367SOL    HW1 1113   2.049   1.729   1.120 -0.2799  1.5311  0.1597
+  367SOL    HW2 1114   1.984   1.726   1.270  0.3345  1.0331  0.4208
+  368SOL     OW 1115   2.177   0.684   0.560  0.4315 -0.1155  0.4039
+  368SOL    HW1 1116   2.171   0.596   0.514 -1.4253  0.0917  0.2260
+  368SOL    HW2 1117   2.183   0.757   0.492  0.3228  0.0095  0.5275
+  369SOL     OW 1118   2.186   2.136   0.010  0.0267  0.1960 -0.6067
+  369SOL    HW1 1119   2.157   2.170   0.099 -0.0286 -2.8100  0.5651
+  369SOL    HW2 1120   2.106   2.110  -0.044  0.1130  0.8454 -1.0482
+  370SOL     OW 1121   0.113   2.236   1.185 -0.2936  0.5212  0.6852
+  370SOL    HW1 1122   0.033   2.229   1.244 -2.0671  1.4138 -1.5416
+  370SOL    HW2 1123   0.099   2.311   1.119  1.9201  0.0162 -0.3939
+  371SOL     OW 1124   1.865   2.420   2.263 -0.2074  0.2007 -0.2933
+  371SOL    HW1 1125   1.953   2.384   2.232  0.7422 -0.2356  2.7442
+  371SOL    HW2 1126   1.877   2.515   2.294 -1.1449  0.6614 -1.3094
+  372SOL     OW 1127   0.350   1.172   0.901  0.0625  0.9708  0.2582
+  372SOL    HW1 1128   0.401   1.087   0.916 -0.6965  0.4244 -0.2791
+  372SOL    HW2 1129   0.403   1.249   0.937  1.4427  0.4449 -0.6393
+  373SOL     OW 1130   1.800   0.481   1.666  0.4179 -0.3942  0.3633
+  373SOL    HW1 1131   1.765   0.566   1.706  0.4246 -0.0206 -0.4342
+  373SOL    HW2 1132   1.731   0.410   1.673  0.7744 -0.6009  1.9472
+  374SOL     OW 1133   2.071   0.637   0.930  0.1221  0.1866 -0.0653
+  374SOL    HW1 1134   2.119   0.630   1.017 -1.8120 -0.4993  0.9623
+  374SOL    HW2 1135   2.100   0.563   0.869 -0.2522 -0.7336  0.8689
+  375SOL     OW 1136   2.249   1.583   2.090 -0.5083  0.3338  0.1416
+  375SOL    HW1 1137   2.324   1.524   2.060 -0.6318  0.6809 -0.8636
+  375SOL    HW2 1138   2.166   1.528   2.103  0.1221 -0.1860  2.0556
+  376SOL     OW 1139   2.027   1.430   1.731  0.3200 -0.0384 -0.2472
+  376SOL    HW1 1140   2.114   1.469   1.702  0.6490 -0.2389  0.4814
+  376SOL    HW2 1141   2.021   1.431   1.830 -0.2012 -0.7002 -0.2680
+  377SOL     OW 1142   0.290   0.355   0.471  0.6168 -0.5266  0.0097
+  377SOL    HW1 1143   0.361   0.360   0.543 -0.4466 -0.8743  1.0877
+  377SOL    HW2 1144   0.245   0.444   0.464  1.6018 -0.1166 -1.1274
+  378SOL     OW 1145   2.115   0.416   0.746 -0.5798 -0.4277 -0.0387
+  378SOL    HW1 1146   2.036   0.449   0.693 -2.1410  0.3338  2.6835
+  378SOL    HW2 1147   2.194   0.406   0.686 -2.4624 -0.1200 -2.6069
+  379SOL     OW 1148   0.088   1.220   0.915  0.3364  0.2799  0.1203
+  379SOL    HW1 1149   0.179   1.217   0.873  1.3407  0.3226  2.2403
+  379SOL    HW2 1150   0.096   1.255   1.009 -2.0788  1.8527 -0.2267
+  380SOL     OW 1151   2.225   0.529   2.080  0.0577 -0.6475 -0.3409
+  380SOL    HW1 1152   2.237   0.454   2.144 -0.3891 -1.3213 -1.0486
+  380SOL    HW2 1153   2.308   0.586   2.080 -0.7401  0.5434  2.3484
+  381SOL     OW 1154   2.293   0.033   1.647 -0.2322  0.5817  0.1066
+  381SOL    HW1 1155   2.291   0.127   1.682  1.8630  0.9447 -0.6931
+  381SOL    HW2 1156   2.381  -0.009   1.670 -1.6212 -1.5965  1.4970
+  382SOL     OW 1157   2.465   0.613   1.612  0.4063 -0.1556 -0.6664
+  382SOL    HW1 1158   2.459   0.591   1.710 -1.6980  1.9814 -0.2854
+  382SOL    HW2 1159   2.455   0.712   1.600 -1.5121 -0.6357 -3.2013
+  383SOL     OW 1160   2.321   1.044   1.257  0.3448  0.0973  0.2842
+  383SOL    HW1 1161   2.416   1.018   1.236 -0.0825  0.0749 -1.6615
+  383SOL    HW2 1162   2.292   1.115   1.194 -0.9866  0.0365  0.8249
+  384SOL     OW 1163   1.572   1.606   0.923  0.1738  0.0875 -0.1555
+  384SOL    HW1 1164   1.620   1.570   1.003 -1.5535 -0.8624  0.4761
+  384SOL    HW2 1165   1.626   1.588   0.841  1.7080  0.5882  0.7356
+  385SOL     OW 1166   1.666   2.246   2.445 -0.2904  0.1483  0.6452
+  385SOL    HW1 1167   1.707   2.334   2.470 -0.9775  0.6151  0.1292
+  385SOL    HW2 1168   1.609   2.257   2.364 -0.6049 -0.7153  0.7429
+  386SOL     OW 1169   2.187   0.985   1.930 -0.2399 -0.5212 -0.0923
+  386SOL    HW1 1170   2.199   1.021   2.023 -1.7452 -0.4518  0.0873
+  386SOL    HW2 1171   2.165   0.888   1.935  2.0289 -1.0560 -0.4919
+  387SOL     OW 1172   2.360   0.327   0.643  0.2375  0.2173  0.1785
+  387SOL    HW1 1173   2.344   0.297   0.549  0.5341 -0.3513  0.3123
+  387SOL    HW2 1174   2.442   0.384   0.646  0.8769 -0.7080  0.2904
+  388SOL     OW 1175   2.225   1.220   1.076  0.5035  0.1209  0.2341
+  388SOL    HW1 1176   2.128   1.214   1.101  0.8960  0.4363  1.8561
+  388SOL    HW2 1177   2.234   1.211   0.977 -1.2693  0.9990 -0.0212
+  389SOL     OW 1178   0.010   0.643   0.236  0.1243 -0.0100  0.1228
+  389SOL    HW1 1179   0.036   0.719   0.176 -2.1087  0.2304 -0.5700
+  389SOL    HW2 1180  -0.027   0.568   0.182  1.2262 -1.1363  0.9159
+  390SOL     OW 1181   1.476   1.507   0.439  0.2506 -0.0608 -0.5035
+  390SOL    HW1 1182   1.486   1.607   0.443  0.6189 -0.1369  0.8162
+  390SOL    HW2 1183   1.430   1.481   0.355  0.4787  1.2076 -1.0244
+  391SOL     OW 1184   1.831   1.990   1.252  0.5891  0.3729 -0.0417
+  391SOL    HW1 1185   1.867   1.902   1.221  0.3481  0.1223  0.3726
+  391SOL    HW2 1186   1.735   1.979   1.279  0.5810  0.7451  0.0884
+  392SOL     OW 1187   2.468   1.587   0.898  0.2165  0.1495  0.0057
+  392SOL    HW1 1188   2.422   1.545   0.976  0.1302  1.3673  0.6251
+  392SOL    HW2 1189   2.417   1.568   0.815 -1.4110  1.4315  0.6781
+  393SOL     OW 1190   1.867   1.380   0.999 -0.2806  0.5326 -0.2080
+  393SOL    HW1 1191   1.814   1.440   1.059 -1.3320  0.9570 -1.5349
+  393SOL    HW2 1192   1.809   1.351   0.923  1.1418  0.2863 -1.1994
+  394SOL     OW 1193   2.018   0.299   1.687 -0.0601 -0.6307  0.1869
+  394SOL    HW1 1194   1.998   0.203   1.667 -0.0384 -0.6609  0.3068
+  394SOL    HW2 1195   1.936   0.354   1.669 -0.1988 -0.7286  0.5104
+  395SOL     OW 1196   2.490   2.420   1.000  0.3180  0.7825  0.1612
+  395SOL    HW1 1197   2.481   2.502   0.944 -0.0768  0.4320 -0.2985
+  395SOL    HW2 1198   2.408   2.364   0.989 -0.2027  1.2016  1.8856
+  396SOL     OW 1199   2.311   1.505   1.655  0.1798 -0.2062 -0.0887
+  396SOL    HW1 1200   2.341   1.600   1.648  1.0004 -0.4976 -0.5832
+  396SOL    HW2 1201   2.359   1.460   1.731  1.8744 -0.9987 -1.6170
+  397SOL     OW 1202   0.064   0.331   1.168  0.1921  0.3437 -0.0246
+  397SOL    HW1 1203  -0.020   0.300   1.213  0.3197  0.2665  0.1614
+  397SOL    HW2 1204   0.119   0.251   1.141  0.8740  0.4211  1.1182
+  398SOL     OW 1205   0.730   0.488   0.801  0.0792  0.3684  0.4724
+  398SOL    HW1 1206   0.719   0.397   0.839 -0.0458  0.2822  0.2289
+  398SOL    HW2 1207   0.823   0.499   0.766  0.2588  0.5191  0.9950
+  399SOL     OW 1208   1.600   1.097   1.938 -0.1800 -0.3264  0.3774
+  399SOL    HW1 1209   1.595   1.009   1.986 -1.9529 -0.3932  0.0923
+  399SOL    HW2 1210   1.508   1.129   1.918  0.4690  1.3771  0.0510
+  400SOL     OW 1211   2.334   1.492   1.113 -0.2012 -0.0510 -0.0053
+  400SOL    HW1 1212   2.244   1.510   1.072  0.4859 -0.5906 -1.7865
+  400SOL    HW2 1213   2.348   1.393   1.118  0.1469  0.0277  0.6351
+  401SOL     OW 1214   1.747   1.467   1.860 -0.1564 -0.2856 -0.3440
+  401SOL    HW1 1215   1.828   1.520   1.886 -0.3231 -0.6118  0.8726
+  401SOL    HW2 1216   1.775   1.387   1.808  0.1986  0.3340 -1.1079
+  402SOL     OW 1217   1.994   1.982   0.490 -0.0565  0.6986 -0.4478
+  402SOL    HW1 1218   2.018   1.953   0.583 -0.7119 -0.9055 -0.7727
+  402SOL    HW2 1219   1.909   2.035   0.492 -0.4258  0.0963 -0.2229
+  403SOL     OW 1220   2.337   0.732   0.765 -0.1254  0.1577 -0.4268
+  403SOL    HW1 1221   2.299   0.791   0.836  0.2923 -0.1522  0.0606
+  403SOL    HW2 1222   2.270   0.722   0.691 -0.3815  0.8489 -0.2922
+  404SOL     OW 1223   0.429   0.726   1.387  0.2268 -0.3812  0.1271
+  404SOL    HW1 1224   0.375   0.646   1.363  0.4212 -0.4393 -0.1144
+  404SOL    HW2 1225   0.382   0.809   1.357 -0.2530 -0.3705  0.8898
+  405SOL     OW 1226   2.275   1.202   1.512  0.2336 -0.2289 -0.1414
+  405SOL    HW1 1227   2.283   1.126   1.447 -1.8768 -1.0352  0.5045
+  405SOL    HW2 1228   2.366   1.225   1.548  1.2999 -0.3469 -2.7034
+  406SOL     OW 1229   2.000   1.335   0.637 -0.2842 -0.5205  0.0343
+  406SOL    HW1 1230   1.984   1.272   0.713 -3.2520  1.4322  1.0889
+  406SOL    HW2 1231   2.086   1.384   0.652 -0.1431 -1.1725  1.4132
+  407SOL     OW 1232   1.905   1.166   0.089  0.3238 -0.2062 -0.7300
+  407SOL    HW1 1233   2.003   1.144   0.090  0.7253  1.4982 -1.9089
+  407SOL    HW2 1234   1.892   1.258   0.053 -1.7037 -0.3054 -0.2657
+  408SOL     OW 1235   1.895   0.573   2.206 -0.5817 -0.3840 -0.1698
+  408SOL    HW1 1236   1.900   0.530   2.116  1.9410 -0.0187 -0.2065
+  408SOL    HW2 1237   1.881   0.672   2.195 -1.5547 -0.5155 -0.1402
+  409SOL     OW 1238   1.436   0.106   2.503  0.2217 -0.1654 -0.2871
+  409SOL    HW1 1239   1.435   0.051   2.419  0.1957 -2.2581  1.0619
+  409SOL    HW2 1240   1.428   0.203   2.479  0.8445 -0.6935 -2.7347
+  410SOL     OW 1241   2.420   0.900   1.609  0.1149  0.2779 -0.0215
+  410SOL    HW1 1242   2.482   0.897   1.531 -0.3338 -0.6076 -0.3562
+  410SOL    HW2 1243   2.444   0.976   1.669 -0.3581  1.7844 -1.7130
+  411SOL     OW 1244   0.073   0.538   2.109 -0.0021  0.0808 -0.1278
+  411SOL    HW1 1245   0.068   0.459   2.172  1.0686 -0.6840 -0.9990
+  411SOL    HW2 1246   0.077   0.505   2.015 -1.2263  1.2298 -0.5951
+  412SOL     OW 1247   0.096   2.298   1.526 -0.0657 -0.1225  0.3674
+  412SOL    HW1 1248   0.178   2.242   1.514 -0.2350 -0.1359 -0.7527
+  412SOL    HW2 1249   0.058   2.321   1.436 -1.2064 -0.0005  0.8745
+  413SOL     OW 1250   0.096   0.546   1.004 -0.1729 -0.1494  0.1824
+  413SOL    HW1 1251   0.065   0.466   1.056  0.7590 -0.6514 -0.0176
+  413SOL    HW2 1252   0.085   0.528   0.906  1.4254 -0.6207  0.0834
+  414SOL     OW 1253   0.165   1.521   1.867  0.4404 -0.8085 -0.2275
+  414SOL    HW1 1254   0.154   1.537   1.769  0.7202  1.4634  0.0849
+  414SOL    HW2 1255   0.217   1.597   1.907 -0.9448 -0.9761  1.9405
+  415SOL     OW 1256   2.007   0.289   1.247  0.1841  0.4967 -0.0188
+  415SOL    HW1 1257   1.974   0.236   1.169 -2.2662  0.5544  0.9651
+  415SOL    HW2 1258   2.036   0.226   1.320  0.1311  0.4859 -0.0067
+  416SOL     OW 1259   1.967   0.462   2.429  0.0699  0.4770  0.0343
+  416SOL    HW1 1260   2.039   0.393   2.421  1.4796  1.6898  2.1391
+  416SOL    HW2 1261   1.962   0.514   2.344  1.9793  0.6533  0.0124
+  417SOL     OW 1262   2.167   1.012   0.672 -0.3014  0.2770 -0.1788
+  417SOL    HW1 1263   2.261   0.999   0.703 -0.8235 -1.5031  0.6629
+  417SOL    HW2 1264   2.156   0.972   0.581 -0.7610 -1.2786  0.5581
+  418SOL     OW 1265   2.502   1.454   1.381  0.0329  0.7889 -0.1512
+  418SOL    HW1 1266   2.427   1.513   1.353  1.6756  3.2849  0.6390
+  418SOL    HW2 1267   2.472   1.395   1.456 -0.9232  2.2697  0.6370
+  419SOL     OW 1268   2.047   0.214   0.941  0.5312 -0.8322  0.8547
+  419SOL    HW1 1269   2.080   0.274   0.869 -0.0949 -0.9795  0.4457
+  419SOL    HW2 1270   2.102   0.130   0.941  1.0877 -0.4720  1.1115
+  420SOL     OW 1271   0.103   0.863   1.384 -0.0659  0.3396 -0.5100
+  420SOL    HW1 1272   0.113   0.799   1.308  1.1685  0.1931 -0.2339
+  420SOL    HW2 1273   0.187   0.918   1.392  0.2500 -0.4318  1.4615
+  421SOL     OW 1274   0.089   1.300   0.359  0.0560 -0.5627 -0.0184
+  421SOL    HW1 1275  -0.002   1.301   0.316  0.0880  2.2912 -0.1052
+  421SOL    HW2 1276   0.159   1.312   0.289  0.2293  1.6878  0.4948
+  422SOL     OW 1277   2.431   0.988   0.696  0.5741 -0.2010 -0.3269
+  422SOL    HW1 1278   2.500   1.010   0.627 -0.2499 -1.3280 -1.5142
+  422SOL    HW2 1279   2.469   0.923   0.762  0.5302 -1.0631 -1.1582
+  423SOL     OW 1280   2.088   1.857   2.091  0.0091 -0.3557 -0.3943
+  423SOL    HW1 1281   2.096   1.867   1.992 -0.8955 -1.4358 -0.5784
+  423SOL    HW2 1282   2.173   1.819   2.128 -0.1507 -1.2467 -0.9332
+  424SOL     OW 1283   2.265   0.845   1.026  0.6981 -0.1314 -0.4218
+  424SOL    HW1 1284   2.227   0.814   1.113  0.2246  0.0859 -0.5474
+  424SOL    HW2 1285   2.229   0.936   1.004  1.7648  0.3273 -0.2537
+  425SOL     OW 1286   2.428   1.397   2.006  0.1907  0.2966  0.3319
+  425SOL    HW1 1287   2.451   1.355   2.094 -0.0720 -0.1240  0.2036
+  425SOL    HW2 1288   2.511   1.433   1.964  0.8249 -2.2483 -0.6778
+  426SOL     OW 1289   2.131   0.872   2.316 -0.1969 -0.0615 -0.7262
+  426SOL    HW1 1290   2.061   0.825   2.261  1.1210 -1.5672 -1.1249
+  426SOL    HW2 1291   2.169   0.808   2.383 -1.2712  1.5666  1.4634
+  427SOL     OW 1292   0.132   0.824   0.059 -0.1479 -0.8070  0.2626
+  427SOL    HW1 1293   0.136   0.841  -0.039  1.0117 -2.1086  0.0647
+  427SOL    HW2 1294   0.148   0.910   0.109  3.1598 -0.8068 -0.6980
+  428SOL     OW 1295   2.199   1.935   1.826 -0.1941 -0.2706  0.5941
+  428SOL    HW1 1296   2.298   1.941   1.834 -0.4225 -1.2112  4.4270
+  428SOL    HW2 1297   2.160   2.027   1.831  0.3915  0.0243 -0.0699
+  429SOL     OW 1298   1.693   1.315   2.117 -0.5679  0.0768  0.3366
+  429SOL    HW1 1299   1.600   1.276   2.120 -0.0005 -1.3945 -0.8893
+  429SOL    HW2 1300   1.714   1.342   2.023  1.0822 -1.6408  0.2022
+  430SOL     OW 1301   2.118   2.354   2.169 -0.0153 -0.2914  0.6566
+  430SOL    HW1 1302   2.103   2.266   2.124  0.0195  0.1092 -0.1569
+  430SOL    HW2 1303   2.190   2.345   2.238  1.2031 -0.5055 -0.6323
+  431SOL     OW 1304   0.088   2.126   2.275 -0.5856  0.2642  0.0815
+  431SOL    HW1 1305   0.082   2.042   2.221 -0.3472 -0.0715  0.5660
+  431SOL    HW2 1306   0.030   2.118   2.356 -1.0114  0.7987 -0.1726
+  432SOL     OW 1307   2.144   0.732   1.916  0.2694 -0.2776 -0.0174
+  432SOL    HW1 1308   2.160   0.660   1.983  1.2975  0.9608  1.1029
+  432SOL    HW2 1309   2.057   0.716   1.869  0.0601 -1.7434  0.8619
+  433SOL     OW 1310   0.270   2.177   0.786 -0.1130 -0.0014 -0.1345
+  433SOL    HW1 1311   0.228   2.250   0.731 -0.5829 -0.5751 -0.5379
+  433SOL    HW2 1312   0.349   2.140   0.737  0.4553  0.6137  0.3176
+  434SOL     OW 1313   0.620   0.875   1.539  0.8572 -0.5462 -0.2585
+  434SOL    HW1 1314   0.699   0.817   1.559  0.1466 -2.1708 -2.0196
+  434SOL    HW2 1315   0.550   0.820   1.493 -1.8582  0.5599  2.5055
+  435SOL     OW 1316   2.195   0.697   0.023 -0.5784 -0.2445  0.3740
+  435SOL    HW1 1317   2.128   0.673   0.093 -0.4783 -2.0083 -0.1020
+  435SOL    HW2 1318   2.273   0.635   0.029 -0.8121 -0.7643 -1.6255
+  436SOL     OW 1319   2.169   2.219   0.270 -0.3676  0.3552  0.0468
+  436SOL    HW1 1320   2.189   2.132   0.315 -2.0695 -0.4787 -0.7848
+  436SOL    HW2 1321   2.185   2.294   0.334  1.5864 -0.5269  0.6131
+  437SOL     OW 1322   2.144   2.271   0.641 -0.0486 -0.4048 -0.2326
+  437SOL    HW1 1323   2.093   2.328   0.577 -0.3028  0.3462  0.6279
+  437SOL    HW2 1324   2.084   2.242   0.715  0.4630 -0.5412  0.1324
+  438SOL     OW 1325   0.123   0.020   1.706  0.1107  0.2737 -0.0079
+  438SOL    HW1 1326   0.119  -0.053   1.638  0.0629 -0.6334  0.9534
+  438SOL    HW2 1327   0.218   0.035   1.733 -0.2076 -2.1718  2.6793
+  439SOL     OW 1328   1.937   2.104   2.123 -0.1326  0.2322 -0.1292
+  439SOL    HW1 1329   1.915   2.143   2.034 -1.3180 -0.1483 -0.0157
+  439SOL    HW2 1330   1.985   2.017   2.111  2.1439  1.5001 -0.3843
+  440SOL     OW 1331   0.114   0.196   1.479 -0.3507  0.4331 -0.6294
+  440SOL    HW1 1332   0.128   0.282   1.527  2.1590  0.9013 -2.1241
+  440SOL    HW2 1333   0.114   0.120   1.544 -3.3393  1.6197  0.7727
+  441SOL     OW 1334   0.053   1.295   2.236 -0.1082 -0.5348  0.0424
+  441SOL    HW1 1335   0.044   1.204   2.194 -1.2677 -0.8595  1.0066
+  441SOL    HW2 1336   0.132   1.295   2.298  2.1784  0.2093 -2.8091
+  442SOL     OW 1337   2.162   1.073   0.031 -0.4067  0.5364 -0.4887
+  442SOL    HW1 1338   2.226   1.034   0.098 -1.0486 -0.2840 -0.3461
+  442SOL    HW2 1339   2.133   1.002  -0.033 -0.1531  1.2166 -1.3681
+  443SOL     OW 1340   2.416   1.103   1.810  0.4325  0.2871  0.1521
+  443SOL    HW1 1341   2.485   1.064   1.871  1.2617  1.4646 -0.0176
+  443SOL    HW2 1342   2.327   1.102   1.854  0.9065  0.5004  1.1163
+  444SOL     OW 1343   1.698   1.537   2.256  0.3235 -0.7436  0.0901
+  444SOL    HW1 1344   1.716   1.468   2.185  1.9147  0.2418 -0.4950
+  444SOL    HW2 1345   1.756   1.617   2.239 -3.1381  1.6756 -0.5322
+  445SOL     OW 1346   1.759   2.097   0.562  0.1030 -0.1721  0.0720
+  445SOL    HW1 1347   1.705   2.057   0.637  0.8340 -2.0618 -0.4032
+  445SOL    HW2 1348   1.719   2.184   0.535 -1.8733 -0.8745  0.7032
+  446SOL     OW 1349   1.886   0.826   2.115  0.3977 -0.1907 -0.0720
+  446SOL    HW1 1350   1.881   0.919   2.151 -4.5331  0.4683 -2.1076
+  446SOL    HW2 1351   1.927   0.828   2.023  1.0118 -0.1273  0.2036
+  447SOL     OW 1352   2.224   0.258   2.171 -0.1555 -0.4693 -0.8040
+  447SOL    HW1 1353   2.189   0.195   2.101 -0.5908 -0.6931 -0.3824
+  447SOL    HW2 1354   2.323   0.244   2.181  0.1116  0.3406 -2.1710
+  448SOL     OW 1355   1.894   0.779   1.823 -0.7720  0.4001  0.6652
+  448SOL    HW1 1356   1.795   0.781   1.835 -0.8888  0.1948 -0.2196
+  448SOL    HW2 1357   1.919   0.835   1.744 -0.2468 -0.1315  0.4516
+  449SOL     OW 1358   0.031   2.242   0.259 -0.1660  0.5484 -0.1767
+  449SOL    HW1 1359   0.021   2.166   0.196  0.4118 -1.0786  1.6515
+  449SOL    HW2 1360  -0.012   2.219   0.346  1.7351  1.4977  1.0483
+  450SOL     OW 1361   1.456   1.858   2.095 -0.2303  0.4725  0.6161
+  450SOL    HW1 1362   1.473   1.883   1.999 -1.9057 -1.5581 -0.2294
+  450SOL    HW2 1363   1.539   1.819   2.135 -0.5007 -1.7910 -1.0119
+  451SOL     OW 1364   1.836   0.487   1.348  0.0434 -0.2300 -0.2792
+  451SOL    HW1 1365   1.912   0.425   1.328  0.4821 -0.0145  0.6752
+  451SOL    HW2 1366   1.840   0.514   1.444 -1.8811 -1.0836  0.0536
+  452SOL     OW 1367   2.218   0.036   1.961  0.2723 -0.0478 -0.0255
+  452SOL    HW1 1368   2.169  -0.012   2.034  0.6709 -0.5865 -0.1135
+  452SOL    HW2 1369   2.302  -0.014   1.939  2.0046  2.0707  1.6887
+  453SOL     OW 1370   2.333   0.432   0.085 -0.2089 -0.0669  0.5374
+  453SOL    HW1 1371   2.386   0.349   0.100  0.0539 -0.0320 -0.1462
+  453SOL    HW2 1372   2.243   0.409   0.049  0.0944 -0.0297 -0.2586
+  454SOL     OW 1373   1.900   0.926   1.565 -0.6943 -0.2451  0.4122
+  454SOL    HW1 1374   1.963   0.991   1.607 -0.7608  0.0199  0.0966
+  454SOL    HW2 1375   1.951   0.848   1.529 -0.5903 -0.2418  0.5522
+  455SOL     OW 1376   0.148   0.822   0.827 -0.1340  0.3622  0.3718
+  455SOL    HW1 1377   0.229   0.835   0.884  0.0757  1.8342 -0.2564
+  455SOL    HW2 1378   0.112   0.730   0.842  0.8894  0.1481  1.6265
+  456SOL     OW 1379   0.079   1.039   2.108 -0.2956  0.2773 -0.3305
+  456SOL    HW1 1380   0.081   0.961   2.170 -0.0646 -0.3845 -1.1711
+  456SOL    HW2 1381   0.165   1.043   2.057 -0.3036  1.0867 -0.2861
+  457SOL     OW 1382   2.161   0.276   2.434  0.9041  0.1557  0.1216
+  457SOL    HW1 1383   2.190   0.263   2.339  2.2078 -0.7725  0.6471
+  457SOL    HW2 1384   2.129   0.190   2.472 -0.0291  0.6199  0.3862
+  458SOL     OW 1385   0.365   1.822   2.134 -0.2750  0.7429 -0.2475
+  458SOL    HW1 1386   0.391   1.765   2.212 -0.0754  0.2751 -0.6490
+  458SOL    HW2 1387   0.266   1.837   2.135 -0.6677 -1.6646 -1.5087
+  459SOL     OW 1388   1.977   0.948   1.159  0.4203 -0.9365  1.0126
+  459SOL    HW1 1389   2.016   0.869   1.208  0.0644 -0.5187  1.9627
+  459SOL    HW2 1390   2.000   1.032   1.207  0.0653 -0.5209  0.4616
+  460SOL     OW 1391   0.400   1.559   2.268  0.0671 -0.0062  0.0358
+  460SOL    HW1 1392   0.435   1.509   2.189  0.3210  1.0228 -0.5112
+  460SOL    HW2 1393   0.461   1.545   2.346  0.5327  0.0248 -0.3166
+  461SOL     OW 1394   1.979   2.206   0.867 -0.0014 -0.2298 -0.4253
+  461SOL    HW1 1395   2.032   2.276   0.916 -0.3943  0.5507 -1.1241
+  461SOL    HW2 1396   1.908   2.170   0.928 -0.8473  1.1382 -0.5915
+  462SOL     OW 1397   1.421   0.260   0.332  0.1535 -0.3299 -0.7052
+  462SOL    HW1 1398   1.441   0.346   0.284 -0.0799 -0.5474 -1.1975
+  462SOL    HW2 1399   1.331   0.227   0.304 -0.4482  0.0865  0.6877
+  463SOL     OW 1400   2.422   2.305   1.909 -0.2079 -0.0033 -0.6604
+  463SOL    HW1 1401   2.400   2.245   1.986  0.9632 -0.0949 -0.3951
+  463SOL    HW2 1402   2.520   2.304   1.893 -0.4344  0.1354 -2.0671
+  464SOL     OW 1403   1.375   2.276   0.690  0.7472 -0.5603 -0.1370
+  464SOL    HW1 1404   1.402   2.344   0.622  3.3145 -0.5055  0.9252
+  464SOL    HW2 1405   1.332   2.321   0.768 -0.2544 -0.4368 -0.7542
+  465SOL     OW 1406   1.599   2.269   1.444  0.4349 -0.6032  0.0465
+  465SOL    HW1 1407   1.697   2.255   1.456  0.2422 -2.7051 -0.6757
+  465SOL    HW2 1408   1.572   2.238   1.353 -1.2584 -2.0695  1.0254
+  466SOL     OW 1409   1.984   1.782   1.737  0.2003 -0.2370  0.3223
+  466SOL    HW1 1410   2.066   1.835   1.758  0.2141 -0.2415  0.2828
+  466SOL    HW2 1411   1.958   1.728   1.816  0.8476 -1.0498 -0.0250
+  467SOL     OW 1412   1.629   2.329   0.589  0.3462  0.0463  0.7110
+  467SOL    HW1 1413   1.654   2.368   0.500 -0.0412  1.0438  1.0329
+  467SOL    HW2 1414   1.670   2.384   0.662 -0.2549 -0.1097  1.1698
+  468SOL     OW 1415   2.330   1.775   0.022  0.2112  0.6602 -0.6006
+  468SOL    HW1 1416   2.371   1.810   0.107 -2.9078 -0.4964  1.4249
+  468SOL    HW2 1417   2.378   1.691  -0.005  0.2389  0.1826  0.8807
+  469SOL     OW 1418   0.451   1.441   0.602 -0.3555  0.3278 -0.1406
+  469SOL    HW1 1419   0.358   1.466   0.628 -0.6543  0.4821 -1.3475
+  469SOL    HW2 1420   0.457   1.342   0.591 -0.4795  0.3521 -0.4423
+  470SOL     OW 1421   2.464   1.863   1.395 -0.3057  0.1008 -0.2844
+  470SOL    HW1 1422   2.398   1.920   1.444 -0.7448 -1.0662  0.4988
+  470SOL    HW2 1423   2.414   1.799   1.336  0.1202 -1.3068  0.8988
+  471SOL     OW 1424   2.207   1.968   0.338 -0.5918  0.2944 -0.6642
+  471SOL    HW1 1425   2.124   1.980   0.393 -0.8259  0.3903 -1.0305
+  471SOL    HW2 1426   2.235   1.872   0.341  0.4873  0.6709  1.1514
+  472SOL     OW 1427   0.838   1.552   0.209  0.1817 -0.0236 -0.0733
+  472SOL    HW1 1428   0.828   1.473   0.269  0.4971 -0.1540 -0.1864
+  472SOL    HW2 1429   0.882   1.523   0.123  0.3661  0.2880 -0.0846
+  473SOL     OW 1430   1.906   2.241   0.194  0.1957  0.1645  0.0970
+  473SOL    HW1 1431   1.998   2.209   0.216  0.3507  0.1554 -0.5766
+  473SOL    HW2 1432   1.844   2.163   0.185  0.1521  0.1626  0.3890
+  474SOL     OW 1433   2.169   0.023   1.301  0.1411 -0.1058 -0.0064
+  474SOL    HW1 1434   2.153  -0.032   1.382  0.4649  1.0453  0.8454
+  474SOL    HW2 1435   2.248   0.083   1.315 -0.6642  1.1301 -0.6220
+  475SOL     OW 1436   2.336   2.252   1.307  0.4067 -0.2465  0.1779
+  475SOL    HW1 1437   2.301   2.191   1.378  1.0171 -1.5879 -0.6583
+  475SOL    HW2 1438   2.274   2.330   1.296 -1.8706 -2.1482 -0.6895
+  476SOL     OW 1439   2.134   2.331   1.523  0.1688 -0.0291  0.6261
+  476SOL    HW1 1440   2.185   2.399   1.576  1.2622 -0.1154 -0.2985
+  476SOL    HW2 1441   2.159   2.239   1.553 -0.8364 -0.0429  1.4415
+  477SOL     OW 1442   2.260   2.063   1.517  0.3743 -0.2866  0.4888
+  477SOL    HW1 1443   2.256   2.047   1.615 -1.3576  0.7491  0.6022
+  477SOL    HW2 1444   2.168   2.054   1.478  1.6665 -4.8862 -1.7102
+  478SOL     OW 1445   0.195   1.754   1.003  0.1642  0.1509 -0.4375
+  478SOL    HW1 1446   0.113   1.698   0.990 -0.6871  1.2319  0.2403
+  478SOL    HW2 1447   0.171   1.850   0.993  0.9631  0.5898  1.7092
+  479SOL     OW 1448   2.316   2.220   0.976  0.5245  0.2527 -0.6757
+  479SOL    HW1 1449   2.332   2.148   0.907 -0.1597 -0.6599  0.1053
+  479SOL    HW2 1450   2.345   2.187   1.066  0.0815  0.9041 -0.2925
+  480SOL     OW 1451   1.906   0.062   1.592  0.2019  0.2107  0.5782
+  480SOL    HW1 1452   1.821   0.096   1.550 -0.5734 -0.8526  1.2684
+  480SOL    HW2 1453   1.939  -0.016   1.540 -0.4017 -0.6988  1.5633
+  481SOL     OW 1454   0.343   2.149   0.382 -0.2411  1.0557 -0.2505
+  481SOL    HW1 1455   0.302   2.070   0.426 -0.6432  1.0700 -0.5996
+  481SOL    HW2 1456   0.295   2.232   0.411  0.3333  1.1997  0.3048
+  482SOL     OW 1457   1.528   2.243   0.935  0.0963 -0.0443  0.1693
+  482SOL    HW1 1458   1.498   2.264   0.842 -1.1134  2.0947  1.0213
+  482SOL    HW2 1459   1.616   2.196   0.932  0.7768  1.3518 -1.9856
+  483SOL     OW 1460   1.589   2.109   1.930 -1.3578 -0.4535 -0.0463
+  483SOL    HW1 1461   1.687   2.120   1.911 -1.6170  0.5870 -0.8645
+  483SOL    HW2 1462   1.536   2.161   1.862 -2.4683 -0.7577  0.5710
+  484SOL     OW 1463   0.454   0.416   0.687  0.4383  0.2280 -0.0422
+  484SOL    HW1 1464   0.545   0.452   0.710  0.4395 -0.6899  1.4598
+  484SOL    HW2 1465   0.385   0.465   0.740  0.1687  0.1538 -0.3309
+  485SOL     OW 1466   0.275   1.879   1.431 -0.4697  0.4966 -0.0556
+  485SOL    HW1 1467   0.180   1.861   1.403 -0.4353  0.2952 -0.0465
+  485SOL    HW2 1468   0.318   1.793   1.460 -0.7094  0.8118  1.2507
+  486SOL     OW 1469   0.611   2.055   0.442  0.2638 -0.4659 -0.1749
+  486SOL    HW1 1470   0.652   1.995   0.374  0.3648 -1.7107  0.9622
+  486SOL    HW2 1471   0.525   2.093   0.407  1.0101 -0.0210 -1.5057
+  487SOL     OW 1472   0.484   2.060   0.699 -0.1832 -0.7353  0.0184
+  487SOL    HW1 1473   0.549   2.046   0.624  0.5169  0.8016  0.3208
+  487SOL    HW2 1474   0.469   1.974   0.747  1.0315 -1.2662 -0.5361
+  488SOL     OW 1475   0.325   2.156   1.520  0.4250  0.2317  0.2172
+  488SOL    HW1 1476   0.384   2.216   1.466  0.8702  0.6509  1.1547
+  488SOL    HW2 1477   0.347   2.060   1.500 -0.9046  0.3681 -1.9455
+  489SOL     OW 1478   2.378   2.443   0.161 -0.4125  0.6928  0.5214
+  489SOL    HW1 1479   2.298   2.464   0.216  0.0586  1.4653  0.9152
+  489SOL    HW2 1480   2.412   2.351   0.184 -2.0814 -0.2732 -0.7389
+  490SOL     OW 1481   1.854   2.307   1.406 -0.4866 -0.1044 -0.1018
+  490SOL    HW1 1482   1.880   2.354   1.321 -1.0483 -1.2603 -0.9289
+  490SOL    HW2 1483   1.924   2.238   1.428 -0.6406 -0.2093  0.0579
+  491SOL     OW 1484   0.557   2.328   1.829 -0.2933 -0.1969 -0.1137
+  491SOL    HW1 1485   0.488   2.270   1.873 -0.9463 -1.1368 -2.3413
+  491SOL    HW2 1486   0.550   2.318   1.730  2.8241 -0.0143 -0.3490
+  492SOL     OW 1487   0.053   2.386   0.610 -0.7958 -0.2809  0.5076
+  492SOL    HW1 1488   0.027   2.425   0.698 -1.3996 -1.0347  0.6636
+  492SOL    HW2 1489   0.144   2.419   0.585 -0.5801 -0.1454  1.4616
+  493SOL     OW 1490   1.771   2.200   1.073  0.3400 -0.1111  0.0901
+  493SOL    HW1 1491   1.719   2.280   1.103  0.4926  0.3090 -0.7570
+  493SOL    HW2 1492   1.784   2.138   1.151  1.2903  1.2617  1.0426
+  494SOL     OW 1493   1.658   2.452   2.051 -0.0026  0.5941  0.1879
+  494SOL    HW1 1494   1.718   2.377   2.079 -0.1698  0.3886  0.0033
+  494SOL    HW2 1495   1.712   2.523   2.005  0.0932  0.3853 -0.0248
+  495SOL     OW 1496   1.867   1.749   2.191 -0.2906 -0.8671  0.2651
+  495SOL    HW1 1497   1.962   1.778   2.181 -0.9890  1.5960  0.6452
+  495SOL    HW2 1498   1.810   1.829   2.208 -2.3124 -2.4474  0.9136
+  496SOL     OW 1499   0.515   1.974   1.948  0.2443  0.1771 -0.0584
+  496SOL    HW1 1500   0.450   1.914   1.996 -0.4166  1.8475  1.1573
+  496SOL    HW2 1501   0.607   1.935   1.954 -0.5244 -1.8754 -1.2224
+  497SOL     OW 1502   1.887   1.420   2.452 -0.2713 -0.3493  0.0434
+  497SOL    HW1 1503   1.878   1.465   2.541  0.5269  0.6359 -0.3667
+  497SOL    HW2 1504   1.816   1.455   2.389  0.0796  0.0222 -0.1473
+  498SOL     OW 1505   2.367   1.997   0.804  0.3099 -0.0684 -0.4102
+  498SOL    HW1 1506   2.443   1.989   0.869  0.3357 -0.6781 -0.5177
+  498SOL    HW2 1507   2.396   1.966   0.714 -0.0696 -0.3104 -0.4498
+  499SOL     OW 1508   1.817   1.991   1.653  0.3519 -0.3283 -0.9418
+  499SOL    HW1 1509   1.722   1.965   1.634  0.4823 -0.0322 -2.0247
+  499SOL    HW2 1510   1.864   1.915   1.697 -0.8245  0.0839  1.0774
+  500SOL     OW 1511   2.103   2.383   1.030  1.0390  0.0925  0.2549
+  500SOL    HW1 1512   2.114   2.421   1.122 -2.1572 -0.0181  0.7007
+  500SOL    HW2 1513   2.190   2.345   0.999  2.5301  1.5297  2.5979
+  501SOL     OW 1514   0.246   2.042   1.744  0.4353 -0.0005 -0.1605
+  501SOL    HW1 1515   0.319   2.089   1.793  0.4261  0.2928 -0.4246
+  501SOL    HW2 1516   0.227   2.090   1.658  0.2538 -0.3424 -0.3142
+   2.46933   2.46933   2.46933
diff --git a/tests/data/gromacs/fe_test/confout.gro b/tests/data/gromacs/fe_test/confout.gro
new file mode 100644
index 0000000..bd9fcd2
--- /dev/null
+++ b/tests/data/gromacs/fe_test/confout.gro
@@ -0,0 +1,1519 @@
+tryptophane in water
+ 1516
+    1TRP     CB    1   1.392   1.368   1.218  0.0222 -0.1887 -0.1321
+    1TRP     CG    2   1.421   1.221   1.258 -0.4287 -0.1410 -0.3437
+    1TRP    CD1    3   1.357   1.145   1.350 -0.3387 -0.3816  0.1607
+    1TRP    HD1    4   1.292   1.183   1.430 -1.5549 -0.0434 -0.7495
+    1TRP    CD2    5   1.493   1.136   1.176 -0.0090 -0.0968 -0.3731
+    1TRP    NE1    6   1.393   1.011   1.330 -0.3027  0.2882  0.9981
+    1TRP    HE1    7   1.343   0.932   1.367  0.1898 -2.7947 -1.2945
+    1TRP    CE2    8   1.470   1.009   1.222  0.0132  0.3421  0.6786
+    1TRP    CE3    9   1.575   1.162   1.063  0.1320  0.1156  0.1790
+    1TRP    HE3   10   1.598   1.268   1.028  1.4873 -1.3640  1.3375
+    1TRP    CZ2   11   1.525   0.904   1.148 -0.2382  0.8861 -0.4484
+    1TRP    HZ2   12   1.513   0.800   1.181 -0.2944  1.5769 -1.8046
+    1TRP    CZ3   13   1.633   1.060   0.995  0.5437 -0.3638  0.1778
+    1TRP    HZ3   14   1.701   1.091   0.914  1.3391  0.6012 -0.0116
+    1TRP    CH2   15   1.602   0.930   1.036  0.0989  0.6317 -0.0134
+    1TRP    HH2   16   1.632   0.839   0.988  0.8555  3.5533  0.7101
+    2SOL     OW   17   2.359   0.240   1.332 -0.2896 -0.6574 -0.0574
+    2SOL    HW1   18   2.314   0.319   1.374  1.3488 -0.3604  1.1811
+    2SOL    HW2   19   2.438   0.213   1.388  1.4295 -0.7727 -2.5016
+    3SOL     OW   20   0.005   0.139   0.801 -0.5728 -0.0146 -0.1349
+    3SOL    HW1   21  -0.050   0.208   0.752 -1.0025 -0.6452 -0.5510
+    3SOL    HW2   22   0.098   0.138   0.764 -0.8338 -0.3303 -0.7862
+    4SOL     OW   23   0.642   1.128   1.399  0.0638  0.1157  0.4535
+    4SOL    HW1   24   0.681   1.170   1.480  0.8946 -0.3891  0.3123
+    4SOL    HW2   25   0.641   1.028   1.409  1.5358 -0.0344 -0.7610
+    5SOL     OW   26   1.717   1.417   0.518 -0.1731  0.3493  0.0555
+    5SOL    HW1   27   1.624   1.438   0.489 -0.5356 -1.5522 -0.1978
+    5SOL    HW2   28   1.777   1.407   0.438  0.3826  2.1923  0.2421
+    6SOL     OW   29   1.390   0.673   0.091 -0.2244 -0.3855 -0.0400
+    6SOL    HW1   30   1.457   0.712   0.028  0.7820 -0.5380  0.9095
+    6SOL    HW2   31   1.432   0.595   0.139 -1.0776 -0.4650  0.5787
+    7SOL     OW   32   0.839   0.944   0.685  0.7721  0.1262 -0.0499
+    7SOL    HW1   33   0.745   0.974   0.695  1.2119  1.1580  1.1072
+    7SOL    HW2   34   0.843   0.862   0.627 -1.1947 -1.9547  2.7194
+    8SOL     OW   35   1.442   0.378   2.428  0.0385  0.8425 -0.0053
+    8SOL    HW1   36   1.345   0.399   2.413 -0.2616 -1.8194 -2.0933
+    8SOL    HW2   37   1.493   0.392   2.343  1.1667  0.6133  0.6276
+    9SOL     OW   38   0.767   1.038   1.154  0.3936 -0.4497  0.5647
+    9SOL    HW1   39   0.746   1.093   1.234 -1.9609 -1.2622  0.5299
+    9SOL    HW2   40   0.806   1.096   1.082  3.5918  0.0783  2.6818
+   10SOL     OW   41   0.868   1.054   1.691 -0.5976  0.4033 -0.2868
+   10SOL    HW1   42   0.819   1.136   1.661 -1.5452 -0.0604 -0.0407
+   10SOL    HW2   43   0.815   1.009   1.764 -0.9285 -1.3238 -1.5741
+   11SOL     OW   44   0.824   0.771   0.925  0.0975  0.2654 -0.1193
+   11SOL    HW1   45   0.725   0.757   0.927  0.0829  0.3021 -0.4256
+   11SOL    HW2   46   0.845   0.848   0.864  0.1961  1.3649  1.2772
+   12SOL     OW   47   0.916   0.791   1.597  0.0519 -1.0959 -0.0550
+   12SOL    HW1   48   0.914   0.882   1.636 -2.5340 -0.5271 -1.4515
+   12SOL    HW2   49   0.950   0.796   1.503  0.3834 -1.6373  0.0334
+   13SOL     OW   50   0.604   1.673   1.223 -0.6412 -0.5188 -0.1442
+   13SOL    HW1   51   0.658   1.672   1.307  1.3136  1.1532 -1.3568
+   13SOL    HW2   52   0.545   1.592   1.220 -0.5801 -0.6801  2.7243
+   14SOL     OW   53   1.622   1.606   1.451 -0.2337  0.2739 -0.5144
+   14SOL    HW1   54   1.530   1.586   1.487 -0.2062 -0.0469 -0.6221
+   14SOL    HW2   55   1.686   1.539   1.487 -0.0775  0.3781 -0.6019
+   15SOL     OW   56   0.767   0.562   1.673 -0.1676 -0.7373 -0.0262
+   15SOL    HW1   57   0.811   0.646   1.641  0.7313 -0.4306  2.0323
+   15SOL    HW2   58   0.685   0.586   1.726 -0.1941 -1.1917  0.1349
+   16SOL     OW   59   1.974  -0.001   0.515 -0.7260  0.1617  0.0583
+   16SOL    HW1   60   1.875  -0.013   0.509 -0.7016 -0.2774  0.5400
+   16SOL    HW2   61   1.994   0.079   0.572 -0.8229  0.8893 -0.9125
+   17SOL     OW   62   1.579   1.834   1.303 -0.2398  0.6008 -0.2434
+   17SOL    HW1   63   1.486   1.862   1.325 -0.2420  1.2211 -1.0346
+   17SOL    HW2   64   1.602   1.751   1.353 -1.1487  0.5584  0.0987
+   18SOL     OW   65   0.979   1.415   1.445 -0.7881 -0.3863 -0.2763
+   18SOL    HW1   66   0.997   1.487   1.378  1.3692 -0.2990  0.3896
+   18SOL    HW2   67   0.987   1.326   1.400  2.3808 -0.3934  0.2096
+   19SOL     OW   68   0.178   1.548   1.591 -0.0664 -0.0502  0.2314
+   19SOL    HW1   69   0.272   1.563   1.560 -0.2232  1.0367  0.2855
+   19SOL    HW2   70   0.130   1.489   1.525  0.4751 -0.1227 -0.0976
+   20SOL     OW   71   0.158   1.034   0.210  0.0877  0.5622  0.6961
+   20SOL    HW1   72   0.244   1.007   0.253  0.1448  0.2511  0.3854
+   20SOL    HW2   73   0.155   1.134   0.202  0.0329  0.6267  1.5123
+   21SOL     OW   74   1.251   1.030   0.377  0.3851 -0.0077 -0.1092
+   21SOL    HW1   75   1.177   0.980   0.331  0.5232  0.3840 -0.7563
+   21SOL    HW2   76   1.221   1.123   0.398  0.7504  0.2080 -0.5277
+   22SOL     OW   77   0.417   0.774   0.344  0.5415  0.4989 -0.0271
+   22SOL    HW1   78   0.501   0.742   0.387  0.7445 -0.1686 -0.9068
+   22SOL    HW2   79   0.402   0.723   0.260 -2.0634 -1.1868  1.4060
+   23SOL     OW   80   1.926   1.300   0.375  0.5117  0.4414 -0.0400
+   23SOL    HW1   81   1.926   1.203   0.352  0.6579  0.4979 -0.2708
+   23SOL    HW2   82   1.958   1.312   0.469 -3.8829 -0.1423  1.5880
+   24SOL     OW   83   2.183   1.470   0.348 -0.0357  0.1882  0.4782
+   24SOL    HW1   84   2.091   1.442   0.375 -0.1474 -1.9290 -2.0278
+   24SOL    HW2   85   2.232   1.392   0.308  1.5595  2.2216 -1.6012
+   25SOL     OW   86   0.518   1.364   1.026 -0.3144  0.0419 -0.0145
+   25SOL    HW1   87   0.584   1.412   0.967  0.4707 -0.3978  0.4942
+   25SOL    HW2   88   0.450   1.429   1.059  0.0059  0.5531 -0.3534
+   26SOL     OW   89   0.778   0.425   0.439 -0.2593 -0.2622 -0.4019
+   26SOL    HW1   90   0.878   0.432   0.446 -0.3043 -1.1692  1.3306
+   26SOL    HW2   91   0.742   0.385   0.523 -1.8568 -2.2736 -2.0041
+   27SOL     OW   92   2.166   0.905   0.396 -0.0932 -0.1628  0.2552
+   27SOL    HW1   93   2.075   0.880   0.361  0.2745 -0.1909 -0.7012
+   27SOL    HW2   94   2.229   0.913   0.319  0.2016  2.0470  0.7044
+   28SOL     OW   95   1.499   2.184   1.209 -0.1674  0.2553  0.1768
+   28SOL    HW1   96   1.425   2.118   1.220  0.7157 -0.8440 -0.4263
+   28SOL    HW2   97   1.510   2.207   1.112 -0.4111  1.2100  0.3747
+   29SOL     OW   98   1.162   1.543   0.163  0.0435  0.0830 -0.6819
+   29SOL    HW1   99   1.259   1.522   0.179 -0.2874 -1.0990 -0.2170
+   29SOL    HW2  100   1.124   1.585   0.246 -0.3608 -1.3345 -0.1425
+   30SOL     OW  101   1.036   1.176   0.205 -0.6468 -0.6407  0.0025
+   30SOL    HW1  102   1.024   1.228   0.120  1.4165 -1.6224 -0.9191
+   30SOL    HW2  103   1.068   1.237   0.277  0.8096 -0.4390 -0.8091
+   31SOL     OW  104   1.006   0.916   0.307  0.0113 -0.6496  0.2422
+   31SOL    HW1  105   0.970   1.007   0.285  1.0415 -0.1369  0.6703
+   31SOL    HW2  106   1.049   0.877   0.225  0.7124 -0.2088  0.3961
+   32SOL     OW  107   2.163   1.398   2.473 -0.6709  0.0234 -0.4801
+   32SOL    HW1  108   2.065   1.414   2.486 -0.6236  1.6290 -1.9810
+   32SOL    HW2  109   2.177   1.343   2.391 -0.2950  0.2124 -0.5436
+   33SOL     OW  110   1.056   0.069   1.450 -0.1433  0.1759 -0.7167
+   33SOL    HW1  111   1.060   0.168   1.462 -0.4752  0.1636 -0.4995
+   33SOL    HW2  112   1.149   0.033   1.439  0.1651  0.2362  1.4904
+   34SOL     OW  113   1.740   0.592   1.100 -0.5052  0.3322  0.0781
+   34SOL    HW1  114   1.772   0.552   1.185  1.0968  0.1097 -0.6179
+   34SOL    HW2  115   1.779   0.684   1.090 -0.4912  0.2648 -0.5170
+   35SOL     OW  116   1.353   0.889   1.624  0.3226 -0.0573 -0.2900
+   35SOL    HW1  117   1.276   0.906   1.685 -0.0703 -1.8990 -0.2412
+   35SOL    HW2  118   1.422   0.960   1.636 -0.8541  0.9591  0.5087
+   36SOL     OW  119   1.084   0.352   1.486 -0.2083  0.1942 -0.7003
+   36SOL    HW1  120   1.173   0.396   1.493 -0.7069  1.3860 -1.7282
+   36SOL    HW2  121   1.040   0.351   1.576  1.3955 -1.5678  0.0569
+   37SOL     OW  122   0.338   0.877   0.628 -0.2424 -0.2506 -0.1923
+   37SOL    HW1  123   0.326   0.884   0.529 -0.7397 -0.2455 -0.1354
+   37SOL    HW2  124   0.249   0.859   0.670  0.1752 -1.5293  0.1361
+   38SOL     OW  125   0.429   2.221   2.049 -0.1605 -0.6987 -0.2243
+   38SOL    HW1  126   0.391   2.234   2.140 -1.6483 -0.1909 -0.9108
+   38SOL    HW2  127   0.441   2.124   2.031  2.1449 -0.7288  1.3149
+   39SOL     OW  128   0.088   0.548   0.695 -0.6510 -0.6541  0.4207
+   39SOL    HW1  129   0.006   0.605   0.705  1.0487  1.6419  1.4042
+   39SOL    HW2  130   0.134   0.569   0.610  0.8019  0.5200  1.4896
+   40SOL     OW  131   2.279   0.469   1.456  0.3865  0.2949 -0.3291
+   40SOL    HW1  132   2.212   0.520   1.510  0.3752  0.2167 -0.2701
+   40SOL    HW2  133   2.371   0.498   1.481  0.5194 -2.1680  2.1596
+   41SOL     OW  134   1.079   1.418   0.976 -0.4269 -0.4671  0.0646
+   41SOL    HW1  135   1.013   1.446   0.906 -0.9077 -0.4351  0.5298
+   41SOL    HW2  136   1.171   1.444   0.948 -0.6843  0.0473 -0.2946
+   42SOL     OW  137   0.356   0.549   0.916 -0.0918 -0.1594 -0.2259
+   42SOL    HW1  138   0.414   0.512   0.989 -0.5066  0.8413  0.6040
+   42SOL    HW2  139   0.263   0.562   0.951 -0.4541 -0.3245 -1.1288
+   43SOL     OW  140   0.872   1.354   0.625 -0.7236  0.5861  0.3238
+   43SOL    HW1  141   0.800   1.381   0.688 -0.6114 -2.2788  1.7636
+   43SOL    HW2  142   0.937   1.294   0.673  1.1157  0.9520 -1.6630
+   44SOL     OW  143   0.319   2.054   1.218 -0.1179  0.2860  0.0540
+   44SOL    HW1  144   0.259   2.133   1.231 -1.0976 -0.5351  0.4990
+   44SOL    HW2  145   0.320   1.999   1.302 -0.8533 -1.1534 -0.8842
+   45SOL     OW  146   1.774   1.147   1.350  0.2465  0.3412 -0.3359
+   45SOL    HW1  147   1.755   1.091   1.431 -1.9766  2.1395  0.4056
+   45SOL    HW2  148   1.698   1.140   1.286  0.7234  1.1837 -1.0056
+   46SOL     OW  149   1.336   1.929   1.361 -0.4613 -0.6059 -0.2319
+   46SOL    HW1  150   1.267   1.875   1.313 -1.0674  0.0574 -0.1162
+   46SOL    HW2  151   1.291   1.989   1.428  0.0613  1.1975 -1.4731
+   47SOL     OW  152   1.325   0.628   0.413  0.4969 -0.1469 -0.1713
+   47SOL    HW1  153   1.338   0.622   0.314  0.6308  1.1857 -0.2319
+   47SOL    HW2  154   1.411   0.607   0.459  0.3699 -1.0247 -0.3271
+   48SOL     OW  155   2.076   1.099   1.693  0.2004 -0.5366  0.1832
+   48SOL    HW1  156   2.128   1.076   1.775 -0.7039  1.5540  1.3738
+   48SOL    HW2  157   2.128   1.163   1.637 -0.7144  0.8968  0.9578
+   49SOL     OW  158   1.395   1.420   0.192  0.3189  0.2648  0.0694
+   49SOL    HW1  159   1.446   1.431   0.106  1.8017  2.5219  1.2141
+   49SOL    HW2  160   1.413   1.330   0.230  1.6354  0.1855 -0.7165
+   50SOL     OW  161   0.690   0.474   2.120  0.0547  0.1370  0.3073
+   50SOL    HW1  162   0.594   0.478   2.145  0.0963  0.9302  0.3505
+   50SOL    HW2  163   0.700   0.422   2.035 -0.5346  1.0033 -0.2959
+   51SOL     OW  164   1.979   1.647   0.485 -0.3019 -0.2851  0.0215
+   51SOL    HW1  165   2.071   1.671   0.517  0.0472 -0.2183 -1.0453
+   51SOL    HW2  166   1.918   1.725   0.498 -0.0763 -0.1382  0.2001
+   52SOL     OW  167   2.114   1.690   0.154  0.1642  0.5467  0.2192
+   52SOL    HW1  168   2.182   1.729   0.092  1.2648 -0.5520  0.7400
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+   53SOL     OW  170   1.125   2.393   0.181 -0.1977 -0.4375  0.4168
+   53SOL    HW1  171   1.139   2.476   0.236 -1.4423 -1.0207  1.6183
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+   54SOL     OW  173   2.455   1.910   0.561 -0.4327 -0.1546 -0.3588
+   54SOL    HW1  174   2.389   1.844   0.525 -0.0614 -0.3612 -0.6548
+   54SOL    HW2  175   2.432   2.002   0.527 -0.3677 -0.2774 -0.7391
+   55SOL     OW  176   0.962   1.182   1.028  0.0273 -0.2293  0.0756
+   55SOL    HW1  177   0.971   1.146   0.935  0.8075  1.0533 -0.3502
+   55SOL    HW2  178   1.002   1.274   1.032 -0.4055 -0.1052  1.5696
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+   56SOL    HW1  180   0.046   0.300   2.356 -3.1828 -1.3685  0.6029
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+   57SOL    HW1  183   1.337   0.163   1.711 -0.9840  2.9759  0.1916
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+   58SOL    HW1  186   0.305   2.368   0.181  1.0123  1.0692 -0.6865
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+   59SOL    HW1  189   0.641   0.584   2.414 -0.4665 -0.6209  0.7773
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+   60SOL     OW  191   0.436   1.626   1.510  0.1499  0.3058  0.1147
+   60SOL    HW1  192   0.431   1.705   1.572 -0.3435 -0.7761  1.4701
+   60SOL    HW2  193   0.523   1.579   1.524  0.3616  0.5047 -0.5591
+   61SOL     OW  194   1.145   0.476   1.083 -0.5855  0.2588  0.1400
+   61SOL    HW1  195   1.213   0.545   1.108  0.1641 -0.1010 -0.8629
+   61SOL    HW2  196   1.089   0.511   1.007  0.9713 -0.9194 -1.5779
+   62SOL     OW  197   0.677   1.685   0.953  0.4965 -0.3113  0.6510
+   62SOL    HW1  198   0.641   1.686   1.047  0.1187 -0.5264  0.5045
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+   63SOL     OW  200   1.329   0.769   0.818  0.0680  0.3618  0.0390
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+   64SOL     OW  203   0.574   1.681   0.533 -0.2924  0.2909 -0.5352
+   64SOL    HW1  204   0.533   1.742   0.601  2.8620  1.6180  0.2273
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+   65SOL    HW1  207   2.155   0.464   0.326 -2.8720  0.6079  0.6129
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+   66SOL    HW1  210   0.581   0.132   2.402 -0.9645 -0.3339 -0.2337
+   66SOL    HW2  211   0.642  -0.017   2.424 -2.4030 -0.8275  0.4156
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+   67SOL    HW1  213   1.508   0.413   0.612 -1.5451  0.7980 -0.4308
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+   68SOL     OW  215   1.083   0.817   1.380  0.3182  0.5128  0.6026
+   68SOL    HW1  216   1.021   0.781   1.311  0.9529  0.5757 -0.0004
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+   70SOL    HW1  222   0.076   0.682   1.093  0.3508 -0.1886 -0.3528
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+   71SOL    HW1  225   0.903   0.085   0.898  0.2637 -0.9105 -0.4686
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+   72SOL    HW1  228   0.937   0.807   2.389  2.0336  0.9301  1.1460
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+   73SOL    HW1  231   0.653   0.100   2.014 -0.2238  0.6774 -1.2603
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+   96SOL    HW1  300   0.481   0.402   1.794  2.1471 -0.6449 -0.1204
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+   97SOL     OW  302   1.788   1.397   1.539 -0.1142  0.0990  0.1503
+   97SOL    HW1  303   1.811   1.323   1.476  0.1853 -0.2427  0.6554
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+   98SOL    HW1  306   1.026   2.410   1.145 -0.0992  0.2868 -0.4435
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+  100SOL    HW1  312   0.931   0.876   1.189  0.1321  0.6521 -2.6403
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+  111SOL    HW1  345   1.439   1.486   1.893 -0.1589  1.2433  1.3476
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+  112SOL    HW1  348   0.434   1.279   1.187 -0.9003 -0.1969 -1.1085
+  112SOL    HW2  349   0.496   1.222   1.327  0.3700 -0.4698 -1.7829
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+  115SOL    HW1  357   1.157   1.335   0.490  1.0759  0.0803 -1.6120
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+  116SOL    HW1  360   0.383   0.465   1.249  0.3434 -0.3544  0.8465
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+  118SOL    HW1  366   1.875   0.219   0.939 -1.1020 -2.1329  3.1881
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+  121SOL    HW1  375   1.019   0.381   1.337 -2.1253  0.3226  1.4137
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+  166SOL    HW2  511   1.043   1.458   0.066  0.5222 -0.3284 -0.0119
+  167SOL     OW  512   0.539   1.933   1.116  0.3576  0.2759  0.4930
+  167SOL    HW1  513   0.531   1.840   1.152  1.5986  0.4525  1.2208
+  167SOL    HW2  514   0.460   1.987   1.146  0.3292 -0.1579  1.1944
+  168SOL     OW  515   1.207   2.184   1.498  0.1009 -0.6412 -0.0757
+  168SOL    HW1  516   1.161   2.207   1.583 -1.1528  1.2262 -1.2523
+  168SOL    HW2  517   1.259   2.263   1.466  1.8688 -1.8384 -0.2290
+  169SOL     OW  518   1.294   0.681   1.159  0.4261 -0.8195  0.2222
+  169SOL    HW1  519   1.336   0.683   1.250  2.4909  0.6500 -0.7359
+  169SOL    HW2  520   1.288   0.774   1.123  0.4764 -1.4862 -1.5460
+  170SOL     OW  521   1.054   1.403   2.213 -0.1934  0.2781  0.0010
+  170SOL    HW1  522   1.107   1.478   2.252  0.0654 -0.1206  0.4152
+  170SOL    HW2  523   1.111   1.352   2.149 -0.1608  0.0080  0.2474
+  171SOL     OW  524   2.287   1.692   0.448 -0.0633 -0.0322  0.4529
+  171SOL    HW1  525   2.257   1.598   0.432  0.9408 -0.7273  2.6207
+  171SOL    HW2  526   2.378   1.705   0.408  0.9919 -0.7914  2.5911
+  172SOL     OW  527   0.174   1.084   0.534  0.1989 -0.7885 -0.1893
+  172SOL    HW1  528   0.270   1.078   0.559  0.5925 -0.3086 -1.5181
+  172SOL    HW2  529   0.157   1.172   0.488 -1.3779  0.1416  2.1510
+  173SOL     OW  530   0.322   1.228   1.561  0.1542  0.7224 -0.0505
+  173SOL    HW1  531   0.317   1.214   1.462  0.7142  0.6127 -0.0638
+  173SOL    HW2  532   0.346   1.323   1.580  2.4843  0.1364 -0.0597
+  174SOL     OW  533   1.756   2.429   0.801 -0.3242  0.2392 -0.0323
+  174SOL    HW1  534   1.841   2.378   0.817  0.2459  0.8767 -1.0291
+  174SOL    HW2  535   1.757   2.512   0.859  1.5745  2.3512 -3.0041
+  175SOL     OW  536   0.690   2.265   2.453  0.0404 -0.0626 -0.3040
+  175SOL    HW1  537   0.719   2.256   2.549  1.9340  4.4104 -0.3896
+  175SOL    HW2  538   0.763   2.232   2.394  0.6892  1.2611 -0.2642
+  176SOL     OW  539   1.978   1.210   1.169 -0.0134 -0.6311  0.2827
+  176SOL    HW1  540   1.929   1.275   1.111  0.0319 -0.7966  0.0573
+  176SOL    HW2  541   1.921   1.184   1.247 -0.3226 -0.8982 -0.0310
+  177SOL     OW  542   0.191   0.453   1.553 -0.4545 -0.2689 -0.5258
+  177SOL    HW1  543   0.226   0.473   1.461  1.9695  2.8222  1.0495
+  177SOL    HW2  544   0.111   0.510   1.571 -0.2338 -0.0570 -0.2379
+  178SOL     OW  545   0.675   1.433   0.798 -0.0812 -0.0538  0.2757
+  178SOL    HW1  546   0.685   1.528   0.827  1.6071  0.3500 -1.6096
+  178SOL    HW2  547   0.597   1.425   0.735  0.8670  0.3792 -0.9433
+  179SOL     OW  548   1.690   0.720   0.781  0.2080 -0.9340 -0.0317
+  179SOL    HW1  549   1.740   0.773   0.849 -0.7877 -1.0963  0.8280
+  179SOL    HW2  550   1.643   0.643   0.825  0.7704 -1.9140 -1.1138
+  180SOL     OW  551   1.599   0.011   1.094 -0.0358 -0.3913 -0.7269
+  180SOL    HW1  552   1.558   0.096   1.062 -0.7118 -0.2892  0.3917
+  180SOL    HW2  553   1.557  -0.067   1.047 -1.0164 -0.2392 -0.1152
+  181SOL     OW  554   0.480   1.155   0.548  0.3270  0.3422  0.1531
+  181SOL    HW1  555   0.497   1.119   0.456  0.1405 -0.3648  0.3859
+  181SOL    HW2  556   0.513   1.089   0.616  0.3831  0.8205  0.5888
+  182SOL     OW  557   0.769   1.282   1.572  0.1401 -0.1699 -0.5988
+  182SOL    HW1  558   0.715   1.349   1.623  0.6010  0.2897 -0.7114
+  182SOL    HW2  559   0.859   1.321   1.551  0.8479 -1.2490  0.3715
+  183SOL     OW  560   1.076   0.189   2.288 -0.6144 -0.5050  0.5933
+  183SOL    HW1  561   0.982   0.217   2.307 -0.1636  1.3233  0.1924
+  183SOL    HW2  562   1.077   0.123   2.213 -1.5334 -0.1292  0.2519
+  184SOL     OW  563   1.676   1.143   0.495  0.2350  0.0197 -0.4462
+  184SOL    HW1  564   1.704   1.239   0.501  1.1824 -0.2320 -0.7194
+  184SOL    HW2  565   1.645   1.122   0.403  3.1418 -0.7540 -1.2788
+  185SOL     OW  566   1.730   0.199   0.618  0.1224  0.4855 -0.3147
+  185SOL    HW1  567   1.638   0.228   0.593 -0.3972  0.2704  1.3304
+  185SOL    HW2  568   1.730   0.166   0.712  1.3361 -2.0262 -1.1878
+  186SOL     OW  569   0.579   1.539   2.452  0.0840 -0.5633 -0.0065
+  186SOL    HW1  570   0.612   1.446   2.432 -1.1695 -0.9448 -0.3170
+  186SOL    HW2  571   0.657   1.599   2.468  0.9139 -1.6176 -0.0628
+  187SOL     OW  572   0.495   1.059   1.704 -0.2507 -0.5818 -0.3063
+  187SOL    HW1  573   0.528   0.996   1.634 -1.7976 -1.1968 -0.4934
+  187SOL    HW2  574   0.438   1.128   1.661 -0.4180 -0.3965  0.2222
+  188SOL     OW  575   1.805   0.163   1.934 -0.2357  0.1542  0.2156
+  188SOL    HW1  576   1.739   0.191   1.864 -1.2898 -0.1301  1.0827
+  188SOL    HW2  577   1.884   0.224   1.931 -0.8925  0.9986 -0.3190
+  189SOL     OW  578   0.432   1.201   2.411 -0.2862  0.6931 -0.2269
+  189SOL    HW1  579   0.462   1.148   2.332 -0.3581 -3.0089  2.1708
+  189SOL    HW2  580   0.512   1.235   2.461 -0.0755 -3.0085  2.0617
+  190SOL     OW  581   0.839   1.388   2.042  0.5477  0.3272  0.4669
+  190SOL    HW1  582   0.932   1.405   2.075  0.1375  2.3168  0.6108
+  190SOL    HW2  583   0.789   1.475   2.035 -1.0718 -0.6481 -0.2955
+  191SOL     OW  584   1.868   2.152   1.881 -0.2213  0.1533 -0.4084
+  191SOL    HW1  585   1.866   2.080   1.812  0.4270 -0.0720 -0.1971
+  191SOL    HW2  586   1.892   2.239   1.838 -0.2673  0.0998 -0.5423
+  192SOL     OW  587   1.642   0.339   2.206 -0.0893  0.4909  0.3041
+  192SOL    HW1  588   1.689   0.363   2.121 -0.1227  0.9602  0.4149
+  192SOL    HW2  589   1.571   0.272   2.187  0.6049 -0.1961  0.1293
+  193SOL     OW  590   2.016   1.374   1.998  0.4146  0.2139 -0.0577
+  193SOL    HW1  591   1.967   1.295   1.961  1.5199 -0.4828 -0.0301
+  193SOL    HW2  592   2.069   1.346   2.078 -1.3236  1.5337  1.6238
+  194SOL     OW  593   0.419   0.469   2.143  0.5019 -0.1999 -0.0289
+  194SOL    HW1  594   0.365   0.551   2.160  0.6849  0.2650 -1.7007
+  194SOL    HW2  595   0.413   0.408   2.223 -0.0944  1.1668  0.9724
+  195SOL     OW  596   1.881   1.190   1.881 -0.5279 -0.1640  0.2740
+  195SOL    HW1  597   1.945   1.150   1.815 -0.1364  0.4600  0.2744
+  195SOL    HW2  598   1.798   1.133   1.886 -1.4409  0.8983 -2.2735
+  196SOL     OW  599   1.127   1.673   2.346  0.1557  0.4150  0.0643
+  196SOL    HW1  600   1.152   1.658   2.442 -0.7367  2.4110  0.6178
+  196SOL    HW2  601   1.180   1.750   2.310  0.1174 -0.0077 -0.8887
+  197SOL     OW  602   1.110   1.184   1.782  0.4839  0.1519 -0.2785
+  197SOL    HW1  603   1.096   1.280   1.759  1.0988  0.6573  1.4188
+  197SOL    HW2  604   1.041   1.128   1.735 -0.1541  1.4578 -0.9144
+  198SOL     OW  605   1.210   1.630   1.749 -0.3842  0.2610 -0.6020
+  198SOL    HW1  606   1.237   1.636   1.844 -0.7175  1.0828 -0.5633
+  198SOL    HW2  607   1.178   1.719   1.717 -0.7306 -0.1256 -1.3390
+  199SOL     OW  608   1.675   0.589   2.469  0.1802 -0.5932 -0.2516
+  199SOL    HW1  609   1.755   0.531   2.449  0.2163 -0.7556  0.3460
+  199SOL    HW2  610   1.607   0.577   2.398  1.0830  0.2703 -1.2734
+  200SOL     OW  611   0.570   0.708   1.903 -0.3726 -0.1308 -0.2104
+  200SOL    HW1  612   0.550   0.611   1.888 -0.5425 -0.0636 -0.4139
+  200SOL    HW2  613   0.544   0.733   1.996 -3.7454  0.6029 -1.3284
+  201SOL     OW  614   0.976   1.731   1.946 -0.0830  0.1698  0.1299
+  201SOL    HW1  615   1.071   1.704   1.956 -0.0660 -0.0765 -0.6844
+  201SOL    HW2  616   0.968   1.831   1.955  0.3831  0.2876 -0.8144
+  202SOL     OW  617   0.791   0.807   0.050 -0.1512  0.2487  0.4695
+  202SOL    HW1  618   0.777   0.737   0.120 -0.9311 -0.0619  0.0067
+  202SOL    HW2  619   0.735   0.785  -0.030  0.6862  0.6369 -0.2237
+  203SOL     OW  620   0.727   1.647   2.063  0.3356 -0.0792  0.3263
+  203SOL    HW1  621   0.816   1.680   2.032 -0.6541  1.4814 -0.9348
+  203SOL    HW2  622   0.725   1.644   2.163  1.0652  2.0210  0.4218
+  204SOL     OW  623   1.597   1.046   1.629  0.4860 -0.3409 -0.1244
+  204SOL    HW1  624   1.692   1.024   1.608  0.8070  1.1936 -0.2722
+  204SOL    HW2  625   1.584   1.145   1.627 -1.2799 -0.5808 -0.8446
+  205SOL     OW  626   0.721   1.947   2.379 -0.0042 -0.7968 -0.1995
+  205SOL    HW1  627   0.812   1.989   2.375 -0.5302  0.4482  0.9234
+  205SOL    HW2  628   0.667   1.978   2.301 -0.7918  1.5558  1.2686
+  206SOL     OW  629   1.424   2.430   1.910 -0.0551  0.1372  0.0784
+  206SOL    HW1  630   1.426   2.356   1.843 -1.8117 -0.3691  0.5926
+  206SOL    HW2  631   1.515   2.440   1.951  1.1240  0.6670 -2.6089
+  207SOL     OW  632   0.506   1.060   2.184  0.2008  0.0545  0.0017
+  207SOL    HW1  633   0.605   1.073   2.173 -0.0131  1.0019 -0.8562
+  207SOL    HW2  634   0.460   1.079   2.098 -0.6923 -0.8905  0.2666
+  208SOL     OW  635   0.747   0.460   0.043  0.0151  0.0605  0.4859
+  208SOL    HW1  636   0.837   0.468   0.087 -0.9264  1.1505  2.1960
+  208SOL    HW2  637   0.687   0.403   0.099 -1.4596  2.1626  1.0926
+  209SOL     OW  638   0.387   0.798   2.184  0.2568  0.0833  0.1876
+  209SOL    HW1  639   0.414   0.894   2.174  1.1954 -0.0556  1.3124
+  209SOL    HW2  640   0.457   0.749   2.235 -0.9935 -0.8494  1.0104
+  210SOL     OW  641   1.550   1.306   1.599  0.3082 -0.4441 -0.5582
+  210SOL    HW1  642   1.481   1.368   1.562  0.2449  0.5978  1.2975
+  210SOL    HW2  643   1.640   1.349   1.594  0.2294 -0.1001  0.9584
+  211SOL     OW  644   0.520   0.161   2.111  0.0606 -0.2621 -0.3882
+  211SOL    HW1  645   0.531   0.254   2.148  1.4583 -0.6853  0.2643
+  211SOL    HW2  646   0.440   0.118   2.151 -0.6233  0.6905 -0.7314
+  212SOL     OW  647   1.065   0.434   0.441 -0.0571 -0.1014  0.0607
+  212SOL    HW1  648   1.075   0.348   0.491 -3.5982  0.5233  1.9071
+  212SOL    HW2  649   1.137   0.498   0.470  0.6901 -1.3517  0.9622
+  213SOL     OW  650   0.185   1.662   2.396  0.0441 -0.1191 -0.5072
+  213SOL    HW1  651   0.108   1.600   2.413 -0.8615  1.0617 -0.3365
+  213SOL    HW2  652   0.254   1.613   2.342 -1.4146 -0.7712 -1.8344
+  214SOL     OW  653   1.256   1.934   2.297  0.0021  0.4126  0.0034
+  214SOL    HW1  654   1.326   1.929   2.226  0.9221 -0.8085  0.9816
+  214SOL    HW2  655   1.298   1.962   2.384 -0.5754 -1.0140  0.7556
+  215SOL     OW  656   1.540   0.495   1.385  0.0816  0.1891 -0.5099
+  215SOL    HW1  657   1.615   0.474   1.322 -1.3614 -0.2444 -2.1095
+  215SOL    HW2  658   1.466   0.428   1.373  0.8269 -1.3998  3.4326
+  216SOL     OW  659   1.617   0.817   2.054  0.1060  0.1307  0.3943
+  216SOL    HW1  660   1.590   0.796   1.960  0.8529 -0.4230  0.2941
+  216SOL    HW2  661   1.717   0.825   2.058  0.1478 -0.8737  1.3475
+  217SOL     OW  662   0.668   0.967   1.869  0.4613  0.2202  0.1051
+  217SOL    HW1  663   0.602   1.020   1.816 -0.1277  0.4033  1.0106
+  217SOL    HW2  664   0.642   0.871   1.869  1.1633  0.0192 -0.9833
+  218SOL     OW  665   1.390   0.295   1.820 -0.0672 -0.7109  0.0524
+  218SOL    HW1  666   1.351   0.379   1.783 -0.2662 -0.1099  1.5903
+  218SOL    HW2  667   1.368   0.288   1.917  1.9778 -1.3412  0.4880
+  219SOL     OW  668   0.607   0.322   0.229  0.5779  0.3510  0.1934
+  219SOL    HW1  669   0.675   0.367   0.288 -2.4650  1.6155  2.7728
+  219SOL    HW2  670   0.589   0.230   0.263 -1.8002  1.3799  1.7515
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+  220SOL    HW1  672   0.811   1.318   2.454  0.9685  1.2616 -1.8390
+  220SOL    HW2  673   0.733   1.239   2.334 -0.1618  0.1641 -0.3900
+  221SOL     OW  674   0.337   1.303   1.877 -0.3337  0.1211 -0.6517
+  221SOL    HW1  675   0.405   1.341   1.940  0.0271 -0.7274 -0.5313
+  221SOL    HW2  676   0.262   1.368   1.865 -0.0515  0.5782  0.0917
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+  222SOL    HW1  678   1.278   0.937   2.323 -1.2487  0.0090  0.3353
+  222SOL    HW2  679   1.201   0.970   2.183  0.3746 -0.0425 -0.5663
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+  223SOL    HW2  682   1.628   0.224   1.616  4.2766  0.6691 -0.0497
+  224SOL     OW  683   1.504   0.656   2.264 -0.2434 -0.2107 -0.1759
+  224SOL    HW1  684   1.410   0.631   2.241 -0.6836  1.3476 -0.1361
+  224SOL    HW2  685   1.542   0.712   2.190 -0.0024  0.7281  0.6542
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+  225SOL    HW1  687   1.112   0.188   0.380  0.3952  0.8578  0.1199
+  225SOL    HW2  688   1.079   0.190   0.220  1.1739  2.1567 -0.0258
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+  227SOL    HW1  693   1.243   0.587   1.632  1.3282  0.9906  0.3129
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+  229SOL     OW  698   0.872   0.939   2.024  0.3138 -0.4599  0.0626
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+  229SOL    HW2  700   0.780   0.949   1.986  1.2320  0.7929 -1.8783
+  230SOL     OW  701   1.129   0.822   1.773  0.5479 -0.0891  0.9110
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+  232SOL     OW  707   1.179   0.407   2.411 -0.1433 -0.0032 -0.3292
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+  234SOL     OW  713   1.883   1.094   2.201  0.0054  0.6027  0.4554
+  234SOL    HW1  714   1.832   1.057   2.278 -0.3634  0.5317  0.1786
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+  308SOL     OW  935   0.378   2.301   1.006 -0.0858 -0.9786 -0.1873
+  308SOL    HW1  936   0.362   2.279   0.909  0.4467 -0.4672 -0.3960
+  308SOL    HW2  937   0.343   2.227   1.063 -0.6137 -1.1802 -0.7638
+  309SOL     OW  938   0.459   1.767   0.805  0.8667 -0.6853 -0.3245
+  309SOL    HW1  939   0.390   1.750   0.875 -1.1835  0.3243 -2.0760
+  309SOL    HW2  940   0.550   1.753   0.844 -0.3032 -1.6999  2.0938
+  310SOL     OW  941   1.523   1.799   1.732 -0.6193  0.0221  0.1311
+  310SOL    HW1  942   1.510   1.715   1.785 -1.7518  0.3339  0.3392
+  310SOL    HW2  943   1.568   1.776   1.645 -0.2700 -0.6994  0.4939
+  311SOL     OW  944   0.962   2.321   1.964 -0.0220 -0.0981 -0.0270
+  311SOL    HW1  945   0.898   2.292   2.035 -1.5913 -0.4102 -1.5729
+  311SOL    HW2  946   1.013   2.401   1.996 -2.0779  0.9306  0.7244
+  312SOL     OW  947   1.733   2.399   0.366  0.0566  0.1048  0.5524
+  312SOL    HW1  948   1.683   2.464   0.308  1.0400  0.1922 -0.2096
+  312SOL    HW2  949   1.812   2.364   0.315  0.7613 -0.0323  1.7510
+  313SOL     OW  950   0.806   2.449   2.243 -0.0046  0.4198  0.2157
+  313SOL    HW1  951   0.814   2.547   2.261 -0.1661  0.2345  1.2784
+  313SOL    HW2  952   0.890   2.403   2.272  0.3501  0.3369 -0.9243
+  314SOL     OW  953   0.952   1.716   0.953 -0.2722  0.2049 -0.2499
+  314SOL    HW1  954   0.951   1.729   0.854 -0.2201 -1.9624 -0.5525
+  314SOL    HW2  955   1.035   1.756   0.991  0.9717 -1.2424 -1.4220
+  315SOL     OW  956   2.024   1.700   1.439 -0.2621 -0.7216  0.5007
+  315SOL    HW1  957   2.044   1.604   1.459 -0.1321 -0.6511  0.7112
+  315SOL    HW2  958   1.988   1.744   1.520  0.3168 -0.4221  0.5943
+  316SOL     OW  959   2.198   2.213   1.783 -0.0899  0.2174  0.1954
+  316SOL    HW1  960   2.128   2.285   1.788  1.5338  1.7964  0.6734
+  316SOL    HW2  961   2.286   2.251   1.813  1.0554 -1.6205 -0.8340
+  317SOL     OW  962   2.456   2.071   0.044 -0.0161  0.7532  0.0300
+  317SOL    HW1  963   2.512   1.996   0.078 -0.3603 -0.2583 -1.6063
+  317SOL    HW2  964   2.361   2.059   0.073 -0.5651 -0.7984 -2.3183
+  318SOL     OW  965   0.723   2.330   1.085  0.3497  0.6486  0.5840
+  318SOL    HW1  966   0.716   2.289   0.994  1.2959  2.6935 -0.4195
+  318SOL    HW2  967   0.631   2.350   1.120 -0.0924 -1.5916  0.7787
+  319SOL     OW  968   1.356  -0.011   0.462 -0.1424 -0.1189  0.2219
+  319SOL    HW1  969   1.364  -0.039   0.366 -1.5509 -0.7523  0.2704
+  319SOL    HW2  970   1.392   0.081   0.473 -0.8107  0.3156 -1.1095
+  320SOL     OW  971   0.952   1.588   1.217  0.0289 -0.1082 -0.2433
+  320SOL    HW1  972   0.974   1.561   1.124 -1.4772  1.4966 -1.0857
+  320SOL    HW2  973   0.856   1.616   1.221 -0.0900 -0.7814  1.9325
+  321SOL     OW  974   0.945   1.794   0.129 -0.1116 -0.0565 -0.1349
+  321SOL    HW1  975   1.009   1.846   0.185 -1.2186  0.6202  0.5002
+  321SOL    HW2  976   0.936   1.702   0.166  0.7296 -0.2573 -0.4125
+  322SOL     OW  977   0.993   2.201   0.472  0.5344  0.2089 -0.4801
+  322SOL    HW1  978   1.069   2.147   0.436  0.7656  0.5067 -0.4408
+  322SOL    HW2  979   1.029   2.284   0.513  0.3328 -0.4545  1.0562
+  323SOL     OW  980   0.990   1.807   0.692  0.5581 -0.4060 -0.2680
+  323SOL    HW1  981   1.067   1.840   0.637  0.1134  0.0315 -0.6389
+  323SOL    HW2  982   0.938   1.740   0.639  0.1276  0.0172 -0.3854
+  324SOL     OW  983   1.973   2.404   1.817 -0.4337 -0.0096  0.1633
+  324SOL    HW1  984   1.939   2.458   1.740  0.6009 -0.5675 -0.6983
+  324SOL    HW2  985   2.034   2.460   1.873  1.1398 -0.4446 -1.0834
+  325SOL     OW  986   0.215   1.871   0.099  0.2869 -0.3144  0.6283
+  325SOL    HW1  987   0.214   1.825   0.010 -0.3788  0.9102  0.0009
+  325SOL    HW2  988   0.300   1.923   0.108 -0.0559  0.3136  0.3088
+  326SOL     OW  989   1.159   0.062   1.976  0.1068  0.1779 -0.3703
+  326SOL    HW1  990   1.249   0.022   1.956  0.3626  0.6632 -0.1838
+  326SOL    HW2  991   1.115   0.089   1.891  0.4257  0.5609 -0.4152
+  327SOL     OW  992   1.349   1.998   1.700  0.4507  0.8110 -0.5603
+  327SOL    HW1  993   1.274   1.952   1.652  0.7917 -1.5548  1.1458
+  327SOL    HW2  994   1.422   1.932   1.718  1.9392  2.5570 -0.1053
+  328SOL     OW  995   0.874   1.966   1.761  0.1350  0.2337  0.0870
+  328SOL    HW1  996   0.805   1.964   1.833  0.4263 -0.1161  0.3553
+  328SOL    HW2  997   0.835   2.008   1.679  0.0400  1.3705  0.6996
+  329SOL     OW  998   2.374   2.188   0.524 -0.3309 -0.2165 -0.4222
+  329SOL    HW1  999   2.439   2.260   0.547 -0.1709 -0.8930  1.2832
+  329SOL    HW2 1000   2.283   2.211   0.560 -0.2286 -0.9718  0.3238
+  330SOL     OW 1001   0.553   1.407   1.691  0.2466 -0.2725  0.2700
+  330SOL    HW1 1002   0.596   1.490   1.727 -1.5680  0.6348  0.4015
+  330SOL    HW2 1003   0.494   1.367   1.761  1.0405 -1.6267  0.1678
+  331SOL     OW 1004   0.991   2.037   2.411  0.1602 -0.0442 -0.2964
+  331SOL    HW1 1005   1.036   2.019   2.324 -0.1087  2.5632 -1.0012
+  331SOL    HW2 1006   0.971   1.951   2.457  4.6869 -1.3217 -0.5890
+  332SOL     OW 1007   0.729   2.262   2.069  0.3845 -0.0861 -0.1351
+  332SOL    HW1 1008   0.652   2.276   2.007  1.0061  0.2822 -0.8237
+  332SOL    HW2 1009   0.731   2.335   2.137 -0.0184 -0.2356  0.0408
+  333SOL     OW 1010   1.441   2.452   2.245  0.3092 -0.1472  0.1778
+  333SOL    HW1 1011   1.375   2.378   2.235  0.6678 -0.3843 -0.4693
+  333SOL    HW2 1012   1.513   2.442   2.176  0.4477  0.7097  0.1931
+  334SOL     OW 1013   1.414   2.352   0.221 -0.1780  0.0482  0.1248
+  334SOL    HW1 1014   1.427   2.415   0.145 -2.3667  0.7259  0.2861
+  334SOL    HW2 1015   1.478   2.276   0.212  1.5554  1.5994 -0.8004
+  335SOL     OW 1016   1.295   2.105   1.950  0.0246  0.0356 -0.1631
+  335SOL    HW1 1017   1.308   2.062   1.860 -1.3424 -1.0301  0.1406
+  335SOL    HW2 1018   1.367   2.074   2.012  1.9858  2.1145 -1.3674
+  336SOL     OW 1019   0.428   0.321   2.351 -0.1150 -0.0239 -0.4429
+  336SOL    HW1 1020   0.388   0.231   2.364  0.9129 -0.4525 -0.2322
+  336SOL    HW2 1021   0.411   0.377   2.433 -0.8815  0.0237 -0.6369
+  337SOL     OW 1022   0.609   2.006   1.539 -0.1042 -0.7666  0.2875
+  337SOL    HW1 1023   0.593   2.104   1.530 -1.2275 -0.9428  0.3142
+  337SOL    HW2 1024   0.696   1.982   1.497 -0.4935  0.0120 -0.9715
+  338SOL     OW 1025   2.326   1.800   2.225  0.0563  0.9558  0.0412
+  338SOL    HW1 1026   2.320   1.810   2.324 -0.3340  0.6488  0.0485
+  338SOL    HW2 1027   2.301   1.707   2.199  2.1966  0.4347 -0.1778
+  339SOL     OW 1028   0.878   0.113   0.176  0.1497  0.3601  0.4509
+  339SOL    HW1 1029   0.849   0.023   0.206  0.5055  0.4072  0.9290
+  339SOL    HW2 1030   0.817   0.145   0.102  0.6177 -0.6707 -0.3797
+  340SOL     OW 1031   2.336   2.347   2.365  0.3809  0.3351 -0.2804
+  340SOL    HW1 1032   2.332   2.251   2.393 -2.6834 -0.1303 -2.1390
+  340SOL    HW2 1033   2.340   2.405   2.446 -0.0043 -1.2919  0.9282
+  341SOL     OW 1034   2.467   0.210   0.062 -0.3146  0.2184 -0.5851
+  341SOL    HW1 1035   2.531   0.213   0.139  0.4506  1.7165 -1.2766
+  341SOL    HW2 1036   2.408   0.130   0.071  1.4331 -0.9871  0.2396
+  342SOL     OW 1037   1.076   1.981   2.071  0.3707 -0.1306  0.5388
+  342SOL    HW1 1038   1.142   1.960   2.143  1.4994  2.0842  0.1762
+  342SOL    HW2 1039   1.122   2.033   1.999 -1.5239  0.4222 -0.2578
+  343SOL     OW 1040   0.870   2.284   0.230 -0.1009 -0.7223  0.3688
+  343SOL    HW1 1041   0.959   2.329   0.230 -0.3495 -0.2212  1.8324
+  343SOL    HW2 1042   0.867   2.216   0.303 -2.0113  1.4295  2.3230
+  344SOL     OW 1043   1.068   2.164   1.758 -0.2817  0.2617  0.6673
+  344SOL    HW1 1044   1.010   2.083   1.766 -2.8220  2.0193  0.4305
+  344SOL    HW2 1045   1.058   2.221   1.840  0.6456  0.8702  0.3643
+  345SOL     OW 1046   1.291   2.244   2.210 -0.4461  0.1850  0.3653
+  345SOL    HW1 1047   1.223   2.201   2.270 -0.7191 -0.1284 -0.1701
+  345SOL    HW2 1048   1.254   2.251   2.118  0.6918 -1.0890 -0.1983
+  346SOL     OW 1049   1.821   0.186   2.382  0.8071 -0.2382 -0.2041
+  346SOL    HW1 1050   1.890   0.258   2.376  0.9405 -0.4607 -1.3537
+  346SOL    HW2 1051   1.743   0.209   2.324 -0.6050  0.5676  1.9705
+  347SOL     OW 1052   1.898   0.008   1.184 -0.4536  0.1347  0.3160
+  347SOL    HW1 1053   1.925  -0.047   1.105 -1.5490 -2.4855  1.7297
+  347SOL    HW2 1054   1.806   0.044   1.170  0.0128  1.0830 -0.3310
+  348SOL     OW 1055   1.837   0.267   0.367  0.0017  0.1393 -0.2898
+  348SOL    HW1 1056   1.788   0.218   0.296 -0.0426 -1.2003  0.6399
+  348SOL    HW2 1057   1.825   0.220   0.454  0.0727  1.7460  0.6019
+  349SOL     OW 1058   0.553   0.984   0.745 -0.4908 -0.3294  0.8153
+  349SOL    HW1 1059   0.555   0.974   0.844  0.4648 -1.1462  0.7105
+  349SOL    HW2 1060   0.468   0.945   0.710  0.4436 -2.5897  1.0300
+  350SOL     OW 1061   0.018   1.490   0.540 -0.2986  0.5834 -0.6234
+  350SOL    HW1 1062   0.100   1.507   0.594 -1.2264  1.1068  0.6261
+  350SOL    HW2 1063   0.040   1.425   0.467  0.7537 -0.9053  0.9633
+  351SOL     OW 1064   2.281   0.267   1.789  0.3902 -0.4029  0.3276
+  351SOL    HW1 1065   2.259   0.198   1.858 -1.5446 -0.0656  0.0445
+  351SOL    HW2 1066   2.197   0.313   1.759  1.4277  0.6520 -0.9864
+  352SOL     OW 1067   1.360   1.994   0.078  0.5869  0.3355  0.3722
+  352SOL    HW1 1068   1.424   2.049   0.132 -0.4248  1.0907  0.8052
+  352SOL    HW2 1069   1.291   1.955   0.138  0.4055 -0.1613 -0.1574
+  353SOL     OW 1070   2.120   1.256   2.229 -0.0471 -0.4758  0.6425
+  353SOL    HW1 1071   2.042   1.197   2.248 -0.2437 -0.4090  0.0608
+  353SOL    HW2 1072   2.200   1.200   2.208  0.2592 -0.5560  1.9786
+  354SOL     OW 1073   2.325   1.288   0.225  0.0691 -0.0756  0.4357
+  354SOL    HW1 1074   2.290   1.321   0.138 -0.7680 -0.5406  0.5924
+  354SOL    HW2 1075   2.318   1.189   0.229  0.7106 -0.1120  0.7727
+  355SOL     OW 1076   2.153   0.047   0.305  0.2666 -0.0669  0.5566
+  355SOL    HW1 1077   2.113   0.048   0.213 -0.3604 -2.1780  0.7850
+  355SOL    HW2 1078   2.080   0.053   0.373  0.6253  0.0262  0.9344
+  356SOL     OW 1079   1.604   0.808   1.774  0.0808  0.1111  0.6439
+  356SOL    HW1 1080   1.571   0.726   1.727  2.5871 -1.1719  1.0916
+  356SOL    HW2 1081   1.571   0.889   1.726 -0.6380 -1.1669 -1.0520
+  357SOL     OW 1082   2.161   0.774   1.563  0.3113  0.0870 -0.0932
+  357SOL    HW1 1083   2.237   0.836   1.545 -0.9907  1.3698 -1.2506
+  357SOL    HW2 1084   2.169   0.737   1.655  1.2813  1.7258  0.4957
+  358SOL     OW 1085   1.398   0.251   1.424 -0.1804 -0.2420 -0.4183
+  358SOL    HW1 1086   1.363   0.232   1.515 -0.1538 -0.8490 -0.5349
+  358SOL    HW2 1087   1.362   0.184   1.359 -0.9387  0.7464 -1.0167
+  359SOL     OW 1088   1.929   0.828   0.315  0.0040  0.4092 -0.2325
+  359SOL    HW1 1089   1.939   0.739   0.270 -2.0546  0.6282 -1.1457
+  359SOL    HW2 1090   1.859   0.821   0.387  0.4445  1.0755  0.2540
+  360SOL     OW 1091   2.301   1.639   1.333  0.7363  0.6242 -0.0668
+  360SOL    HW1 1092   2.320   1.594   1.246  2.1746 -0.4081  0.7732
+  360SOL    HW2 1093   2.216   1.604   1.372  0.4803  0.5558 -0.6933
+  361SOL     OW 1094   0.497   0.051   0.229 -0.3498  0.2111 -0.0963
+  361SOL    HW1 1095   0.399   0.033   0.226 -0.1524 -1.0808  1.2494
+  361SOL    HW2 1096   0.531   0.064   0.136 -1.8597  1.0289 -0.5418
+  362SOL     OW 1097   2.097   1.948   0.749 -0.3745 -0.1382  0.4027
+  362SOL    HW1 1098   2.193   1.969   0.768 -0.0929 -0.3703 -0.7335
+  362SOL    HW2 1099   2.038   2.003   0.808  0.4789 -0.7796  1.8698
+  363SOL     OW 1100   2.318   0.223   0.398  0.0055  0.2168 -0.5619
+  363SOL    HW1 1101   2.256   0.149   0.370  0.2027 -0.2875  0.3239
+  363SOL    HW2 1102   2.404   0.216   0.347  0.0774 -0.2495 -0.3738
+  364SOL     OW 1103   2.129   1.459   1.444 -0.1151 -0.6564  0.1284
+  364SOL    HW1 1104   2.131   1.366   1.407 -0.3884 -0.0639 -1.3884
+  364SOL    HW2 1105   2.188   1.464   1.524  2.6355 -1.3008 -1.8141
+  365SOL     OW 1106   2.171   0.506   1.203  0.3229 -0.2100  0.3313
+  365SOL    HW1 1107   2.108   0.428   1.207  1.3940 -1.1571 -0.7278
+  365SOL    HW2 1108   2.248   0.489   1.264 -0.4464  0.9615  1.6465
+  366SOL     OW 1109   2.095   1.555   1.012  0.5224 -0.8937 -0.2173
+  366SOL    HW1 1110   2.088   1.592   0.919 -1.1880 -0.3508  0.1155
+  366SOL    HW2 1111   2.020   1.491   1.028  1.2299 -1.5304  0.5422
+  367SOL     OW 1112   1.960   1.742   1.178 -0.6081  0.2541  0.6035
+  367SOL    HW1 1113   2.036   1.726   1.116 -2.0260 -1.9292 -0.6144
+  367SOL    HW2 1114   1.991   1.732   1.273  0.7262 -0.0952  0.1348
+  368SOL     OW 1115   2.180   0.682   0.563  0.1247 -0.1803  0.2367
+  368SOL    HW1 1116   2.161   0.598   0.513 -0.2003  0.2058 -0.2909
+  368SOL    HW2 1117   2.186   0.759   0.499  0.3941  0.2033  0.7168
+  369SOL     OW 1118   2.186   2.137   0.004 -0.0652  0.0318 -0.5759
+  369SOL    HW1 1119   2.166   2.145   0.102  1.4994 -1.5360 -0.1136
+  369SOL    HW2 1120   2.101   2.119  -0.046 -0.8858  0.9566  0.4804
+  370SOL     OW 1121   0.110   2.241   1.191 -0.3497  0.5013  0.5248
+  370SOL    HW1 1122   0.017   2.245   1.230 -0.8385  1.8320 -0.7485
+  370SOL    HW2 1123   0.119   2.312   1.121  1.6920  0.4755  0.7618
+  371SOL     OW 1124   1.863   2.420   2.260 -0.1562 -0.0874 -0.2200
+  371SOL    HW1 1125   1.959   2.393   2.249  0.4185  1.6509  0.3270
+  371SOL    HW2 1126   1.859   2.517   2.284 -2.0730 -0.0974 -0.4779
+  372SOL     OW 1127   0.352   1.182   0.903  0.3013  0.9780  0.2116
+  372SOL    HW1 1128   0.389   1.091   0.922 -1.3230  0.5204  1.2641
+  372SOL    HW2 1129   0.417   1.251   0.935  1.1779  0.1906  0.1600
+  373SOL     OW 1130   1.804   0.477   1.669  0.4584 -0.5039  0.3655
+  373SOL    HW1 1131   1.766   0.564   1.698 -0.1609 -0.2798 -1.1377
+  373SOL    HW2 1132   1.739   0.403   1.689  0.7673 -0.5739  1.1519
+  374SOL     OW 1133   2.072   0.638   0.929  0.0039  0.0358 -0.0151
+  374SOL    HW1 1134   2.099   0.623   1.024 -1.9502 -0.8082  0.4318
+  374SOL    HW2 1135   2.096   0.558   0.875 -0.2326 -0.1112  0.0918
+  375SOL     OW 1136   2.243   1.585   2.092 -0.5407  0.1160  0.2287
+  375SOL    HW1 1137   2.312   1.530   2.044 -1.5929  0.4176 -1.6676
+  375SOL    HW2 1138   2.168   1.526   2.121  0.1607 -0.0885  1.6514
+  376SOL     OW 1139   2.030   1.431   1.728  0.3428  0.1340 -0.3079
+  376SOL    HW1 1140   2.123   1.463   1.709  0.8440 -0.7681  0.6157
+  376SOL    HW2 1141   2.021   1.409   1.825  0.1537 -2.9603 -0.9955
+  377SOL     OW 1142   0.295   0.350   0.471  0.4925 -0.5351 -0.0584
+  377SOL    HW1 1143   0.359   0.355   0.548  0.3009 -0.1943  0.0793
+  377SOL    HW2 1144   0.262   0.441   0.450  1.4066 -0.4775 -1.2769
+  378SOL     OW 1145   2.108   0.411   0.746 -0.7790 -0.5514  0.1247
+  378SOL    HW1 1146   2.024   0.456   0.715 -0.5468  0.8797  1.5066
+  378SOL    HW2 1147   2.172   0.402   0.670 -1.6490 -0.3951 -0.6197
+  379SOL     OW 1148   0.091   1.223   0.917  0.2939  0.4105  0.2269
+  379SOL    HW1 1149   0.189   1.214   0.899  0.6657 -0.3950  2.6011
+  379SOL    HW2 1150   0.077   1.281   0.997 -1.2915  2.7956 -1.7344
+  380SOL     OW 1151   2.225   0.523   2.077  0.0283 -0.5541 -0.1594
+  380SOL    HW1 1152   2.230   0.435   2.124 -0.9189 -1.9864 -2.7115
+  380SOL    HW2 1153   2.306   0.577   2.100  0.4314 -1.9066  1.7254
+  381SOL     OW 1154   2.292   0.039   1.648 -0.0285  0.5217  0.0536
+  381SOL    HW1 1155   2.307   0.134   1.675  1.0158  0.4863 -0.3885
+  381SOL    HW2 1156   2.364  -0.019   1.686 -1.4961 -0.3318  1.5744
+  382SOL     OW 1157   2.468   0.613   1.606  0.0849  0.0802 -0.5292
+  382SOL    HW1 1158   2.441   0.609   1.702 -1.4618  1.6285 -0.8742
+  382SOL    HW2 1159   2.446   0.703   1.570  0.0400 -0.7201 -2.5115
+  383SOL     OW 1160   2.324   1.045   1.260  0.3576  0.1901  0.3948
+  383SOL    HW1 1161   2.413   1.017   1.225 -0.2140 -0.4196 -0.5470
+  383SOL    HW2 1162   2.284   1.113   1.199 -0.3756 -0.4422  0.1762
+  384SOL     OW 1163   1.573   1.605   0.921  0.1386 -0.2026 -0.3062
+  384SOL    HW1 1164   1.603   1.564   1.007 -1.5528 -0.4092  0.1854
+  384SOL    HW2 1165   1.647   1.598   0.853  2.0008  1.2191  1.5284
+  385SOL     OW 1166   1.663   2.248   2.453 -0.3239  0.2329  0.8249
+  385SOL    HW1 1167   1.701   2.340   2.460 -0.1767  0.3904 -1.7582
+  385SOL    HW2 1168   1.618   2.237   2.364  2.4076 -3.1875 -0.1902
+  386SOL     OW 1169   2.185   0.982   1.929 -0.1803 -0.0355 -0.0742
+  386SOL    HW1 1170   2.180   1.009   2.025 -1.8980 -1.7503  0.3386
+  386SOL    HW2 1171   2.191   0.883   1.923  2.1644  0.2033 -1.6828
+  387SOL     OW 1172   2.363   0.330   0.645  0.4012  0.2306  0.1908
+  387SOL    HW1 1173   2.353   0.287   0.555  1.0826 -0.8764  0.6334
+  387SOL    HW2 1174   2.446   0.385   0.646 -0.1644  1.0985 -0.1899
+  388SOL     OW 1175   2.230   1.221   1.078  0.5619  0.0527  0.2183
+  388SOL    HW1 1176   2.138   1.224   1.116  0.8549  1.1744  0.8456
+  388SOL    HW2 1177   2.226   1.232   0.979  0.1929  2.4077  0.4813
+  389SOL     OW 1178   0.010   0.643   0.236 -0.0886  0.0487 -0.1352
+  389SOL    HW1 1179   0.034   0.709   0.164  1.3484 -1.7363 -1.3268
+  389SOL    HW2 1180  -0.020   0.558   0.194 -0.2412 -0.6636  1.4032
+  390SOL     OW 1181   1.478   1.507   0.434  0.2096  0.1106 -0.4912
+  390SOL    HW1 1182   1.491   1.605   0.448  0.4708 -0.0039  0.0980
+  390SOL    HW2 1183   1.449   1.490   0.340  2.9966  0.5115 -1.4514
+  391SOL     OW 1184   1.836   1.993   1.252  0.4623  0.3045  0.0300
+  391SOL    HW1 1185   1.876   1.908   1.218  1.3842  1.0084 -0.6584
+  391SOL    HW2 1186   1.740   1.977   1.276  0.4929 -0.8091 -0.5623
+  392SOL     OW 1187   2.470   1.589   0.898  0.1611  0.2873 -0.0363
+  392SOL    HW1 1188   2.428   1.558   0.983  1.0627  0.8311  0.6073
+  392SOL    HW2 1189   2.405   1.577   0.823 -0.7950  0.2186  0.7954
+  393SOL     OW 1190   1.863   1.386   0.997 -0.4458  0.6822 -0.1595
+  393SOL    HW1 1191   1.799   1.451   1.038 -1.4321  1.0568 -2.2904
+  393SOL    HW2 1192   1.828   1.355   0.909  2.0921  0.5715 -1.1603
+  394SOL     OW 1193   2.017   0.293   1.690 -0.1104 -0.5349  0.3425
+  394SOL    HW1 1194   1.996   0.200   1.659 -0.3404  0.1150 -1.5199
+  394SOL    HW2 1195   1.939   0.353   1.670  0.7629  0.4325 -0.2004
+  395SOL     OW 1196   2.493   2.429   1.002  0.3577  0.9398  0.2841
+  395SOL    HW1 1197   2.483   2.503   0.936  0.4916 -0.0439 -0.8457
+  395SOL    HW2 1198   2.415   2.367   0.996  1.4523 -0.3846 -0.5098
+  396SOL     OW 1199   2.312   1.503   1.655  0.0709 -0.1926 -0.0066
+  396SOL    HW1 1200   2.352   1.594   1.645  1.0269 -0.5987  0.1255
+  396SOL    HW2 1201   2.372   1.446   1.711  0.7167 -1.6671 -2.1512
+  397SOL     OW 1202   0.067   0.335   1.166  0.4296  0.3345 -0.3502
+  397SOL    HW1 1203  -0.010   0.306   1.222  1.1251  0.9637  0.9202
+  397SOL    HW2 1204   0.131   0.258   1.156  1.4716  0.9507  1.6712
+  398SOL     OW 1205   0.730   0.490   0.805 -0.0308  0.0794  0.2452
+  398SOL    HW1 1206   0.717   0.403   0.852 -0.5084  1.1363  2.1006
+  398SOL    HW2 1207   0.827   0.503   0.784  0.4391  0.3813  2.5268
+  399SOL     OW 1208   1.598   1.093   1.943 -0.1468 -0.3375  0.5207
+  399SOL    HW1 1209   1.570   1.009   1.988 -2.4752  0.2390  0.1744
+  399SOL    HW2 1210   1.519   1.137   1.900  1.7836 -0.2465 -3.0973
+  400SOL     OW 1211   2.331   1.491   1.112 -0.2154 -0.1348 -0.1789
+  400SOL    HW1 1212   2.246   1.508   1.063 -0.2749  0.2618  0.0627
+  400SOL    HW2 1213   2.344   1.392   1.124 -0.9636 -0.1642  0.3609
+  401SOL     OW 1214   1.745   1.463   1.857 -0.2285 -0.4252 -0.3345
+  401SOL    HW1 1215   1.818   1.522   1.891 -1.5317  0.9146  0.1665
+  401SOL    HW2 1216   1.784   1.392   1.798  1.3915  0.7328 -0.6683
+  402SOL     OW 1217   1.992   1.988   0.486 -0.3225  0.5722 -0.3167
+  402SOL    HW1 1218   2.028   1.954   0.573  2.3310  1.0285 -1.2188
+  402SOL    HW2 1219   1.911   2.044   0.504  0.7387  1.4200  1.9562
+  403SOL     OW 1220   2.337   0.732   0.762  0.1105 -0.0373 -0.2238
+  403SOL    HW1 1221   2.298   0.777   0.842 -0.4479 -2.4332  0.8613
+  403SOL    HW2 1222   2.267   0.725   0.690 -0.2017 -0.4318  0.1195
+  404SOL     OW 1223   0.431   0.722   1.389  0.2390 -0.3989  0.2833
+  404SOL    HW1 1224   0.377   0.643   1.361  0.0561 -0.1127 -0.1726
+  404SOL    HW2 1225   0.388   0.806   1.356  1.3781 -0.2214 -0.7929
+  405SOL     OW 1226   2.276   1.199   1.510  0.0342 -0.3752 -0.2773
+  405SOL    HW1 1227   2.268   1.124   1.445 -0.9124  0.3190 -0.9698
+  405SOL    HW2 1228   2.373   1.219   1.526  0.2719 -0.7569 -1.2166
+  406SOL     OW 1229   1.999   1.330   0.637 -0.0226 -0.4134 -0.0005
+  406SOL    HW1 1230   1.958   1.281   0.715 -1.4866  0.1996 -0.3635
+  406SOL    HW2 1231   2.082   1.377   0.667 -0.4793 -0.3237  1.1698
+  407SOL     OW 1232   1.908   1.165   0.082  0.3137 -0.0610 -0.6860
+  407SOL    HW1 1233   2.005   1.150   0.061 -0.2071 -0.3502 -2.9516
+  407SOL    HW2 1234   1.878   1.252   0.044 -0.6558 -0.5834 -1.1269
+  408SOL     OW 1235   1.890   0.570   2.203 -0.4691 -0.3037 -0.3859
+  408SOL    HW1 1236   1.918   0.524   2.119  1.3706 -0.9821  0.5813
+  408SOL    HW2 1237   1.866   0.665   2.183 -1.2224 -0.7872 -1.8637
+  409SOL     OW 1238   1.439   0.103   2.499  0.3407 -0.3928 -0.4799
+  409SOL    HW1 1239   1.433   0.039   2.422 -0.5106 -0.0377 -0.7159
+  409SOL    HW2 1240   1.437   0.197   2.464  0.6342 -0.2355 -0.0698
+  410SOL     OW 1241   2.421   0.901   1.608  0.0954  0.0574 -0.1949
+  410SOL    HW1 1242   2.474   0.899   1.523 -1.0423  0.7553 -0.9310
+  410SOL    HW2 1243   2.432   0.991   1.652 -1.9725  0.8728 -1.3182
+  411SOL     OW 1244   0.073   0.539   2.109 -0.0339  0.0557  0.0441
+  411SOL    HW1 1245   0.073   0.453   2.160  0.2595 -0.5359 -0.9319
+  411SOL    HW2 1246   0.049   0.520   2.013 -3.2043  1.4938  0.5205
+  412SOL     OW 1247   0.095   2.297   1.529 -0.0835 -0.0584  0.2997
+  412SOL    HW1 1248   0.176   2.241   1.509 -0.0956  0.1428 -0.3021
+  412SOL    HW2 1249   0.043   2.312   1.445 -1.6713 -1.6240  1.0114
+  413SOL     OW 1250   0.095   0.544   1.004  0.0278 -0.3178 -0.0968
+  413SOL    HW1 1251   0.074   0.463   1.059  0.5730 -0.0386  0.5332
+  413SOL    HW2 1252   0.089   0.521   0.907 -0.9811 -0.8039  0.0825
+  414SOL     OW 1253   0.170   1.513   1.865  0.4710 -0.8086 -0.1956
+  414SOL    HW1 1254   0.167   1.545   1.770  1.7786  0.2247  0.1100
+  414SOL    HW2 1255   0.204   1.586   1.924 -1.5572 -1.0317  1.2684
+  415SOL     OW 1256   2.008   0.294   1.248  0.0818  0.4554  0.1802
+  415SOL    HW1 1257   1.962   0.247   1.173 -0.1356  1.3090 -0.2253
+  415SOL    HW2 1258   2.041   0.227   1.314  0.9522 -0.3594 -1.0691
+  416SOL     OW 1259   1.968   0.466   2.431  0.2069  0.3649  0.3835
+  416SOL    HW1 1260   2.052   0.412   2.437  1.0810  1.7219  0.4266
+  416SOL    HW2 1261   1.963   0.510   2.341 -1.4843 -1.3908 -0.3750
+  417SOL     OW 1262   2.164   1.014   0.670 -0.2775  0.0760 -0.1212
+  417SOL    HW1 1263   2.256   0.985   0.699 -0.1793 -0.8344 -1.3377
+  417SOL    HW2 1264   2.142   0.971   0.583 -1.4701  1.0909 -0.3124
+  418SOL     OW 1265   2.501   1.462   1.381 -0.1746  0.7786  0.2025
+  418SOL    HW1 1266   2.449   1.544   1.360  2.2570  2.4998  0.7581
+  418SOL    HW2 1267   2.455   1.411   1.455 -2.2482  1.0465 -0.8830
+  419SOL     OW 1268   2.052   0.206   0.949  0.4989 -0.7641  0.6986
+  419SOL    HW1 1269   2.086   0.270   0.880  1.1485 -0.0670  1.6632
+  419SOL    HW2 1270   2.114   0.127   0.954  1.2879 -0.0885  1.5712
+  420SOL     OW 1271   0.103   0.866   1.381  0.0115  0.2266 -0.0946
+  420SOL    HW1 1272   0.102   0.812   1.297 -3.0263  2.4823 -1.5455
+  420SOL    HW2 1273   0.190   0.915   1.389  0.3147 -0.0264 -1.8683
+  421SOL     OW 1274   0.090   1.295   0.358  0.2211 -0.3156 -0.1830
+  421SOL    HW1 1275   0.001   1.312   0.315  0.3608 -0.3783 -0.5045
+  421SOL    HW2 1276   0.163   1.325   0.296  0.4056  0.5652  0.4573
+  422SOL     OW 1277  -0.032   0.986   0.693  0.5803 -0.1520 -0.3482
+  422SOL    HW1 1278   0.027   1.012   0.616 -0.2006  1.4378 -0.4300
+  422SOL    HW2 1279   0.010   0.911   0.744  1.2862 -0.9651 -2.1071
+  423SOL     OW 1280   2.089   1.855   2.087  0.0901 -0.1093 -0.4474
+  423SOL    HW1 1281   2.091   1.850   1.987 -0.1330 -1.7828 -0.3752
+  423SOL    HW2 1282   2.171   1.812   2.124 -0.1724 -0.1411  0.0968
+  424SOL     OW 1283   2.272   0.844   1.022  0.7163 -0.0238 -0.2988
+  424SOL    HW1 1284   2.224   0.815   1.105 -0.9238  0.2651 -1.1282
+  424SOL    HW2 1285   2.246   0.938   1.000  1.8637  0.2192 -0.6212
+  425SOL     OW 1286   2.430   1.400   2.009  0.1826  0.3559  0.3028
+  425SOL    HW1 1287   2.456   1.354   2.094  0.9529 -0.0095 -0.1348
+  425SOL    HW2 1288   2.511   1.415   1.953 -0.5791 -1.0023 -1.1789
+  426SOL     OW 1289   2.129   0.871   2.309 -0.2345 -0.1618 -0.6512
+  426SOL    HW1 1290   2.069   0.817   2.249  0.2204  0.0776 -1.3226
+  426SOL    HW2 1291   2.148   0.818   2.392 -2.2685  0.2056  0.0816
+  427SOL     OW 1292   0.131   0.814   0.060 -0.0927 -1.1430 -0.0573
+  427SOL    HW1 1293   0.134   0.821  -0.040 -1.2619 -1.4863 -0.1306
+  427SOL    HW2 1294   0.167   0.898   0.101  0.2926 -0.9596 -0.7703
+  428SOL     OW 1295   2.196   1.933   1.833 -0.3612 -0.1229  0.7505
+  428SOL    HW1 1296   2.291   1.919   1.861 -0.8081 -2.5374  1.1521
+  428SOL    HW2 1297   2.178   2.031   1.824  2.6293  0.3040 -0.9885
+  429SOL     OW 1298   1.688   1.314   2.118 -0.3665 -0.2285  0.0033
+  429SOL    HW1 1299   1.603   1.262   2.115  0.3306 -1.3755 -0.0903
+  429SOL    HW2 1300   1.722   1.328   2.025  0.4280 -1.2239  0.1487
+  430SOL     OW 1301   2.118   2.351   2.176  0.0652 -0.2109  0.6909
+  430SOL    HW1 1302   2.101   2.265   2.128 -0.4359 -0.2222  0.8820
+  430SOL    HW2 1303   2.200   2.343   2.232  0.8097 -0.1073 -0.3754
+  431SOL     OW 1304   0.081   2.128   2.274 -0.7540  0.1656 -0.2012
+  431SOL    HW1 1305   0.087   2.040   2.227  1.1463 -0.0210  0.3396
+  431SOL    HW2 1306   0.042   2.115   2.365  2.9941 -0.7385  1.3313
+  432SOL     OW 1307   2.146   0.727   1.916  0.2181 -0.6164  0.0094
+  432SOL    HW1 1308   2.174   0.660   1.984  1.2974 -0.9396 -0.7394
+  432SOL    HW2 1309   2.053   0.707   1.885 -0.5815  0.0089  1.9545
+  433SOL     OW 1310   0.268   2.178   0.785 -0.2858  0.2748 -0.0457
+  433SOL    HW1 1311   0.225   2.239   0.719 -0.0945 -1.3407 -1.6692
+  433SOL    HW2 1312   0.349   2.137   0.744 -0.4740 -1.1507  1.0121
+  434SOL     OW 1313   0.627   0.870   1.536  0.6092 -0.5225 -0.3351
+  434SOL    HW1 1314   0.702   0.803   1.538  0.5383 -0.6699 -2.0863
+  434SOL    HW2 1315   0.542   0.823   1.514  0.0743 -0.2900  1.2511
+  435SOL     OW 1316   2.190   0.693   0.028 -0.4393 -0.4181  0.5504
+  435SOL    HW1 1317   2.122   0.658   0.092 -0.7239 -0.7978  0.0404
+  435SOL    HW2 1318   2.261   0.625   0.014 -1.3334 -1.0627 -0.9461
+  436SOL     OW 1319   2.165   2.222   0.270 -0.4350  0.3244  0.0051
+  436SOL    HW1 1320   2.178   2.129   0.302 -0.0139 -0.1491 -1.5472
+  436SOL    HW2 1321   2.198   2.286   0.340  0.8595 -0.7040  0.3439
+  437SOL     OW 1322   2.143   2.267   0.638 -0.1910 -0.3365 -0.3473
+  437SOL    HW1 1323   2.087   2.334   0.589 -0.7516  0.5792  1.5158
+  437SOL    HW2 1324   2.091   2.232   0.716  0.9173 -1.3469 -0.0650
+  438SOL     OW 1325   0.125   2.492   1.705  0.1290  0.2874 -0.0680
+  438SOL    HW1 1326   0.117   2.407   1.653 -0.1516 -0.5429  1.3276
+  438SOL    HW2 1327   0.209   2.492   1.758 -0.9129 -0.0767  1.6216
+  439SOL     OW 1328   1.938   2.105   2.123  0.2296  0.0832  0.2094
+  439SOL    HW1 1329   1.893   2.129   2.037 -2.0879 -1.9938  0.8315
+  439SOL    HW2 1330   2.002   2.030   2.108  1.2561  1.0098 -0.0751
+  440SOL     OW 1331   0.110   0.200   1.474 -0.4918  0.4471 -0.3063
+  440SOL    HW1 1332   0.154   0.284   1.505  2.6049 -0.4658 -2.2015
+  440SOL    HW2 1333   0.088   0.143   1.554 -1.4215  2.4336  0.8849
+  441SOL     OW 1334   0.052   1.289   2.236 -0.0185 -0.5311  0.0345
+  441SOL    HW1 1335   0.032   1.196   2.209 -1.0941 -0.8426  1.8429
+  441SOL    HW2 1336   0.147   1.295   2.269  0.9492 -0.3667 -2.7083
+  442SOL     OW 1337   2.158   1.078   0.028 -0.4107  0.4314 -0.2820
+  442SOL    HW1 1338   2.219   1.028   0.089 -0.4765 -0.7061 -1.1375
+  442SOL    HW2 1339   2.136   1.021  -0.052  0.3388  2.1981 -1.7861
+  443SOL     OW 1340   2.421   1.105   1.813  0.5002  0.1489  0.4114
+  443SOL    HW1 1341   2.495   1.083   1.876  0.7492  2.1407  0.8108
+  443SOL    HW2 1342   2.333   1.100   1.861  0.4709 -1.0459  0.2318
+  444SOL     OW 1343   1.702   1.532   2.258  0.5062 -0.3318  0.3520
+  444SOL    HW1 1344   1.724   1.463   2.188 -0.5266 -1.3206  0.9976
+  444SOL    HW2 1345   1.735   1.621   2.228 -0.2403 -0.6931 -1.5666
+  445SOL     OW 1346   1.759   2.094   0.561 -0.0876 -0.3769 -0.1631
+  445SOL    HW1 1347   1.721   2.033   0.631  2.0004 -2.3938 -0.7330
+  445SOL    HW2 1348   1.706   2.179   0.558 -0.4758 -0.4394  3.5520
+  446SOL     OW 1349   1.890   0.826   2.114  0.3148  0.0362 -0.1786
+  446SOL    HW1 1350   1.854   0.918   2.131 -0.4659 -0.0542 -1.2867
+  446SOL    HW2 1351   1.937   0.824   2.026  0.8203 -0.4879  0.1020
+  447SOL     OW 1352   2.223   0.253   2.163 -0.0772 -0.4444 -0.8425
+  447SOL    HW1 1353   2.189   0.186   2.097  0.4725 -1.2999 -0.2454
+  447SOL    HW2 1354   2.323   0.253   2.163 -0.0663  0.8408 -1.3190
+  448SOL     OW 1355   1.885   0.784   1.829 -0.9719  0.4788  0.5728
+  448SOL    HW1 1356   1.785   0.777   1.827 -0.8874 -0.5426 -1.0023
+  448SOL    HW2 1357   1.917   0.832   1.748 -0.1156 -0.2576  0.4619
+  449SOL     OW 1358   0.030   2.246   0.259 -0.0926  0.2974  0.1614
+  449SOL    HW1 1359   0.032   2.160   0.207  1.4456  0.1739  0.4296
+  449SOL    HW2 1360   0.005   2.227   0.354  1.2499  0.0289  0.4590
+  450SOL     OW 1361   1.452   1.862   2.099 -0.5719  0.2847  0.3376
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diff --git a/tests/data/gromacs/fe_test/dhdl.xvg b/tests/data/gromacs/fe_test/dhdl.xvg
new file mode 100644
index 0000000..f583ca0
--- /dev/null
+++ b/tests/data/gromacs/fe_test/dhdl.xvg
@@ -0,0 +1,18 @@
+# This file was created Tue Jul 25 19:07:31 2017
+# Created by:
+#                   :-) GROMACS - gmx mdrun, VERSION 5.1.4 (-:
+# 
+# Executable:   /Users/bonat/GROMACS/BUILD/bin/gmx_mpi
+# Data prefix:  /Users/bonat/GROMACS/BUILD
+# Command line:
+#   gmx_mpi mdrun -notunepme
+# gmx mdrun is part of G R O M A C S:
+#
+# Groningen Machine for Chemical Simulation
+#
+@    title "dH/d\xl\f{}"
+@    xaxis  label "Time (ps)"
+@    yaxis  label "dH/d\xl\f{} (kJ/mol [\xl\f{}]\S-1\N)"
+@TYPE xy
+@ subtitle "T = 298 (K) "
+0.0000 -99.382027
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diff --git a/tests/data/gromacs/fe_test/grompp.err b/tests/data/gromacs/fe_test/grompp.err
new file mode 100644
index 0000000..4d8187a
--- /dev/null
+++ b/tests/data/gromacs/fe_test/grompp.err
@@ -0,0 +1,85 @@
+                  :-) GROMACS - gmx grompp, VERSION 5.1.4 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov  Herman J.C. Berendsen    Par Bjelkmar   
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra   Sebastian Fritsch 
+  Gerrit Groenhof   Christoph Junghans   Anca Hamuraru    Vincent Hindriksen
+ Dimitrios Karkoulis    Peter Kasson        Jiri Kraus      Carsten Kutzner  
+    Per Larsson      Justin A. Lemkul   Magnus Lundborg   Pieter Meulenhoff 
+   Erik Marklund      Teemu Murtola       Szilard Pall       Sander Pronk   
+   Roland Schulz     Alexey Shvetsov     Michael Shirts     Alfons Sijbers  
+   Peter Tieleman    Teemu Virolainen  Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2015, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx grompp, VERSION 5.1.4
+Executable:   /Users/bonat/GROMACS/BUILD/bin/gmx_mpi
+Data prefix:  /Users/bonat/GROMACS/BUILD
+Command line:
+  gmx_mpi grompp -f ./grompp.mdp -c ./conf -p ./topol -maxwarn 10
+
+Ignoring obsolete mdp entry 'optimize_fft'
+Replacing old mdp entry 'verlet-buffer-drift' by 'verlet-buffer-tolerance'
+Replacing old mdp entry 'nstxtcout' by 'nstxout-compressed'
+Replacing old mdp entry 'xtc_precision' by 'compressed-x-precision'
+
+WARNING 1 [file ./grompp.mdp, line 343]:
+  You are using soft-core interactions while the Van der Waals interactions
+  are not decoupled (note that the sc-coul option is only active when using
+  lambda states). Although this will not lead to errors, you will need much
+  more sampling than without soft-core interactions. Consider using
+  sc-alpha=0.
+
+
+NOTE 1 [file ./grompp.mdp]:
+  The group cutoff scheme is deprecated since GROMACS 5.0 and will be
+  removed in a future release when all interaction forms are supported for
+  the verlet scheme. The verlet scheme already scales better, and it is
+  compatible with GPUs and other accelerators.
+
+
+NOTE 2 [file ./grompp.mdp]:
+  With PME there is a minor soft core effect present at the cut-off,
+  proportional to (LJsigma/rcoulomb)^6. This could have a minor effect on
+  energy conservation, but usually other effects dominate. With a common
+  sigma value of 0.34 nm the fraction of the particle-particle potential at
+  the cut-off at lambda=0.5 is around 1.5e-04, while ewald-rtol is 1.0e-05.
+
+
+NOTE 3 [file ./grompp.mdp]:
+  nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting
+  nstcomm to nstcalcenergy
+
+
+NOTE 4 [file ./grompp.mdp]:
+  The Berendsen thermostat does not generate the correct kinetic energy
+  distribution. You might want to consider using the V-rescale thermostat.
+
+Generated 165 of the 1596 non-bonded parameter combinations
+
+WARNING 2 [file topol.top, line 48]:
+  Some parameters for bonded interaction involving perturbed atoms are
+  specified explicitly in state A, but not B - copying A to B
+
+Excluding 3 bonded neighbours molecule type 'Protein'
+Excluding 2 bonded neighbours molecule type 'SOL'
+Number of degrees of freedom in T-Coupling group System is 3045.00
+Estimate for the relative computational load of the PME mesh part: 0.48
+
+There were 4 notes
+
+There were 2 warnings
+
+Thanx for Using GROMACS - Have a Nice Day
+
diff --git a/tests/data/gromacs/fe_test/grompp.mdp b/tests/data/gromacs/fe_test/grompp.mdp
new file mode 100644
index 0000000..27d0481
--- /dev/null
+++ b/tests/data/gromacs/fe_test/grompp.mdp
@@ -0,0 +1,342 @@
+;
+;	File 'mdout.mdp' was generated
+;	By user: mark (1302)
+;	On host: amd2
+;	At date: Wed Dec 19 13:43:19 2012
+;
+
+; VARIOUS PREPROCESSING OPTIONS
+; Preprocessor information: use cpp syntax.
+; e.g.: -I/home/joe/doe -I/home/mary/roe
+include                  = 
+; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
+define                   = 
+
+; RUN CONTROL PARAMETERS
+integrator               = md
+; Start time and timestep in ps
+tinit                    = 0.0
+dt                       = 0.0005
+nsteps                   = 20
+; For exact run continuation or redoing part of a run
+init_step                = 0
+; Part index is updated automatically on checkpointing (keeps files separate)
+simulation-part          = 1
+; mode for center of mass motion removal
+comm-mode                = Linear
+; number of steps for center of mass motion removal
+nstcomm                  = 1
+; group(s) for center of mass motion removal
+comm-grps                = 
+
+; LANGEVIN DYNAMICS OPTIONS
+; Friction coefficient (amu/ps) and random seed
+bd-fric                  = 0
+ld_seed                  = 975196
+
+; ENERGY MINIMIZATION OPTIONS
+; Force tolerance and initial step-size
+emtol                    = 10
+emstep                   = 0.01
+; Max number of iterations in relax-shells
+niter                    = 20
+; Step size (ps^2) for minimization of flexible constraints
+fcstep                   = 0
+; Frequency of steepest descents steps when doing CG
+nstcgsteep               = 200
+nbfgscorr                = 10
+
+; TEST PARTICLE INSERTION OPTIONS
+rtpi                     = 0.05
+
+; OUTPUT CONTROL OPTIONS
+; Output frequency for coords (x), velocities (v) and forces (f)
+nstxout                  = 20
+nstvout                  = 20
+nstfout                  = 20
+; Output frequency for energies to log file and energy file
+nstlog                   = 4
+nstcalcenergy            = 5
+nstenergy                = 5
+; Output frequency and precision for .xtc file
+nstxtcout                = 0
+xtc_precision            = 200
+; This selects the subset of atoms for the .xtc file. You can
+; select multiple groups. By default all atoms will be written.
+xtc-grps                 = 
+; Selection of energy groups
+energygrps               = protein
+
+; NEIGHBORSEARCHING PARAMETERS
+; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
+cutoff-scheme            = Group
+; nblist update frequency
+nstlist                  = 5
+; ns algorithm (simple or grid)
+ns_type                  = grid
+; Periodic boundary conditions: xyz, no, xy
+pbc                      = xyz
+periodic-molecules       = no
+; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
+; a value of -1 means: use rlist
+verlet-buffer-drift      = 0.005
+; nblist cut-off        
+rlist                    = 0.9
+; long-range cut-off for switched potentials
+rlistlong                = -1
+nstcalclr                = -1
+
+; OPTIONS FOR ELECTROSTATICS AND VDW
+; Method for doing electrostatics
+coulomb_type             = pme
+coulomb-modifier         = Potential-shift-Verlet
+rcoulomb_switch          = 0
+rcoulomb                 = 0.9
+; Relative dielectric constant for the medium and the reaction field
+epsilon_r                = 1.0
+epsilon_rf               = 1
+; Method for doing Van der Waals
+vdw_type                 = Cut-off
+vdw-modifier             = Potential-shift-Verlet
+; cut-off lengths       
+rvdw_switch              = 0
+rvdw                     = 1.2
+; Apply long range dispersion corrections for Energy and Pressure
+dispcorr                 = enerpres
+; Extension of the potential lookup tables beyond the cut-off
+table-extension          = 1
+; Seperate tables between energy group pairs
+energygrp-table          = 
+; Spacing for the PME/PPPM FFT grid
+fourierspacing           = 0.12
+; FFT grid size, when a value is 0 fourierspacing will be used
+fourier_nx               = 20
+fourier_ny               = 20
+fourier_nz               = 20
+; EWALD/PME/PPPM parameters
+pme_order                = 4
+ewald_rtol               = 1e-05
+ewald_geometry           = 3d
+epsilon_surface          = 0
+optimize_fft             = no
+
+; IMPLICIT SOLVENT ALGORITHM
+implicit_solvent         = No
+
+; GENERALIZED BORN ELECTROSTATICS
+; Algorithm for calculating Born radii
+gb_algorithm             = Still
+; Frequency of calculating the Born radii inside rlist
+nstgbradii               = 1
+; Cutoff for Born radii calculation; the contribution from atoms
+; between rlist and rgbradii is updated every nstlist steps
+rgbradii                 = 2
+; Dielectric coefficient of the implicit solvent
+gb-epsilon-solvent       = 80
+; Salt concentration in M for Generalized Born models
+gb_saltconc              = 0
+; Scaling factors used in the OBC GB model. Default values are OBC(II)
+gb-obc-alpha             = 1
+gb-obc-beta              = 0.8
+gb-obc-gamma             = 4.85
+gb-dielectric-offset     = 0.009
+sa-algorithm             = Ace-approximation
+; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
+; The value -1 will set default value for Still/HCT/OBC GB-models.
+sa-surface-tension       = -1
+
+; OPTIONS FOR WEAK COUPLING ALGORITHMS
+; Temperature coupling  
+tcoupl                   = Berendsen
+nsttcouple               = -1
+nh-chain-length          = 10
+print-nose-hoover-chain-variables = no
+; Groups to couple separately
+tc-grps                  = system
+; Time constant (ps) and reference temperature (K)
+tau_t                    = 0.5
+ref_t                    = 298
+; pressure coupling     
+Pcoupl                   = Berendsen
+Pcoupltype               = Isotropic
+nstpcouple               = -1
+; Time constant (ps), compressibility (1/bar) and reference P (bar)
+tau_p                    = 1.0
+compressibility          = 4.6e-5
+ref_p                    = 1
+; Scaling of reference coordinates, No, All or COM
+refcoord-scaling         = No
+
+; OPTIONS FOR QMMM calculations
+QMMM                     = no
+; Groups treated Quantum Mechanically
+QMMM-grps                = 
+; QM method             
+QMmethod                 = 
+; QMMM scheme           
+QMMMscheme               = normal
+; QM basisset           
+QMbasis                  = 
+; QM charge             
+QMcharge                 = 
+; QM multiplicity       
+QMmult                   = 
+; Surface Hopping       
+SH                       = 
+; CAS space options     
+CASorbitals              = 
+CASelectrons             = 
+SAon                     = 
+SAoff                    = 
+SAsteps                  = 
+; Scale factor for MM charges
+MMChargeScaleFactor      = 1
+; Optimization of QM subsystem
+bOPT                     = 
+bTS                      = 
+
+; SIMULATED ANNEALING  
+; Type of annealing for each temperature group (no/single/periodic)
+annealing                = 
+; Number of time points to use for specifying annealing in each group
+annealing-npoints        = 
+; List of times at the annealing points for each group
+annealing-time           = 
+; Temp. at each annealing point, for each group.
+annealing-temp           = 
+
+; GENERATE VELOCITIES FOR STARTUP RUN
+gen_vel                  = no
+gen_temp                 = 298
+gen_seed                 = 171533
+
+; OPTIONS FOR BONDS    
+constraints              = none
+; Type of constraint algorithm
+constraint-algorithm     = Lincs
+; Do not constrain the start configuration
+continuation             = no
+; Use successive overrelaxation to reduce the number of shake iterations
+Shake-SOR                = no
+; Relative tolerance of shake
+shake-tol                = 1e-04
+; Highest order in the expansion of the constraint coupling matrix
+lincs-order              = 4
+; Number of iterations in the final step of LINCS. 1 is fine for
+; normal simulations, but use 2 to conserve energy in NVE runs.
+; For energy minimization with constraints it should be 4 to 8.
+lincs-iter               = 1
+; Lincs will write a warning to the stderr if in one step a bond
+; rotates over more degrees than
+lincs-warnangle          = 30
+; Convert harmonic bonds to morse potentials
+morse                    = no
+
+; ENERGY GROUP EXCLUSIONS
+; Pairs of energy groups for which all non-bonded interactions are excluded
+energygrp-excl           = 
+
+; WALLS                
+; Number of walls, type, atom types, densities and box-z scale factor for Ewald
+nwall                    = 0
+wall-type                = 9-3
+wall-r-linpot            = -1
+wall-atomtype            = 
+wall-density             = 
+wall-ewald-zfac          = 3
+
+; COM PULLING          
+; Pull type: no, umbrella, constraint or constant-force
+pull                     = no
+
+; ENFORCED ROTATION    
+; Enforced rotation: No or Yes
+rotation                 = no
+
+; NMR refinement stuff 
+; Distance restraints type: No, Simple or Ensemble
+disre                    = No
+; Force weighting of pairs in one distance restraint: Conservative or Equal
+disre-weighting          = Conservative
+; Use sqrt of the time averaged times the instantaneous violation
+disre-mixed              = no
+disre-fc                 = 200
+disre-tau                = 0
+; Output frequency for pair distances to energy file
+nstdisreout              = 20
+; Orientation restraints: No or Yes
+orire                    = no
+; Orientation restraints force constant and tau for time averaging
+orire-fc                 = 0
+orire-tau                = 0
+orire-fitgrp             = 
+; Output frequency for trace(SD) and S to energy file
+nstorireout              = 20
+
+; Free energy variables
+free-energy              = yes
+couple-moltype           = 
+couple-lambda0           = vdw-q
+couple-lambda1           = vdw-q
+couple-intramol          = no
+init_lambda              = 0
+delta-lambda             = 0.05
+nstdhdl                  = 100
+fep-lambdas              = 
+mass-lambdas             = 
+coul-lambdas             = 
+vdw-lambdas              = 
+bonded-lambdas           = 
+restraint-lambdas        = 
+temperature-lambdas      = 
+calc-lambda-neighbors    = 0
+init-lambda-weights      = 
+dhdl-print-energy        = no
+sc_alpha                 = 0.6
+sc_power                 = 1
+sc-r-power               = 6
+sc_sigma                 = 0.28
+sc-coul                  = no
+separate-dhdl-file       = yes
+dhdl-derivatives         = yes
+dh_hist_size             = 0
+dh_hist_spacing          = 0.1
+
+; Non-equilibrium MD stuff
+acc-grps                 = 
+accelerate               = 
+freezegrps               = 
+freezedim                = 
+cos-acceleration         = 0
+deform                   = 
+
+; simulated tempering variables
+simulated-tempering      = no
+simulated-tempering-scaling = geometric
+sim-temp-low             = 300
+sim-temp-high            = 300
+
+; Electric fields      
+; Format is number of terms (int) and for all terms an amplitude (real)
+; and a phase angle (real)
+E-x                      = 
+E-xt                     = 
+E-y                      = 
+E-yt                     = 
+E-z                      = 
+E-zt                     = 
+
+; AdResS parameters    
+adress                   = no
+
+; User defined thingies
+user1-grps               = 
+user2-grps               = 
+userint1                 = 0
+userint2                 = 0
+userint3                 = 0
+userint4                 = 0
+userreal1                = 0
+userreal2                = 0
+userreal3                = 0
+userreal4                = 0
diff --git a/tests/data/gromacs/fe_test/grompp.out b/tests/data/gromacs/fe_test/grompp.out
new file mode 100644
index 0000000..92943dc
--- /dev/null
+++ b/tests/data/gromacs/fe_test/grompp.out
@@ -0,0 +1,8 @@
+Analysing residue names:
+There are:     1    Protein residues
+There are:   500      Water residues
+Analysing Protein...
+Largest charge group radii for Van der Waals: 0.180, 0.165 nm
+Largest charge group radii for Coulomb:       0.180, 0.174 nm
+Using a fourier grid of 20x20x20, spacing 0.123 0.123 0.123
+This run will generate roughly 0 Mb of data
diff --git a/tests/data/gromacs/fe_test/mdout.mdp b/tests/data/gromacs/fe_test/mdout.mdp
new file mode 100644
index 0000000..226ca3d
--- /dev/null
+++ b/tests/data/gromacs/fe_test/mdout.mdp
@@ -0,0 +1,355 @@
+;
+;	File 'mdout.mdp' was generated
+;	By user: bonat (501)
+;	On host: iMacBerk.local
+;	At date: Tue Jul 25 19:07:30 2017
+
+;
+
+; VARIOUS PREPROCESSING OPTIONS
+; Preprocessor information: use cpp syntax.
+; e.g.: -I/home/joe/doe -I/home/mary/roe
+include                  = 
+; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
+define                   = 
+
+; RUN CONTROL PARAMETERS
+integrator               = md
+; Start time and timestep in ps
+tinit                    = 0.0
+dt                       = 0.0005
+nsteps                   = 20
+; For exact run continuation or redoing part of a run
+init_step                = 0
+; Part index is updated automatically on checkpointing (keeps files separate)
+simulation-part          = 1
+; mode for center of mass motion removal
+comm-mode                = Linear
+; number of steps for center of mass motion removal
+nstcomm                  = 1
+; group(s) for center of mass motion removal
+comm-grps                = 
+
+; LANGEVIN DYNAMICS OPTIONS
+; Friction coefficient (amu/ps) and random seed
+bd-fric                  = 0
+ld_seed                  = 975196
+
+; ENERGY MINIMIZATION OPTIONS
+; Force tolerance and initial step-size
+emtol                    = 10
+emstep                   = 0.01
+; Max number of iterations in relax-shells
+niter                    = 20
+; Step size (ps^2) for minimization of flexible constraints
+fcstep                   = 0
+; Frequency of steepest descents steps when doing CG
+nstcgsteep               = 200
+nbfgscorr                = 10
+
+; TEST PARTICLE INSERTION OPTIONS
+rtpi                     = 0.05
+
+; OUTPUT CONTROL OPTIONS
+; Output frequency for coords (x), velocities (v) and forces (f)
+nstxout                  = 20
+nstvout                  = 20
+nstfout                  = 20
+; Output frequency for energies to log file and energy file
+nstlog                   = 4
+nstcalcenergy            = 5
+nstenergy                = 5
+; Output frequency and precision for .xtc file
+nstxout-compressed       = 0
+compressed-x-precision   = 200
+; This selects the subset of atoms for the compressed
+; trajectory file. You can select multiple groups. By
+; default, all atoms will be written.
+compressed-x-grps        = 
+; Selection of energy groups
+energygrps               = protein
+
+; NEIGHBORSEARCHING PARAMETERS
+; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+cutoff-scheme            = Group
+; nblist update frequency
+nstlist                  = 5
+; ns algorithm (simple or grid)
+ns_type                  = grid
+; Periodic boundary conditions: xyz, no, xy
+pbc                      = xyz
+periodic-molecules       = no
+; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
+; a value of -1 means: use rlist
+verlet-buffer-tolerance  = 0.005
+; nblist cut-off        
+rlist                    = 0.9
+; long-range cut-off for switched potentials
+rlistlong                = -1
+nstcalclr                = -1
+
+; OPTIONS FOR ELECTROSTATICS AND VDW
+; Method for doing electrostatics
+coulomb_type             = pme
+coulomb-modifier         = Potential-shift-Verlet
+rcoulomb_switch          = 0
+rcoulomb                 = 0.9
+; Relative dielectric constant for the medium and the reaction field
+epsilon_r                = 1.0
+epsilon_rf               = 1
+; Method for doing Van der Waals
+vdw_type                 = Cut-off
+vdw-modifier             = Potential-shift-Verlet
+; cut-off lengths       
+rvdw_switch              = 0
+rvdw                     = 1.2
+; Apply long range dispersion corrections for Energy and Pressure
+dispcorr                 = enerpres
+; Extension of the potential lookup tables beyond the cut-off
+table-extension          = 1
+; Separate tables between energy group pairs
+energygrp-table          = 
+; Spacing for the PME/PPPM FFT grid
+fourierspacing           = 0.12
+; FFT grid size, when a value is 0 fourierspacing will be used
+fourier_nx               = 20
+fourier_ny               = 20
+fourier_nz               = 20
+; EWALD/PME/PPPM parameters
+pme_order                = 4
+ewald_rtol               = 1e-05
+ewald-rtol-lj            = 0.001
+lj-pme-comb-rule         = Geometric
+ewald_geometry           = 3d
+epsilon_surface          = 0
+
+; IMPLICIT SOLVENT ALGORITHM
+implicit_solvent         = No
+
+; GENERALIZED BORN ELECTROSTATICS
+; Algorithm for calculating Born radii
+gb_algorithm             = Still
+; Frequency of calculating the Born radii inside rlist
+nstgbradii               = 1
+; Cutoff for Born radii calculation; the contribution from atoms
+; between rlist and rgbradii is updated every nstlist steps
+rgbradii                 = 2
+; Dielectric coefficient of the implicit solvent
+gb-epsilon-solvent       = 80
+; Salt concentration in M for Generalized Born models
+gb_saltconc              = 0
+; Scaling factors used in the OBC GB model. Default values are OBC(II)
+gb-obc-alpha             = 1
+gb-obc-beta              = 0.8
+gb-obc-gamma             = 4.85
+gb-dielectric-offset     = 0.009
+sa-algorithm             = Ace-approximation
+; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
+; The value -1 will set default value for Still/HCT/OBC GB-models.
+sa-surface-tension       = -1
+
+; OPTIONS FOR WEAK COUPLING ALGORITHMS
+; Temperature coupling  
+tcoupl                   = Berendsen
+nsttcouple               = -1
+nh-chain-length          = 10
+print-nose-hoover-chain-variables = no
+; Groups to couple separately
+tc-grps                  = system
+; Time constant (ps) and reference temperature (K)
+tau_t                    = 0.5
+ref_t                    = 298
+; pressure coupling     
+Pcoupl                   = Berendsen
+Pcoupltype               = Isotropic
+nstpcouple               = -1
+; Time constant (ps), compressibility (1/bar) and reference P (bar)
+tau_p                    = 1.0
+compressibility          = 4.6e-5
+ref_p                    = 1
+; Scaling of reference coordinates, No, All or COM
+refcoord-scaling         = No
+
+; OPTIONS FOR QMMM calculations
+QMMM                     = no
+; Groups treated Quantum Mechanically
+QMMM-grps                = 
+; QM method             
+QMmethod                 = 
+; QMMM scheme           
+QMMMscheme               = normal
+; QM basisset           
+QMbasis                  = 
+; QM charge             
+QMcharge                 = 
+; QM multiplicity       
+QMmult                   = 
+; Surface Hopping       
+SH                       = 
+; CAS space options     
+CASorbitals              = 
+CASelectrons             = 
+SAon                     = 
+SAoff                    = 
+SAsteps                  = 
+; Scale factor for MM charges
+MMChargeScaleFactor      = 1
+; Optimization of QM subsystem
+bOPT                     = 
+bTS                      = 
+
+; SIMULATED ANNEALING  
+; Type of annealing for each temperature group (no/single/periodic)
+annealing                = 
+; Number of time points to use for specifying annealing in each group
+annealing-npoints        = 
+; List of times at the annealing points for each group
+annealing-time           = 
+; Temp. at each annealing point, for each group.
+annealing-temp           = 
+
+; GENERATE VELOCITIES FOR STARTUP RUN
+gen_vel                  = no
+gen_temp                 = 298
+gen_seed                 = 171533
+
+; OPTIONS FOR BONDS    
+constraints              = none
+; Type of constraint algorithm
+constraint-algorithm     = Lincs
+; Do not constrain the start configuration
+continuation             = no
+; Use successive overrelaxation to reduce the number of shake iterations
+Shake-SOR                = no
+; Relative tolerance of shake
+shake-tol                = 1e-04
+; Highest order in the expansion of the constraint coupling matrix
+lincs-order              = 4
+; Number of iterations in the final step of LINCS. 1 is fine for
+; normal simulations, but use 2 to conserve energy in NVE runs.
+; For energy minimization with constraints it should be 4 to 8.
+lincs-iter               = 1
+; Lincs will write a warning to the stderr if in one step a bond
+; rotates over more degrees than
+lincs-warnangle          = 30
+; Convert harmonic bonds to morse potentials
+morse                    = no
+
+; ENERGY GROUP EXCLUSIONS
+; Pairs of energy groups for which all non-bonded interactions are excluded
+energygrp-excl           = 
+
+; WALLS                
+; Number of walls, type, atom types, densities and box-z scale factor for Ewald
+nwall                    = 0
+wall-type                = 9-3
+wall-r-linpot            = -1
+wall-atomtype            = 
+wall-density             = 
+wall-ewald-zfac          = 3
+
+; COM PULLING          
+pull                     = no
+
+; ENFORCED ROTATION    
+; Enforced rotation: No or Yes
+rotation                 = no
+
+; Group to display and/or manipulate in interactive MD session
+IMD-group                = 
+
+; NMR refinement stuff 
+; Distance restraints type: No, Simple or Ensemble
+disre                    = No
+; Force weighting of pairs in one distance restraint: Conservative or Equal
+disre-weighting          = Conservative
+; Use sqrt of the time averaged times the instantaneous violation
+disre-mixed              = no
+disre-fc                 = 200
+disre-tau                = 0
+; Output frequency for pair distances to energy file
+nstdisreout              = 20
+; Orientation restraints: No or Yes
+orire                    = no
+; Orientation restraints force constant and tau for time averaging
+orire-fc                 = 0
+orire-tau                = 0
+orire-fitgrp             = 
+; Output frequency for trace(SD) and S to energy file
+nstorireout              = 20
+
+; Free energy variables
+free-energy              = yes
+couple-moltype           = 
+couple-lambda0           = vdw-q
+couple-lambda1           = vdw-q
+couple-intramol          = no
+init_lambda              = 0
+init-lambda-state        = -1
+delta-lambda             = 0.05
+nstdhdl                  = 100
+fep-lambdas              = 
+mass-lambdas             = 
+coul-lambdas             = 
+vdw-lambdas              = 
+bonded-lambdas           = 
+restraint-lambdas        = 
+temperature-lambdas      = 
+calc-lambda-neighbors    = 0
+init-lambda-weights      = 
+dhdl-print-energy        = no
+sc_alpha                 = 0.6
+sc_power                 = 1
+sc-r-power               = 6
+sc_sigma                 = 0.28
+sc-coul                  = no
+separate-dhdl-file       = yes
+dhdl-derivatives         = yes
+dh_hist_size             = 0
+dh_hist_spacing          = 0.1
+
+; Non-equilibrium MD stuff
+acc-grps                 = 
+accelerate               = 
+freezegrps               = 
+freezedim                = 
+cos-acceleration         = 0
+deform                   = 
+
+; simulated tempering variables
+simulated-tempering      = no
+simulated-tempering-scaling = geometric
+sim-temp-low             = 300
+sim-temp-high            = 300
+
+; Electric fields      
+; Format is number of terms (int) and for all terms an amplitude (real)
+; and a phase angle (real)
+E-x                      = 
+; Time dependent (pulsed) electric field. Format is omega, time for pulse
+; peak, and sigma (width) for pulse. Sigma = 0 removes pulse, leaving
+; the field to be a cosine function.
+E-xt                     = 
+E-y                      = 
+E-yt                     = 
+E-z                      = 
+E-zt                     = 
+
+; Ion/water position swapping for computational electrophysiology setups
+; Swap positions along direction: no, X, Y, Z
+swapcoords               = no
+
+; AdResS parameters    
+adress                   = no
+
+; User defined thingies
+user1-grps               = 
+user2-grps               = 
+userint1                 = 0
+userint2                 = 0
+userint3                 = 0
+userint4                 = 0
+userreal1                = 0
+userreal2                = 0
+userreal3                = 0
+userreal4                = 0
diff --git a/tests/data/gromacs/fe_test/mdrun.out b/tests/data/gromacs/fe_test/mdrun.out
new file mode 100644
index 0000000..6e51ba2
--- /dev/null
+++ b/tests/data/gromacs/fe_test/mdrun.out
@@ -0,0 +1,70 @@
+                   :-) GROMACS - gmx mdrun, VERSION 5.1.4 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov  Herman J.C. Berendsen    Par Bjelkmar   
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra   Sebastian Fritsch 
+  Gerrit Groenhof   Christoph Junghans   Anca Hamuraru    Vincent Hindriksen
+ Dimitrios Karkoulis    Peter Kasson        Jiri Kraus      Carsten Kutzner  
+    Per Larsson      Justin A. Lemkul   Magnus Lundborg   Pieter Meulenhoff 
+   Erik Marklund      Teemu Murtola       Szilard Pall       Sander Pronk   
+   Roland Schulz     Alexey Shvetsov     Michael Shirts     Alfons Sijbers  
+   Peter Tieleman    Teemu Virolainen  Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2015, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, VERSION 5.1.4
+Executable:   /Users/bonat/GROMACS/BUILD/bin/gmx_mpi
+Data prefix:  /Users/bonat/GROMACS/BUILD
+Command line:
+  gmx_mpi mdrun -notunepme
+
+
+Running on 1 node with total 4 logical cores
+Hardware detected on host iMacBerk.local (the node of MPI rank 0):
+  CPU info:
+    Vendor: GenuineIntel
+    Brand:  Intel(R) Core(TM) i5-6500 CPU @ 3.20GHz
+    SIMD instructions most likely to fit this hardware: AVX2_256
+    SIMD instructions selected at GROMACS compile time: AVX2_256
+
+Reading file topol.tpr, VERSION 5.1.4 (single precision)
+Using 2 MPI processes
+
+
+NOTE: This file uses the deprecated 'group' cutoff_scheme. This will be
+removed in a future release when 'verlet' supports all interaction forms.
+
+starting mdrun 'tryptophane in water'
+20 steps,      0.0 ps.
+
+NOTE: the minimum cell size is smaller than 1.05 times the cell size limit, will not turn on dynamic load balancing
+
+
+Writing final coordinates.
+
+ Average load imbalance: 23.5 %
+ Part of the total run time spent waiting due to load imbalance: 3.6 %
+
+
+NOTE: 8 % of the run time was spent communicating energies,
+      you might want to use the -gcom option of mdrun
+
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        0.093        0.047      200.0
+                 (ns/day)    (hour/ns)
+Performance:       19.428        1.235
+
+Thanx for Using GROMACS - Have a Nice Day
+
diff --git a/tests/data/gromacs/fe_test/reference_d.edr b/tests/data/gromacs/fe_test/reference_d.edr
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diff --git a/tests/data/gromacs/fe_test/reference_d.warn b/tests/data/gromacs/fe_test/reference_d.warn
new file mode 100644
index 0000000..4632bf9
--- /dev/null
+++ b/tests/data/gromacs/fe_test/reference_d.warn
@@ -0,0 +1,11 @@
+WARNING 1 [file ./grompp.mdp, line 343]:
+  You are using soft-core interactions while the Van der Waals interactions
+  are not decoupled (note that the sc-coul option is only active when using
+  lambda states). Although this will not lead to errors, you will need much
+  more sampling than without soft-core interactions. Consider using
+  sc-alpha=0.
+
+WARNING 2 [file topol.top, line 48]:
+  Some parameters for bonded interaction involving perturbed atoms are
+  specified explicitly in state A, but not B - copying A to B
+
diff --git a/tests/data/gromacs/fe_test/reference_s.edr b/tests/data/gromacs/fe_test/reference_s.edr
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diff --git a/tests/data/gromacs/fe_test/reference_s.warn b/tests/data/gromacs/fe_test/reference_s.warn
new file mode 100644
index 0000000..4632bf9
--- /dev/null
+++ b/tests/data/gromacs/fe_test/reference_s.warn
@@ -0,0 +1,11 @@
+WARNING 1 [file ./grompp.mdp, line 343]:
+  You are using soft-core interactions while the Van der Waals interactions
+  are not decoupled (note that the sc-coul option is only active when using
+  lambda states). Although this will not lead to errors, you will need much
+  more sampling than without soft-core interactions. Consider using
+  sc-alpha=0.
+
+WARNING 2 [file topol.top, line 48]:
+  Some parameters for bonded interaction involving perturbed atoms are
+  specified explicitly in state A, but not B - copying A to B
+
diff --git a/tests/data/gromacs/fe_test/state.cpt b/tests/data/gromacs/fe_test/state.cpt
new file mode 100644
index 0000000000000000000000000000000000000000..1b633ae2479afa0ff5bc39d3c377e8f20f0cf415
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HcmV?d00001

diff --git a/tests/data/gromacs/fe_test/topol.top b/tests/data/gromacs/fe_test/topol.top
new file mode 100644
index 0000000..7036d92
--- /dev/null
+++ b/tests/data/gromacs/fe_test/topol.top
@@ -0,0 +1,145 @@
+;
+;  File 'res.top'   was generated
+;	By user: hessb (2102)
+;	On host: pckr59
+;	At date: Wed Sep 14 17:33:28 2005
+;
+;	This is your topology file
+;	tryptophane in water
+;
+; Include forcefield parameters
+#include "gromos53a6.ff/forcefield.itp"
+
+[ bondtypes ]
+ DUM  DUM   2   0.0  0.0
+
+[ dihedraltypes ]
+ CH3  C     2   gi_1
+ DUM  DUM   2   0.0  0.0
+
+[ moleculetype ]
+; Name            nrexcl
+Protein             3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+     1        CH3      1    TRP     CB      1      0 15.035    DUM      0 15.035
+     2          C      1    TRP     CG      2  -0.21 12.011    DUM      0 12.011
+     3          C      1    TRP    CD1      2  -0.14 12.011    DUM      0 12.011
+     4         HC      1    TRP    HD1      2   0.14  1.008    DUM      0  1.008
+     5          C      1    TRP    CD2      2      0 12.011    DUM      0 12.011
+     6         NR      1    TRP    NE1      2   -0.1 14.0067    DUM      0 14.0067
+     7          H      1    TRP    HE1      2   0.31  1.008    DUM      0  1.008
+     8          C      1    TRP    CE2      2      0 12.011    DUM      0 12.011
+     9          C      1    TRP    CE3      3  -0.14 12.011    DUM      0 12.011
+    10         HC      1    TRP    HE3      3   0.14  1.008    DUM      0  1.008
+    11          C      1    TRP    CZ2      4  -0.14 12.011    DUM      0 12.011
+    12         HC      1    TRP    HZ2      4   0.14  1.008    DUM      0  1.008
+    13          C      1    TRP    CZ3      5  -0.14 12.011    DUM      0 12.011
+    14         HC      1    TRP    HZ3      5   0.14  1.008    DUM      0  1.008
+    15          C      1    TRP    CH2      6  -0.14 12.011    DUM      0 12.011
+    16         HC      1    TRP    HH2      6   0.14  1.008    DUM      0  1.008
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+#ifdef GENERATE_ERROR
+    1     2     2    ;gb_27    ;gb_27
+#else
+    1     2     2    gb_27    ;gb_27
+#endif
+    2     3     2    gb_10    ;gb_10
+    2     5     2    gb_16    gb_16
+    3     4     2     gb_3     gb_3
+    3     6     2    gb_10    gb_10
+    5     8     2    gb_16    gb_16
+    5     9     2    gb_16    gb_16
+    6     7     2     gb_2     gb_2
+    6     8     2    gb_10    gb_10
+    8    11     2    gb_16    gb_16
+    9    10     2     gb_3     gb_3
+    9    13     2    gb_16    gb_16
+   11    12     2     gb_3     gb_3
+   11    15     2    gb_16    gb_16
+   13    14     2     gb_3     gb_3
+   13    15     2    gb_16    gb_16
+   15    16     2     gb_3     gb_3
+
+[ angles ]
+;  ai    aj    ak funct            c0            c1            c2            c3
+    1     2     3     2    ga_37    ga_37
+    1     2     5     2    ga_37    ga_37
+    3     2     5     2     ga_7     ga_7
+    2     3     4     2    ga_36    ga_36
+    2     3     6     2     ga_7     ga_7
+    4     3     6     2    ga_36    ga_36
+    2     5     8     2     ga_7     ga_7
+    2     5     9     2    ga_39    ga_39
+    8     5     9     2    ga_27    ga_27
+    3     6     7     2    ga_36    ga_36
+    3     6     8     2     ga_7     ga_7
+    7     6     8     2    ga_36    ga_36
+    5     8     6     2     ga_7     ga_7
+    5     8    11     2    ga_27    ga_27
+    6     8    11     2    ga_39    ga_39
+    5     9    10     2    ga_25    ga_25
+    5     9    13     2    ga_27    ga_27
+   10     9    13     2    ga_25    ga_25
+    8    11    12     2    ga_25    ga_25
+    8    11    15     2    ga_27    ga_27
+   12    11    15     2    ga_25    ga_25
+    9    13    14     2    ga_25    ga_25
+    9    13    15     2    ga_27    ga_27
+   14    13    15     2    ga_25    ga_25
+   11    15    13     2    ga_27    ga_27
+   11    15    16     2    ga_25    ga_25
+   13    15    16     2    ga_25    ga_25
+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    1     5     3     2     2     gi_1  0 0
+    2     9     8     5     2     gi_1     gi_1
+    2     5     8     6     2     gi_1     gi_1
+    2     3     6     8     2     gi_1     gi_1
+    3     2     6     4     2     gi_1     gi_1
+    3     6     8     5     2     gi_1     gi_1
+    3     2     5     8     2     gi_1     gi_1
+    5     2     3     6     2     gi_1     gi_1
+    5     8    11    15     2     gi_1     gi_1
+    5     9    13    15     2     gi_1     gi_1
+    6     3     8     7     2     gi_1     gi_1
+    6    11     5     8     2     gi_1     gi_1
+    8     5     9    13     2     gi_1     gi_1
+    8    11    15    13     2     gi_1     gi_1
+    9     5    13    10     2     gi_1     gi_1
+    9     5     8    11     2     gi_1     gi_1
+    9    13    15    11     2     gi_1     gi_1
+   11     8    15    12     2     gi_1     gi_1
+   13     9    15    14     2     gi_1     gi_1
+   15    11    13    16     2     gi_1     gi_1
+
+; Include Position restraint file
+#ifdef POSRES
+#include "posre.itp"
+#endif
+
+; Include water topology
+#include "gromos53a6.ff/spce.itp"
+
+#ifdef POSRES_WATER
+; Position restraint for each water oxygen
+[ position_restraints ]
+;  i funct       fcx        fcy        fcz
+   1    1       1000       1000       1000
+#endif
+
+; Include generic topology for ions
+#include "gromos53a6.ff/ions.itp"
+
+[ system ]
+; Name
+tryptophane in water
+
+[ molecules ]
+; Compound        #mols
+Protein             1
+SOL               500
diff --git a/tests/data/gromacs/fe_test/topol.tpr b/tests/data/gromacs/fe_test/topol.tpr
new file mode 100644
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diff --git a/tests/data/gromacs/protein_small_nowater/confout.gro b/tests/data/gromacs/protein_small_nowater/confout.gro
new file mode 100644
index 0000000..1bffaaa
--- /dev/null
+++ b/tests/data/gromacs/protein_small_nowater/confout.gro
@@ -0,0 +1,117 @@
+Protein no water
+  114
+    1ACE   HH31    1   2.665   2.539   0.596  1.2099  0.4122 -0.1315
+    1ACE    CH3    2   2.623   2.535   0.697  0.3001 -0.1764 -0.5202
+    1ACE   HH32    3   2.613   2.431   0.725  0.4767 -0.2448 -0.7075
+    1ACE   HH33    4   2.522   2.576   0.697 -0.1460 -1.2057 -1.8324
+    1ACE      C    5   2.714   2.605   0.794  0.8405  0.9394  0.0452
+    1ACE      O    6   2.833   2.615   0.764  0.1065 -0.0701  0.7482
+    2SER      N    7   2.660   2.655   0.906  0.3989  0.6399  0.3114
+    2SER      H    8   2.559   2.644   0.910  0.0609  2.8593 -0.3925
+    2SER     CA    9   2.708   2.761   0.993  0.6158  1.0447  0.1654
+    2SER     HA   10   2.787   2.811   0.937  2.2755 -1.3023  0.2669
+    2SER     CB   11   2.593   2.859   1.017  0.8879  0.6237 -0.3421
+    2SER    HB1   12   2.613   2.929   1.098  1.5687  1.1168 -0.9256
+    2SER    HB2   13   2.504   2.801   1.040  1.7290  0.3758  2.7116
+    2SER     OG   14   2.564   2.930   0.899 -0.2106 -0.2053  0.0679
+    2SER     HG   15   2.537   3.020   0.918  0.4329  0.3718 -1.5386
+    2SER      C   16   2.776   2.719   1.119 -0.6479  0.1710  0.1561
+    2SER      O   17   2.757   2.775   1.228  0.4353  0.2847 -0.6706
+    3SER      N   18   2.854   2.611   1.105  0.0662 -0.5460 -0.1142
+    3SER      H   19   2.834   2.556   1.022 -1.7722  0.1941 -0.2007
+    3SER     CA   20   2.958   2.553   1.191  0.9155 -0.1934 -0.1846
+    3SER     HA   21   2.914   2.502   1.277  2.4854 -1.9255 -0.3578
+    3SER     CB   22   3.041   2.454   1.113  0.1174 -0.0146  0.2479
+    3SER    HB1   23   3.132   2.424   1.163  1.3235  1.5750 -0.8961
+    3SER    HB2   24   3.066   2.489   1.013 -0.7673 -1.9158 -0.7085
+    3SER     OG   25   2.958   2.343   1.095  0.3351 -1.4787  0.3586
+    3SER     HG   26   2.917   2.323   1.179 -1.5600  0.6617  0.0537
+    3SER      C   27   3.061   2.647   1.249 -0.4738 -0.0972 -0.7303
+    3SER      O   28   3.137   2.596   1.324  0.5634 -0.2588 -0.6145
+    4PHE      N   29   3.052   2.781   1.233 -0.4006 -0.1604  0.0127
+    4PHE      H   30   2.971   2.811   1.180  0.3302 -0.1290 -1.1027
+    4PHE     CA   31   3.114   2.884   1.319 -0.4972 -0.0419 -0.7674
+    4PHE     HA   32   3.211   2.845   1.353  0.0304  0.8740 -1.2041
+    4PHE     CB   33   3.140   3.011   1.236 -0.0412  0.4390  0.4128
+    4PHE    HB1   34   3.194   2.984   1.146  1.0011  1.9960  0.5207
+    4PHE    HB2   35   3.207   3.080   1.288  0.0759  1.1544 -0.6505
+    4PHE     CG   36   3.019   3.092   1.199  0.0654 -0.3142  0.6044
+    4PHE    CD1   37   2.992   3.221   1.257 -0.5532  0.1942  0.5482
+    4PHE    HD1   38   3.052   3.260   1.339 -1.2186  0.3842  0.9547
+    4PHE    CE1   39   2.881   3.297   1.210 -0.1175  0.0255  1.0475
+    4PHE    HE1   40   2.864   3.396   1.250 -1.9197 -0.5949  1.9269
+    4PHE     CZ   41   2.795   3.245   1.112 -0.8249  0.5800  0.0304
+    4PHE     HZ   42   2.711   3.306   1.079 -2.0421 -0.5034  1.0177
+    4PHE    CE2   43   2.816   3.118   1.058 -0.5952  0.1204  0.5553
+    4PHE    HE2   44   2.756   3.087   0.975 -1.6964  0.8249  1.0636
+    4PHE    CD2   45   2.926   3.041   1.103 -0.1624  0.0963  0.1801
+    4PHE    HD2   46   2.955   2.955   1.043 -0.1596  0.5799 -0.5258
+    4PHE      C   47   3.040   2.920   1.451 -0.3110  0.5327 -0.3822
+    4PHE      O   48   3.105   2.984   1.529 -0.2813  0.2319 -0.3785
+    5SER      N   49   2.910   2.884   1.480 -0.0405 -0.0282 -0.7712
+    5SER      H   50   2.860   2.831   1.409  0.1569 -0.4731 -0.5810
+    5SER     CA   51   2.866   2.872   1.623  0.1944 -0.4544 -0.5921
+    5SER     HA   52   2.934   2.812   1.683  0.1434 -0.3215 -0.3987
+    5SER     CB   53   2.849   3.012   1.689 -0.0282 -0.3501  0.5747
+    5SER    HB1   54   2.758   3.016   1.748  0.1091 -1.8738  0.9463
+    5SER    HB2   55   2.848   3.087   1.610 -0.8916 -0.6432  0.2948
+    5SER     OG   56   2.962   3.032   1.768 -0.0273 -0.7923  0.2660
+    5SER     HG   57   3.030   3.063   1.707 -1.5304 -0.1984 -1.1592
+    5SER      C   58   2.729   2.805   1.635  0.1380  0.0203 -0.2276
+    5SER      O   59   2.692   2.736   1.728  0.3439  0.1644 -0.3089
+    6PHE      N   60   2.655   2.820   1.528 -0.3224  0.1151  0.0107
+    6PHE      H   61   2.687   2.880   1.454 -0.9673 -0.9741 -1.2086
+    6PHE     CA   62   2.532   2.749   1.509 -0.0440  0.0489  0.0347
+    6PHE     HA   63   2.488   2.730   1.606 -0.1160 -0.6220 -0.1248
+    6PHE     CB   64   2.424   2.843   1.443 -0.0710 -0.6168 -0.0674
+    6PHE    HB1   65   2.333   2.783   1.434 -0.0303 -0.7063  0.1236
+    6PHE    HB2   66   2.454   2.873   1.342  0.2580 -0.2550  0.1361
+    6PHE     CG   67   2.395   2.970   1.523  0.5084 -0.0527 -0.2137
+    6PHE    CD1   68   2.335   2.960   1.652  0.5705 -0.0078 -0.3902
+    6PHE    HD1   69   2.292   2.867   1.686 -0.4331  0.5557 -0.0748
+    6PHE    CE1   70   2.344   3.068   1.740  0.3886  0.3983 -0.2594
+    6PHE    HE1   71   2.308   3.056   1.842 -0.8197 -0.8130 -0.7988
+    6PHE     CZ   72   2.420   3.180   1.707 -0.2765  0.0867 -0.3385
+    6PHE     HZ   73   2.436   3.259   1.779 -1.1804  0.3552 -0.4228
+    6PHE    CE2   74   2.472   3.193   1.577 -0.4034  0.2612 -0.7498
+    6PHE    HE2   75   2.526   3.282   1.549 -1.7844  1.5269  0.4977
+    6PHE    CD2   76   2.446   3.093   1.481  0.4735  0.1168 -0.2444
+    6PHE    HD2   77   2.485   3.104   1.381 -0.5680 -0.6878 -0.7636
+    6PHE      C   78   2.559   2.604   1.455  0.1676  0.0236 -0.3063
+    6PHE      O   79   2.513   2.569   1.350  0.1907  0.6920 -0.6070
+    7GLY      N   80   2.638   2.522   1.531 -0.3250 -0.1068  0.1448
+    7GLY      H   81   2.672   2.557   1.620 -0.2434 -0.8588  0.4177
+    7GLY     CA   82   2.701   2.392   1.489 -0.2565 -0.4565  0.5677
+    7GLY    HA1   83   2.769   2.415   1.406 -0.0883 -0.1972  0.7753
+    7GLY    HA2   84   2.761   2.348   1.569 -0.8412 -1.5911  0.4006
+    7GLY      C   85   2.604   2.283   1.444 -0.0872 -0.2329  0.0067
+    7GLY      O   86   2.640   2.187   1.375  0.3871 -0.4978  0.8071
+    8SER      N   87   2.476   2.294   1.475 -0.1834 -0.3579 -1.0937
+    8SER      H   88   2.447   2.371   1.534 -0.6994 -1.3077 -0.0804
+    8SER     CA   89   2.371   2.198   1.432 -0.6618 -0.6710  0.0717
+    8SER     HA   90   2.405   2.098   1.460 -0.3092 -0.4141  0.5901
+    8SER     CB   91   2.236   2.214   1.505 -0.0919 -0.1252  1.0760
+    8SER    HB1   92   2.199   2.116   1.532 -0.5375  0.2145  1.7278
+    8SER    HB2   93   2.164   2.254   1.432  0.3208 -0.2144  0.6138
+    8SER     OG   94   2.238   2.298   1.614  0.1491  0.5042  0.6360
+    8SER     HG   95   2.148   2.305   1.648  0.2582 -0.2404  1.0986
+    8SER      C   96   2.347   2.196   1.283  0.0113 -0.6234  0.2025
+    8SER      O   97   2.251   2.127   1.244 -0.3386  0.2420  0.1246
+    9SER      N   98   2.425   2.263   1.198 -0.0826 -0.5002  0.0619
+    9SER      H   99   2.514   2.288   1.239 -0.5444  0.0359  0.7556
+    9SER     CA  100   2.417   2.274   1.048 -0.3465  0.2821  0.5153
+    9SER     HA  101   2.347   2.198   1.013 -1.1176  1.0748  0.3075
+    9SER     CB  102   2.361   2.410   0.999 -0.4488  0.6638  0.3075
+    9SER    HB1  103   2.263   2.432   1.042 -0.3867  2.1636 -0.2516
+    9SER    HB2  104   2.352   2.423   0.892 -1.6721  0.6849  0.3982
+    9SER     OG  105   2.451   2.508   1.047  0.4690  0.4078 -0.3542
+    9SER     HG  106   2.487   2.482   1.132  3.0088  1.1118 -1.1244
+    9SER      C  107   2.555   2.242   0.987 -0.2636  0.5533  0.1564
+    9SER      O  108   2.653   2.292   1.043 -0.0256  0.0406  0.0110
+   10NME      N  109   2.547   2.159   0.882  0.2106 -0.3457  0.4642
+   10NME      H  110   2.458   2.115   0.865  0.8416 -1.6331  0.3360
+   10NME    CH3  111   2.653   2.131   0.785 -0.2739 -0.2358 -0.1158
+   10NME   HH31  112   2.686   2.027   0.788  1.4145  0.2785 -0.0822
+   10NME   HH32  113   2.608   2.142   0.687 -1.9878 -0.0535  0.6535
+   10NME   HH33  114   2.740   2.195   0.799 -0.0458 -0.3499 -0.9760
+   3.57500   3.57500   2.52791   0.00000   0.00000   0.00000   0.00000   1.78750   1.78750
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diff --git a/tests/data/gromacs/protein_small_nowater/md.log b/tests/data/gromacs/protein_small_nowater/md.log
new file mode 100644
index 0000000..300c0c9
--- /dev/null
+++ b/tests/data/gromacs/protein_small_nowater/md.log
@@ -0,0 +1,555 @@
+                      :-) GROMACS - gmx mdrun, 2019.1 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
+ Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
+  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
+  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
+    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
+  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
+    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
+    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
+   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2018, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2019.1
+Executable:   /usr/bin/gmx
+Data prefix:  /usr
+Working dir:  /data/bee14/rudzinski/cluster_tmp_ext/FAIRmat/GRO_test/protein_small/no_water
+Process ID:   7800
+Command line:
+  gmx mdrun -s protein_small_nowater.tpr -o protein_small_nowater.trr
+
+GROMACS version:    2019.1
+Precision:          single
+Memory model:       64 bit
+MPI library:        thread_mpi
+OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
+GPU support:        disabled
+SIMD instructions:  SSE2
+FFT library:        fftw-3.3.8-sse2-avx
+RDTSCP usage:       disabled
+TNG support:        enabled
+Hwloc support:      hwloc-1.11.12
+Tracing support:    disabled
+C compiler:         /usr/bin/cc GNU 8.2.0
+C compiler flags:    -msse2   -g -O2 -fdebug-prefix-map=/build/gromacs-HPcNkA/gromacs-2019.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2  -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+C++ compiler:       /usr/bin/c++ GNU 8.2.0
+C++ compiler flags:  -msse2   -g -O2 -fdebug-prefix-map=/build/gromacs-HPcNkA/gromacs-2019.1=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -std=c++11   -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+
+
+Running on 1 node with total 6 cores, 6 logical cores
+Hardware detected:
+  CPU info:
+    Vendor: Intel
+    Brand:  Intel(R) Core(TM) i5-8500 CPU @ 3.00GHz
+    Family: 6   Model: 158   Stepping: 10
+    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
+  Hardware topology: Full, with devices
+    Sockets, cores, and logical processors:
+      Socket  0: [   0] [   1] [   2] [   3] [   4] [   5]
+    Numa nodes:
+      Node  0 (33601642496 bytes mem):   0   1   2   3   4   5
+      Latency:
+               0
+         0  1.00
+    Caches:
+      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 1 ways
+      L2: 262144 bytes, linesize 64 bytes, assoc. 4, shared 1 ways
+      L3: 9437184 bytes, linesize 64 bytes, assoc. 12, shared 6 ways
+    PCI devices:
+      0000:00:02.0  Id: 8086:3e92  Class: 0x0300  Numa: 0
+      0000:00:17.0  Id: 8086:a352  Class: 0x0106  Numa: 0
+      0000:01:00.0  Id: 144d:a804  Class: 0x0108  Numa: 0
+      0000:02:00.0  Id: 1d6a:07b1  Class: 0x0200  Numa: 0
+      0000:00:1f.6  Id: 8086:15bb  Class: 0x0200  Numa: 0
+
+Highest SIMD level requested by all nodes in run: AVX2_256
+SIMD instructions selected at compile time:       SSE2
+This program was compiled for different hardware than you are running on,
+which could influence performance.
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
+Lindahl
+GROMACS: High performance molecular simulations through multi-level
+parallelism from laptops to supercomputers
+SoftwareX 1 (2015) pp. 19-25
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
+Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
+GROMACS
+In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
+Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
+GROMACS 4.5: a high-throughput and highly parallel open source molecular
+simulation toolkit
+Bioinformatics 29 (2013) pp. 845-54
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
+GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
+molecular simulation
+J. Chem. Theory Comput. 4 (2008) pp. 435-447
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
+Berendsen
+GROMACS: Fast, Flexible and Free
+J. Comp. Chem. 26 (2005) pp. 1701-1719
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+E. Lindahl and B. Hess and D. van der Spoel
+GROMACS 3.0: A package for molecular simulation and trajectory analysis
+J. Mol. Mod. 7 (2001) pp. 306-317
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+H. J. C. Berendsen, D. van der Spoel and R. van Drunen
+GROMACS: A message-passing parallel molecular dynamics implementation
+Comp. Phys. Comm. 91 (1995) pp. 43-56
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
+https://doi.org/10.5281/zenodo.2564764
+-------- -------- --- Thank You --- -------- --------
+
+Input Parameters:
+   integrator                     = md
+   tinit                          = 0
+   dt                             = 0.002
+   nsteps                         = 500
+   init-step                      = 0
+   simulation-part                = 1
+   comm-mode                      = Linear
+   nstcomm                        = 100
+   bd-fric                        = 0
+   ld-seed                        = 1572129507
+   emtol                          = 10
+   emstep                         = 0.01
+   niter                          = 20
+   fcstep                         = 0
+   nstcgsteep                     = 1000
+   nbfgscorr                      = 10
+   rtpi                           = 0.05
+   nstxout                        = 100
+   nstvout                        = 100
+   nstfout                        = 100
+   nstlog                         = 100
+   nstcalcenergy                  = 100
+   nstenergy                      = 100
+   nstxout-compressed             = 0
+   compressed-x-precision         = 1000
+   cutoff-scheme                  = Verlet
+   nstlist                        = 1
+   ns-type                        = Grid
+   pbc                            = xyz
+   periodic-molecules             = false
+   verlet-buffer-tolerance        = 0.005
+   rlist                          = 1.2
+   coulombtype                    = PME
+   coulomb-modifier               = Potential-shift
+   rcoulomb-switch                = 0
+   rcoulomb                       = 1.2
+   epsilon-r                      = 1
+   epsilon-rf                     = inf
+   vdw-type                       = Cut-off
+   vdw-modifier                   = Potential-shift
+   rvdw-switch                    = 0
+   rvdw                           = 1.2
+   DispCorr                       = EnerPres
+   table-extension                = 1
+   fourierspacing                 = 0.08
+   fourier-nx                     = 48
+   fourier-ny                     = 48
+   fourier-nz                     = 48
+   pme-order                      = 6
+   ewald-rtol                     = 1e-06
+   ewald-rtol-lj                  = 0.001
+   lj-pme-comb-rule               = Geometric
+   ewald-geometry                 = 0
+   epsilon-surface                = 0
+   tcoupl                         = V-rescale
+   nsttcouple                     = 1
+   nh-chain-length                = 0
+   print-nose-hoover-chain-variables = false
+   pcoupl                         = No
+   pcoupltype                     = Isotropic
+   nstpcouple                     = -1
+   tau-p                          = 2
+   compressibility (3x3):
+      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   ref-p (3x3):
+      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   refcoord-scaling               = No
+   posres-com (3):
+      posres-com[0]= 0.00000e+00
+      posres-com[1]= 0.00000e+00
+      posres-com[2]= 0.00000e+00
+   posres-comB (3):
+      posres-comB[0]= 0.00000e+00
+      posres-comB[1]= 0.00000e+00
+      posres-comB[2]= 0.00000e+00
+   QMMM                           = false
+   QMconstraints                  = 0
+   QMMMscheme                     = 0
+   MMChargeScaleFactor            = 1
+qm-opts:
+   ngQM                           = 0
+   constraint-algorithm           = Lincs
+   continuation                   = false
+   Shake-SOR                      = false
+   shake-tol                      = 0.0001
+   lincs-order                    = 4
+   lincs-iter                     = 1
+   lincs-warnangle                = 30
+   nwall                          = 0
+   wall-type                      = 9-3
+   wall-r-linpot                  = -1
+   wall-atomtype[0]               = -1
+   wall-atomtype[1]               = -1
+   wall-density[0]                = 0
+   wall-density[1]                = 0
+   wall-ewald-zfac                = 3
+   pull                           = false
+   awh                            = false
+   rotation                       = false
+   interactiveMD                  = false
+   disre                          = No
+   disre-weighting                = Conservative
+   disre-mixed                    = false
+   dr-fc                          = 1000
+   dr-tau                         = 0
+   nstdisreout                    = 100
+   orire-fc                       = 0
+   orire-tau                      = 0
+   nstorireout                    = 100
+   free-energy                    = no
+   cos-acceleration               = 0
+   deform (3x3):
+      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   simulated-tempering            = false
+   swapcoords                     = no
+   userint1                       = 0
+   userint2                       = 0
+   userint3                       = 0
+   userint4                       = 0
+   userreal1                      = 0
+   userreal2                      = 0
+   userreal3                      = 0
+   userreal4                      = 0
+   applied-forces:
+     electric-field:
+       x:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       y:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       z:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+grpopts:
+   nrdf:         286
+   ref-t:         300
+   tau-t:         0.1
+annealing:          No
+annealing-npoints:           0
+   acc:	           0           0           0
+   nfreeze:           N           N           N
+   energygrp-flags[  0]: 0
+
+
+Using 1 MPI thread
+Using 6 OpenMP threads 
+
+Pinning threads with an auto-selected logical core stride of 1
+System total charge: 0.000
+Will do PME sum in reciprocal space for electrostatic interactions.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
+A smooth particle mesh Ewald method
+J. Chem. Phys. 103 (1995) pp. 8577-8592
+-------- -------- --- Thank You --- -------- --------
+
+Using a Gaussian width (1/beta) of 0.34693 nm for Ewald
+Potential shift: LJ r^-12: -1.122e-01 r^-6: -3.349e-01, Ewald -8.333e-07
+Initialized non-bonded Ewald correction tables, spacing: 9.71e-04 size: 1237
+
+Long Range LJ corr.: <C6> 8.9729e-04
+Generated table with 1100 data points for Ewald.
+Tabscale = 500 points/nm
+Generated table with 1100 data points for LJ6.
+Tabscale = 500 points/nm
+Generated table with 1100 data points for LJ12.
+Tabscale = 500 points/nm
+Generated table with 1100 data points for 1-4 COUL.
+Tabscale = 500 points/nm
+Generated table with 1100 data points for 1-4 LJ6.
+Tabscale = 500 points/nm
+Generated table with 1100 data points for 1-4 LJ12.
+Tabscale = 500 points/nm
+
+Using SIMD 4x4 nonbonded short-range kernels
+
+Using a 4x4 pair-list setup:
+  updated every 1 steps, buffer 0.000 nm, rlist 1.200 nm
+At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
+  updated every 1 steps, buffer 0.000 nm, rlist 1.200 nm
+
+Using Lorentz-Berthelot Lennard-Jones combination rule
+
+Removing pbc first time
+
+Initializing LINear Constraint Solver
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
+LINCS: A Linear Constraint Solver for molecular simulations
+J. Comp. Chem. 18 (1997) pp. 1463-1472
+-------- -------- --- Thank You --- -------- --------
+
+The number of constraints is 53
+Center of mass motion removal mode is Linear
+We have the following groups for center of mass motion removal:
+  0:  rest
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+G. Bussi, D. Donadio and M. Parrinello
+Canonical sampling through velocity rescaling
+J. Chem. Phys. 126 (2007) pp. 014101
+-------- -------- --- Thank You --- -------- --------
+
+There are: 114 Atoms
+
+Constraining the starting coordinates (step 0)
+
+Constraining the coordinates at t0-dt (step 0)
+RMS relative constraint deviation after constraining: 4.77e-07
+Initial temperature: 5.42006e-08 K
+
+Started mdrun on rank 0 Tue May 16 11:18:57 2023
+
+           Step           Time
+              0        0.00000
+
+   Energies (kJ/mol)
+           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
+    1.21801e+01    5.02938e+01    2.61787e+02    4.23868e+00    1.32459e+02
+     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
+    1.91224e+03   -1.56170e+02   -8.57799e-01   -2.28859e+03    6.82665e+01
+      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
+   -4.15062e+00    2.09867e+00   -2.05195e+00   -8.93438e+00    1.76512e+00
+ Pres. DC (bar) Pressure (bar)   Constr. rmsd
+   -4.49684e-01    2.05410e+02    7.15209e-07
+
+           Step           Time
+            100        0.20000
+
+   Energies (kJ/mol)
+           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
+    4.18410e+01    1.23354e+02    3.04964e+02    8.50456e+00    1.23473e+02
+     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
+    1.94664e+03   -1.42612e+02   -8.57799e-01   -2.37491e+03    5.60740e+01
+      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
+    8.64711e+01    2.55379e+02    3.41850e+02   -9.87625e+00    2.14790e+02
+ Pres. DC (bar) Pressure (bar)   Constr. rmsd
+   -4.49684e-01   -7.12195e+01    1.01265e-06
+
+           Step           Time
+            200        0.40000
+
+   Energies (kJ/mol)
+           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
+    5.68856e+01    1.46971e+02    3.35419e+02    9.65667e+00    1.35286e+02
+     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
+    1.96185e+03   -1.40832e+02   -8.57799e-01   -2.39564e+03    4.47462e+01
+      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
+    1.53478e+02    3.71764e+02    5.25243e+02   -1.02906e+01    3.12678e+02
+ Pres. DC (bar) Pressure (bar)   Constr. rmsd
+   -4.49684e-01   -5.32981e+01    9.37655e-07
+
+           Step           Time
+            300        0.60000
+
+   Energies (kJ/mol)
+           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
+    4.37455e+01    1.59882e+02    3.26740e+02    1.57364e+01    1.32501e+02
+     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
+    1.95903e+03   -1.25587e+02   -8.57799e-01   -2.40349e+03    4.23952e+01
+      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
+    1.50092e+02    3.83148e+02    5.33240e+02   -9.79419e+00    3.22253e+02
+ Pres. DC (bar) Pressure (bar)   Constr. rmsd
+   -4.49684e-01    2.67290e+02    1.49463e-06
+
+           Step           Time
+            400        0.80000
+
+   Energies (kJ/mol)
+           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
+    6.13774e+01    1.62513e+02    3.15811e+02    2.24041e+01    1.20317e+02
+     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
+    1.93363e+03   -1.23649e+02   -8.57799e-01   -2.42024e+03    2.94336e+01
+      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
+    1.00739e+02    4.01817e+02    5.02556e+02   -1.25479e+01    3.37954e+02
+ Pres. DC (bar) Pressure (bar)   Constr. rmsd
+   -4.49684e-01   -1.70244e+02    1.13494e-06
+
+           Step           Time
+            500        1.00000
+
+Writing checkpoint, step 500 at Tue May 16 11:18:57 2023
+
+
+   Energies (kJ/mol)
+           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
+    6.13568e+01    1.57183e+02    3.42677e+02    1.35199e+01    1.20833e+02
+     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
+    1.89232e+03   -1.32902e+02   -8.57799e-01   -2.36951e+03    3.43696e+01
+      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
+    1.18997e+02    3.20719e+02    4.39716e+02   -7.44028e+00    2.69746e+02
+ Pres. DC (bar) Pressure (bar)   Constr. rmsd
+   -4.49684e-01    3.72109e+01    1.13533e-06
+
+	<======  ###############  ==>
+	<====  A V E R A G E S  ====>
+	<==  ###############  ======>
+
+	Statistics over 501 steps using 6 frames
+
+   Energies (kJ/mol)
+           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
+    4.62311e+01    1.33366e+02    3.14566e+02    1.23434e+01    1.27478e+02
+     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
+    1.93429e+03   -1.36959e+02   -8.57799e-01   -2.37540e+03    4.58809e+01
+      Potential    Kinetic En.   Total Energy  Conserved En.    Temperature
+    1.00938e+02    2.89154e+02    3.90092e+02   -9.81394e+00    2.43198e+02
+ Pres. DC (bar) Pressure (bar)   Constr. rmsd
+   -4.49684e-01    3.58582e+01    0.00000e+00
+
+   Total Virial (kJ/mol)
+   -6.52325e+01   -3.97984e+01   -1.16052e+02
+   -3.97982e+01    1.25697e+02    2.31280e+01
+   -1.16052e+02    2.31273e+01    1.24038e+02
+
+   Pressure (bar)
+    1.48579e+02    3.56697e+01    1.21237e+02
+    3.56695e+01   -1.31675e+01   -2.77821e+01
+    1.21238e+02   -2.77814e+01   -2.78367e+01
+
+
+	M E G A - F L O P S   A C C O U N T I N G
+
+ NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
+ RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
+ W3=SPC/TIP3p  W4=TIP4p (single or pairs)
+ V&F=Potential and force  V=Potential only  F=Force only
+
+ Computing:                               M-Number         M-Flops  % Flops
+-----------------------------------------------------------------------------
+ Pair Search distance check               0.473268           4.259     0.0
+ NxN QSTab Elec. + LJ [F]                 3.469672         142.257     0.9
+ NxN QSTab Elec. + LJ [V&F]               0.042040           2.480     0.0
+ NxN QSTab Elec. [F]                      0.152344           5.180     0.0
+ NxN QSTab Elec. [V&F]                    0.001976           0.081     0.0
+ 1,4 nonbonded interactions               0.138276          12.445     0.1
+ Calc Weights                             0.171342           6.168     0.0
+ Spread Q Bspline                        12.336624          24.673     0.2
+ Gather F Bspline                        12.336624          74.020     0.5
+ 3D-FFT                                1856.661912       14853.295    97.4
+ Solve PME                                1.154304          73.875     0.5
+ Shift-X                                  0.057114           0.343     0.0
+ Bonds                                    0.031062           1.833     0.0
+ Angles                                   0.098697          16.581     0.1
+ Propers                                  0.141282          32.354     0.2
+ Impropers                                0.015030           3.126     0.0
+ Virial                                   0.000954           0.017     0.0
+ Stop-CM                                  0.000798           0.008     0.0
+ Calc-Ekin                                0.057228           1.545     0.0
+ Lincs                                    0.026659           1.600     0.0
+ Lincs-Mat                                0.084504           0.338     0.0
+ Constraint-V                             0.053212           0.426     0.0
+ Constraint-Vir                           0.000318           0.008     0.0
+-----------------------------------------------------------------------------
+ Total                                                   15256.911   100.0
+-----------------------------------------------------------------------------
+
+
+     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G
+
+On 1 MPI rank, each using 6 OpenMP threads
+
+ Computing:          Num   Num      Call    Wall time         Giga-Cycles
+                     Ranks Threads  Count      (s)         total sum    %
+-----------------------------------------------------------------------------
+ Neighbor search        1    6        501       0.007          0.127   4.1
+ Force                  1    6        501       0.007          0.118   3.8
+ PME mesh               1    6        501       0.135          2.436  78.2
+ NB X/F buffer ops.     1    6        501       0.001          0.020   0.6
+ Write traj.            1    6          6       0.012          0.210   6.8
+ Update                 1    6        501       0.004          0.079   2.5
+ Constraints            1    6        503       0.003          0.046   1.5
+ Rest                                           0.004          0.080   2.6
+-----------------------------------------------------------------------------
+ Total                                          0.173          3.116 100.0
+-----------------------------------------------------------------------------
+ Breakdown of PME mesh computation
+-----------------------------------------------------------------------------
+ PME spread             1    6        501       0.024          0.425  13.6
+ PME gather             1    6        501       0.013          0.231   7.4
+ PME 3D-FFT             1    6       1002       0.079          1.418  45.5
+ PME solve Elec         1    6        501       0.020          0.354  11.4
+-----------------------------------------------------------------------------
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        1.029        0.173      594.6
+                 (ns/day)    (hour/ns)
+Performance:      500.059        0.048
+Finished mdrun on rank 0 Tue May 16 11:18:57 2023
+
diff --git a/tests/data/gromacs/protein_small_nowater/mdout.mdp b/tests/data/gromacs/protein_small_nowater/mdout.mdp
new file mode 100644
index 0000000..dbc8ab0
--- /dev/null
+++ b/tests/data/gromacs/protein_small_nowater/mdout.mdp
@@ -0,0 +1,329 @@
+;
+;	File 'mdout.mdp' was generated
+;	By user: rudzinski (1919)
+;	On host: pckr232
+;	At date: Tue May 16 11:18:50 2023
+;
+;	Created by:
+;	                     :-) GROMACS - gmx grompp, 2019.1 (-:
+;	
+;	Executable:   /usr/bin/gmx
+;	Data prefix:  /usr
+;	Working dir:  /data/bee14/rudzinski/cluster_tmp_ext/FAIRmat/GRO_test/protein_small/no_water
+;	Command line:
+;	  gmx grompp -f protein_small_nowater.mdp -c protein_small_nowater.gro -p protein_small_nowater.top -o protein_small_nowater.tpr
+
+; VARIOUS PREPROCESSING OPTIONS
+; Preprocessor information: use cpp syntax.
+; e.g.: -I/home/joe/doe -I/home/mary/roe
+include                  = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
+define                   = 
+
+; RUN CONTROL PARAMETERS
+integrator               = md
+; Start time and timestep in ps
+tinit                    = 0.0
+dt                       = 0.002
+nsteps                   = 500
+; For exact run continuation or redoing part of a run
+init-step                = 0
+; Part index is updated automatically on checkpointing (keeps files separate)
+simulation-part          = 1
+; mode for center of mass motion removal
+comm-mode                = linear
+; number of steps for center of mass motion removal
+nstcomm                  = 1
+; group(s) for center of mass motion removal
+comm-grps                = 
+
+; LANGEVIN DYNAMICS OPTIONS
+; Friction coefficient (amu/ps) and random seed
+bd-fric                  = 0
+ld-seed                  = -1
+
+; ENERGY MINIMIZATION OPTIONS
+; Force tolerance and initial step-size
+emtol                    = 10
+emstep                   = 0.01
+; Max number of iterations in relax-shells
+niter                    = 20
+; Step size (ps^2) for minimization of flexible constraints
+fcstep                   = 0
+; Frequency of steepest descents steps when doing CG
+nstcgsteep               = 1000
+nbfgscorr                = 10
+
+; TEST PARTICLE INSERTION OPTIONS
+rtpi                     = 0.05
+
+; OUTPUT CONTROL OPTIONS
+; Output frequency for coords (x), velocities (v) and forces (f)
+nstxout                  = 100
+nstvout                  = 100
+nstfout                  = 100
+; Output frequency for energies to log file and energy file
+nstlog                   = 100
+nstcalcenergy            = 100
+nstenergy                = 100
+; Output frequency and precision for .xtc file
+nstxout-compressed       = 0
+compressed-x-precision   = 1000
+; This selects the subset of atoms for the compressed
+; trajectory file. You can select multiple groups. By
+; default, all atoms will be written.
+compressed-x-grps        = 
+; Selection of energy groups
+energygrps               = System
+
+; NEIGHBORSEARCHING PARAMETERS
+; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+cutoff-scheme            = Verlet
+; nblist update frequency
+nstlist                  = 1
+; ns algorithm (simple or grid)
+ns_type                  = grid
+; Periodic boundary conditions: xyz, no, xy
+pbc                      = xyz
+periodic-molecules       = no
+; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
+; a value of -1 means: use rlist
+verlet-buffer-tolerance  = 0.005
+; nblist cut-off        
+rlist                    = 1.2
+; long-range cut-off for switched potentials
+
+; OPTIONS FOR ELECTROSTATICS AND VDW
+; Method for doing electrostatics
+coulombtype              = PME
+coulomb-modifier         = Potential-shift-Verlet
+rcoulomb-switch          = 0
+rcoulomb                 = 1.2
+; Relative dielectric constant for the medium and the reaction field
+epsilon-r                = 1
+epsilon-rf               = 0
+; Method for doing Van der Waals
+vdwtype                  = cutoff
+vdw-modifier             = Potential-shift-Verlet
+; cut-off lengths       
+rvdw-switch              = 0
+rvdw                     = 1.2
+; Apply long range dispersion corrections for Energy and Pressure
+DispCorr                 = EnerPres
+; Extension of the potential lookup tables beyond the cut-off
+table-extension          = 1
+; Separate tables between energy group pairs
+energygrp-table          = 
+; Spacing for the PME/PPPM FFT grid
+fourierspacing           = 0.08
+; FFT grid size, when a value is 0 fourierspacing will be used
+fourier-nx               = 0
+fourier-ny               = 0
+fourier-nz               = 0
+; EWALD/PME/PPPM parameters
+pme_order                = 6
+ewald_rtol               = 1e-06
+ewald-rtol-lj            = 0.001
+lj-pme-comb-rule         = Geometric
+ewald-geometry           = 3d
+epsilon-surface          = 0
+implicit-solvent         = no
+
+; OPTIONS FOR WEAK COUPLING ALGORITHMS
+; Temperature coupling  
+tcoupl                   = v-rescale
+nsttcouple               = -1
+nh-chain-length          = 10
+print-nose-hoover-chain-variables = no
+; Groups to couple separately
+tc-grps                  = System
+; Time constant (ps) and reference temperature (K)
+tau_t                    = 0.1
+ref_t                    = 300
+; pressure coupling     
+pcoupl                   = No
+pcoupltype               = isotropic
+nstpcouple               = -1
+; Time constant (ps), compressibility (1/bar) and reference P (bar)
+tau_p                    = 2.0
+compressibility          = 4.5e-5
+ref_p                    = 1.0
+; Scaling of reference coordinates, No, All or COM
+refcoord-scaling         = No
+
+; OPTIONS FOR QMMM calculations
+QMMM                     = no
+; Groups treated Quantum Mechanically
+QMMM-grps                = 
+; QM method             
+QMmethod                 = 
+; QMMM scheme           
+QMMMscheme               = normal
+; QM basisset           
+QMbasis                  = 
+; QM charge             
+QMcharge                 = 
+; QM multiplicity       
+QMmult                   = 
+; Surface Hopping       
+SH                       = 
+; CAS space options     
+CASorbitals              = 
+CASelectrons             = 
+SAon                     = 
+SAoff                    = 
+SAsteps                  = 
+; Scale factor for MM charges
+MMChargeScaleFactor      = 1
+
+; SIMULATED ANNEALING  
+; Type of annealing for each temperature group (no/single/periodic)
+annealing                = 
+; Number of time points to use for specifying annealing in each group
+annealing-npoints        = 
+; List of times at the annealing points for each group
+annealing-time           = 
+; Temp. at each annealing point, for each group.
+annealing-temp           = 
+
+; GENERATE VELOCITIES FOR STARTUP RUN
+gen-vel                  = no
+gen-temp                 = 300
+gen-seed                 = -1
+
+; OPTIONS FOR BONDS    
+constraints              = hbonds
+; Type of constraint algorithm
+constraint_algorithm     = LINCS
+; Do not constrain the start configuration
+continuation             = no
+; Use successive overrelaxation to reduce the number of shake iterations
+Shake-SOR                = no
+; Relative tolerance of shake
+shake-tol                = 0.0001
+; Highest order in the expansion of the constraint coupling matrix
+lincs-order              = 4
+; Number of iterations in the final step of LINCS. 1 is fine for
+; normal simulations, but use 2 to conserve energy in NVE runs.
+; For energy minimization with constraints it should be 4 to 8.
+lincs-iter               = 1
+; Lincs will write a warning to the stderr if in one step a bond
+; rotates over more degrees than
+lincs-warnangle          = 30
+; Convert harmonic bonds to morse potentials
+morse                    = no
+
+; ENERGY GROUP EXCLUSIONS
+; Pairs of energy groups for which all non-bonded interactions are excluded
+energygrp-excl           = 
+
+; WALLS                
+; Number of walls, type, atom types, densities and box-z scale factor for Ewald
+nwall                    = 0
+wall-type                = 9-3
+wall-r-linpot            = -1
+wall-atomtype            = 
+wall-density             = 
+wall-ewald-zfac          = 3
+
+; COM PULLING          
+pull                     = no
+
+; AWH biasing          
+awh                      = no
+
+; ENFORCED ROTATION    
+; Enforced rotation: No or Yes
+rotation                 = no
+
+; Group to display and/or manipulate in interactive MD session
+IMD-group                = 
+
+; NMR refinement stuff 
+; Distance restraints type: No, Simple or Ensemble
+disre                    = No
+; Force weighting of pairs in one distance restraint: Conservative or Equal
+disre-weighting          = Conservative
+; Use sqrt of the time averaged times the instantaneous violation
+disre-mixed              = no
+disre-fc                 = 1000
+disre-tau                = 0
+; Output frequency for pair distances to energy file
+nstdisreout              = 100
+; Orientation restraints: No or Yes
+orire                    = no
+; Orientation restraints force constant and tau for time averaging
+orire-fc                 = 0
+orire-tau                = 0
+orire-fitgrp             = 
+; Output frequency for trace(SD) and S to energy file
+nstorireout              = 100
+
+; Free energy variables
+free-energy              = no
+couple-moltype           = 
+couple-lambda0           = vdw-q
+couple-lambda1           = vdw-q
+couple-intramol          = no
+init-lambda              = -1
+init-lambda-state        = -1
+delta-lambda             = 0
+nstdhdl                  = 50
+fep-lambdas              = 
+mass-lambdas             = 
+coul-lambdas             = 
+vdw-lambdas              = 
+bonded-lambdas           = 
+restraint-lambdas        = 
+temperature-lambdas      = 
+calc-lambda-neighbors    = 1
+init-lambda-weights      = 
+dhdl-print-energy        = no
+sc-alpha                 = 0
+sc-power                 = 1
+sc-r-power               = 6
+sc-sigma                 = 0.3
+sc-coul                  = no
+separate-dhdl-file       = yes
+dhdl-derivatives         = yes
+dh_hist_size             = 0
+dh_hist_spacing          = 0.1
+
+; Non-equilibrium MD stuff
+acc-grps                 = 
+accelerate               = 
+freezegrps               = 
+freezedim                = 
+cos-acceleration         = 0
+deform                   = 
+
+; simulated tempering variables
+simulated-tempering      = no
+simulated-tempering-scaling = geometric
+sim-temp-low             = 300
+sim-temp-high            = 300
+
+; Ion/water position swapping for computational electrophysiology setups
+; Swap positions along direction: no, X, Y, Z
+swapcoords               = no
+adress                   = no
+
+; User defined thingies
+user1-grps               = 
+user2-grps               = 
+userint1                 = 0
+userint2                 = 0
+userint3                 = 0
+userint4                 = 0
+userreal1                = 0
+userreal2                = 0
+userreal3                = 0
+userreal4                = 0
+; Electric fields
+; Format for electric-field-x, etc. is: four real variables:
+; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps),
+; and sigma (ps) width of the pulse. Omega = 0 means static field,
+; sigma = 0 means no pulse, leaving the field to be a cosine function.
+electric-field-x         = 0 0 0 0
+electric-field-y         = 0 0 0 0
+electric-field-z         = 0 0 0 0
diff --git a/tests/data/gromacs/protein_small_nowater/protein_small_nowater.gro b/tests/data/gromacs/protein_small_nowater/protein_small_nowater.gro
new file mode 100644
index 0000000..a16fe07
--- /dev/null
+++ b/tests/data/gromacs/protein_small_nowater/protein_small_nowater.gro
@@ -0,0 +1,117 @@
+Protein in water
+  114
+    1ACE   HH31    1   2.785   3.079   0.840
+    1ACE    CH3    2   2.765   3.152   0.917
+    1ACE   HH32    3   2.691   3.222   0.879
+    1ACE   HH33    4   2.858   3.204   0.940
+    1ACE      C    5   2.712   3.081   1.038
+    1ACE      O    6   2.775   3.084   1.143
+    2SER      N    7   2.598   3.015   1.024
+    2SER      H    8   2.548   3.027   0.937
+    2SER     CA    9   2.530   2.944   1.134
+    2SER     HA   10   2.534   3.006   1.223
+    2SER     CB   11   2.383   2.921   1.098
+    2SER    HB1   12   2.345   3.007   1.043
+    2SER    HB2   13   2.326   2.911   1.190
+    2SER     OG   14   2.364   2.805   1.018
+    2SER     HG   15   2.390   2.822   0.927
+    2SER      C   16   2.596   2.814   1.176
+    2SER      O   17   2.591   2.774   1.293
+    3SER      N   18   2.667   2.753   1.083
+    3SER      H   19   2.661   2.790   0.989
+    3SER     CA   20   2.769   2.651   1.101
+    3SER     HA   21   2.727   2.562   1.149
+    3SER     CB   22   2.814   2.618   0.960
+    3SER    HB1   23   2.729   2.571   0.909
+    3SER    HB2   24   2.898   2.549   0.970
+    3SER     OG   25   2.855   2.729   0.883
+    3SER     HG   26   2.925   2.692   0.827
+    3SER      C   27   2.891   2.697   1.179
+    3SER      O   28   2.966   2.616   1.235
+    4PHE      N   29   2.913   2.827   1.183
+    4PHE      H   30   2.850   2.886   1.131
+    4PHE     CA   31   3.022   2.894   1.252
+    4PHE     HA   32   3.087   2.818   1.296
+    4PHE     CB   33   3.103   2.972   1.147
+    4PHE    HB1   34   3.175   3.036   1.198
+    4PHE    HB2   35   3.035   3.036   1.091
+    4PHE     CG   36   3.179   2.882   1.051
+    4PHE    CD1   37   3.146   2.875   0.914
+    4PHE    HD1   38   3.062   2.931   0.876
+    4PHE    CE1   39   3.224   2.798   0.826
+    4PHE    HE1   40   3.203   2.795   0.721
+    4PHE     CZ   41   3.335   2.727   0.875
+    4PHE     HZ   42   3.398   2.669   0.808
+    4PHE    CE2   43   3.367   2.732   1.011
+    4PHE    HE2   44   3.454   2.678   1.045
+    4PHE    CD2   45   3.288   2.809   1.098
+    4PHE    HD2   46   3.317   2.821   1.201
+    4PHE      C   47   2.972   2.978   1.371
+    4PHE      O   48   3.042   3.067   1.419
+    5SER      N   49   2.851   2.948   1.417
+    5SER      H   50   2.797   2.882   1.362
+    5SER     CA   51   2.788   3.001   1.538
+    5SER     HA   52   2.864   3.045   1.602
+    5SER     CB   53   2.690   3.111   1.496
+    5SER    HB1   54   2.606   3.110   1.565
+    5SER    HB2   55   2.652   3.093   1.396
+    5SER     OG   56   2.750   3.239   1.497
+    5SER     HG   57   2.683   3.300   1.531
+    5SER      C   58   2.717   2.893   1.621
+    5SER      O   59   2.699   2.912   1.741
+    6PHE      N   60   2.679   2.779   1.562
+    6PHE      H   61   2.697   2.767   1.464
+    6PHE     CA   62   2.614   2.665   1.629
+    6PHE     HA   63   2.638   2.668   1.735
+    6PHE     CB   64   2.461   2.673   1.612
+    6PHE    HB1   65   2.415   2.599   1.677
+    6PHE    HB2   66   2.435   2.648   1.510
+    6PHE     CG   67   2.402   2.808   1.646
+    6PHE    CD1   68   2.393   2.850   1.779
+    6PHE    HD1   69   2.427   2.786   1.859
+    6PHE    CE1   70   2.348   2.980   1.809
+    6PHE    HE1   71   2.347   3.015   1.911
+    6PHE     CZ   72   2.311   3.067   1.705
+    6PHE     HZ   73   2.280   3.167   1.728
+    6PHE    CE2   74   2.317   3.024   1.572
+    6PHE    HE2   75   2.288   3.091   1.492
+    6PHE    CD2   76   2.362   2.895   1.541
+    6PHE    HD2   77   2.370   2.863   1.439
+    6PHE      C   78   2.665   2.531   1.572
+    6PHE      O   79   2.729   2.527   1.468
+    7GLY      N   80   2.628   2.419   1.638
+    7GLY      H   81   2.567   2.430   1.717
+    7GLY     CA   82   2.667   2.282   1.602
+    7GLY    HA1   83   2.760   2.284   1.544
+    7GLY    HA2   84   2.686   2.226   1.694
+    7GLY      C   85   2.562   2.204   1.521
+    7GLY      O   86   2.562   2.082   1.516
+    8SER      N   87   2.465   2.275   1.464
+    8SER      H   88   2.467   2.375   1.476
+    8SER     CA   89   2.347   2.216   1.399
+    8SER     HA   90   2.316   2.126   1.453
+    8SER     CB   91   2.234   2.317   1.403
+    8SER    HB1   92   2.144   2.271   1.362
+    8SER    HB2   93   2.261   2.401   1.339
+    8SER     OG   94   2.211   2.367   1.534
+    8SER     HG   95   2.116   2.371   1.549
+    8SER      C   96   2.370   2.176   1.253
+    8SER      O   97   2.285   2.115   1.189
+    9SER      N   98   2.483   2.220   1.197
+    9SER      H   99   2.549   2.268   1.255
+    9SER     CA  100   2.530   2.178   1.066
+    9SER     HA  101   2.499   2.075   1.049
+    9SER     CB  102   2.468   2.264   0.955
+    9SER    HB1  103   2.361   2.241   0.953
+    9SER    HB2  104   2.509   2.238   0.858
+    9SER     OG  105   2.483   2.402   0.979
+    9SER     HG  106   2.499   2.417   1.072
+    9SER      C  107   2.683   2.180   1.062
+    9SER      O  108   2.746   2.255   1.135
+   10NME      N  109   2.741   2.098   0.972
+   10NME      H  110   2.682   2.038   0.918
+   10NME    CH3  111   2.885   2.084   0.953
+   10NME   HH31  112   2.921   2.153   0.877
+   10NME   HH32  113   2.938   2.099   1.047
+   10NME   HH33  114   2.908   1.984   0.918
+   3.57500   3.57500   2.52791   0.00000   0.00000   0.00000   0.00000   1.78750   1.78750
diff --git a/tests/data/gromacs/protein_small_nowater/protein_small_nowater.mdp b/tests/data/gromacs/protein_small_nowater/protein_small_nowater.mdp
new file mode 100644
index 0000000..df885a2
--- /dev/null
+++ b/tests/data/gromacs/protein_small_nowater/protein_small_nowater.mdp
@@ -0,0 +1,58 @@
+; Preprocessing
+include             = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+
+; Run Control
+integrator          =  md
+tinit               =  0.0
+dt                  =  0.002	; 1.0 fs
+nsteps              =  500	; 100 ps	
+nstcomm             =  1   	; no. steps between removing com motion
+comm-mode	    =  linear	; remove com translation
+
+; Output Control
+nstxout	            =  100	; no. steps between printing coords to trr file => 2ps
+nstvout             =  100     ; no. steps between printing veloc  to trr file => 2ps
+nstfout             =  100     ; no. steps between printing forces to trr file => 2ps
+nstlog              =  100     ; no. steps between printing energy to log file => 2ps
+nstenergy           =  100     ; no. steps between printing energy to edr file => 2ps
+nstxtcout           =  0        ; no. stpes between printing coords to xtc file
+energygrps          =  System   ; groups for writing energy file    
+
+; Neighbor searching
+nstlist             =  1	; update neighbor list every step
+ns_type             =  grid	; check neighbor list using grid
+rlist               =  1.2	; cutoff distance (nm) for short-range neighbor list
+
+; Electrostatics and VdW
+coulombtype         =  PME	; fast particle-mesh ewald electrostatics
+rcoulomb            =  1.2	; distance for the Coulomb cut-off
+vdwtype	            =  cutoff	; truncated LJ interactions
+rvdw		    =  1.2 	; distance for LJ cut-off
+DispCorr	    =  EnerPres	; apply long range disp. correct. for Energy/Pres
+fourierspacing	    =  0.08	; max grid spacing fr FFT grid in PME
+pme_order	    =  6 	; interpolation order for PME
+ewald_rtol	    =  1e-06	; relative strength of direct potential at cutoff
+optimize_fft	    =  yes	; optimize fft_grids
+
+; Temperature Coupling
+tcoupl	            =  v-rescale	; nose-hoover for correct ensemble
+tc-grps             = System   ; two coupling groups - more accurate
+tau_t               = 0.1                ; time constant, in ps
+ref_t               = 300                ; reference temperature, one for each group, in K
+
+
+; Pressure coupling
+pcoupl              =  No		 ; expon. relax. press. couopling
+pcoupltype          =  isotropic         ; isotropic press. coupling
+tau_p               =  2.0               ; time constant for coupling
+compressibility     =  4.5e-5            ; compressibility for water at 1 atm and 300 K
+ref_p               =  1.0               ; reference pressure for coupling (bar)
+
+; Velocity generation
+;gen_vel             =  yes              ; generate velocities with Max. dist.
+;gen_temp            =  300                ; temp. for Max. dist.
+;gen_seed            =  173529           ; for random number generator
+
+constraints         =   hbonds
+constraint_algorithm=   LINCS
+
diff --git a/tests/data/gromacs/protein_small_nowater/protein_small_nowater.top b/tests/data/gromacs/protein_small_nowater/protein_small_nowater.top
new file mode 100644
index 0000000..33d74c7
--- /dev/null
+++ b/tests/data/gromacs/protein_small_nowater/protein_small_nowater.top
@@ -0,0 +1,1093 @@
+;
+;	File 'topol.top' was generated
+;	By user: unknown (1000)
+;	On host: daniel-ThinkPad-T14-Gen-1
+;	At date: Mon Jun 20 13:20:46 2022
+;
+;	This is a standalone topology file
+;
+;	Created by:
+;	                    :-) GROMACS - gmx pdb2gmx, 2019.3 (-:
+;	
+;	Executable:   /usr/local/bin/gmx
+;	Data prefix:  /usr/local
+;	Working dir:  /home/daniel/Proyects/fsfg/umbrella_sampling/20_configurations/small_system_for_Joe
+;	Command line:
+;	  gmx pdb2gmx -f only_protein.pdb -o small_fsfg.gro
+;	Force field was read from the standard GROMACS share directory.
+;
+
+; Include forcefield parameters
+#include "amber99sb-ildn.ff/forcefield.itp"
+
+[ moleculetype ]
+; Name            nrexcl
+Protein_chain_X     3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 ACE rtp ACE  q  0.0
+     1         HC      1    ACE   HH31      1     0.1123      1.008
+     2         CT      1    ACE    CH3      2    -0.3662      12.01
+     3         HC      1    ACE   HH32      3     0.1123      1.008
+     4         HC      1    ACE   HH33      4     0.1123      1.008
+     5          C      1    ACE      C      5     0.5972      12.01
+     6          O      1    ACE      O      6    -0.5679         16   ; qtot 0
+; residue   2 SER rtp SER  q  0.0
+     7          N      2    SER      N      7    -0.4157      14.01
+     8          H      2    SER      H      8     0.2719      1.008
+     9         CT      2    SER     CA      9    -0.0249      12.01
+    10         H1      2    SER     HA     10     0.0843      1.008
+    11         CT      2    SER     CB     11     0.2117      12.01
+    12         H1      2    SER    HB1     12     0.0352      1.008
+    13         H1      2    SER    HB2     13     0.0352      1.008
+    14         OH      2    SER     OG     14    -0.6546         16
+    15         HO      2    SER     HG     15     0.4275      1.008
+    16          C      2    SER      C     16     0.5973      12.01
+    17          O      2    SER      O     17    -0.5679         16   ; qtot 0
+; residue   3 SER rtp SER  q  0.0
+    18          N      3    SER      N     18    -0.4157      14.01
+    19          H      3    SER      H     19     0.2719      1.008
+    20         CT      3    SER     CA     20    -0.0249      12.01
+    21         H1      3    SER     HA     21     0.0843      1.008
+    22         CT      3    SER     CB     22     0.2117      12.01
+    23         H1      3    SER    HB1     23     0.0352      1.008
+    24         H1      3    SER    HB2     24     0.0352      1.008
+    25         OH      3    SER     OG     25    -0.6546         16
+    26         HO      3    SER     HG     26     0.4275      1.008
+    27          C      3    SER      C     27     0.5973      12.01
+    28          O      3    SER      O     28    -0.5679         16   ; qtot 0
+; residue   4 PHE rtp PHE  q  0.0
+    29          N      4    PHE      N     29    -0.4157      14.01
+    30          H      4    PHE      H     30     0.2719      1.008
+    31         CT      4    PHE     CA     31    -0.0024      12.01
+    32         H1      4    PHE     HA     32     0.0978      1.008
+    33         CT      4    PHE     CB     33    -0.0343      12.01
+    34         HC      4    PHE    HB1     34     0.0295      1.008
+    35         HC      4    PHE    HB2     35     0.0295      1.008
+    36         CA      4    PHE     CG     36     0.0118      12.01
+    37         CA      4    PHE    CD1     37    -0.1256      12.01
+    38         HA      4    PHE    HD1     38      0.133      1.008
+    39         CA      4    PHE    CE1     39    -0.1704      12.01
+    40         HA      4    PHE    HE1     40      0.143      1.008
+    41         CA      4    PHE     CZ     41    -0.1072      12.01
+    42         HA      4    PHE     HZ     42     0.1297      1.008
+    43         CA      4    PHE    CE2     43    -0.1704      12.01
+    44         HA      4    PHE    HE2     44      0.143      1.008
+    45         CA      4    PHE    CD2     45    -0.1256      12.01
+    46         HA      4    PHE    HD2     46      0.133      1.008
+    47          C      4    PHE      C     47     0.5973      12.01
+    48          O      4    PHE      O     48    -0.5679         16   ; qtot 0
+; residue   5 SER rtp SER  q  0.0
+    49          N      5    SER      N     49    -0.4157      14.01
+    50          H      5    SER      H     50     0.2719      1.008
+    51         CT      5    SER     CA     51    -0.0249      12.01
+    52         H1      5    SER     HA     52     0.0843      1.008
+    53         CT      5    SER     CB     53     0.2117      12.01
+    54         H1      5    SER    HB1     54     0.0352      1.008
+    55         H1      5    SER    HB2     55     0.0352      1.008
+    56         OH      5    SER     OG     56    -0.6546         16
+    57         HO      5    SER     HG     57     0.4275      1.008
+    58          C      5    SER      C     58     0.5973      12.01
+    59          O      5    SER      O     59    -0.5679         16   ; qtot 0
+; residue   6 PHE rtp PHE  q  0.0
+    60          N      6    PHE      N     60    -0.4157      14.01
+    61          H      6    PHE      H     61     0.2719      1.008
+    62         CT      6    PHE     CA     62    -0.0024      12.01
+    63         H1      6    PHE     HA     63     0.0978      1.008
+    64         CT      6    PHE     CB     64    -0.0343      12.01
+    65         HC      6    PHE    HB1     65     0.0295      1.008
+    66         HC      6    PHE    HB2     66     0.0295      1.008
+    67         CA      6    PHE     CG     67     0.0118      12.01
+    68         CA      6    PHE    CD1     68    -0.1256      12.01
+    69         HA      6    PHE    HD1     69      0.133      1.008
+    70         CA      6    PHE    CE1     70    -0.1704      12.01
+    71         HA      6    PHE    HE1     71      0.143      1.008
+    72         CA      6    PHE     CZ     72    -0.1072      12.01
+    73         HA      6    PHE     HZ     73     0.1297      1.008
+    74         CA      6    PHE    CE2     74    -0.1704      12.01
+    75         HA      6    PHE    HE2     75      0.143      1.008
+    76         CA      6    PHE    CD2     76    -0.1256      12.01
+    77         HA      6    PHE    HD2     77      0.133      1.008
+    78          C      6    PHE      C     78     0.5973      12.01
+    79          O      6    PHE      O     79    -0.5679         16   ; qtot 0
+; residue   7 GLY rtp GLY  q  0.0
+    80          N      7    GLY      N     80    -0.4157      14.01
+    81          H      7    GLY      H     81     0.2719      1.008
+    82         CT      7    GLY     CA     82    -0.0252      12.01
+    83         H1      7    GLY    HA1     83     0.0698      1.008
+    84         H1      7    GLY    HA2     84     0.0698      1.008
+    85          C      7    GLY      C     85     0.5973      12.01
+    86          O      7    GLY      O     86    -0.5679         16   ; qtot 0
+; residue   8 SER rtp SER  q  0.0
+    87          N      8    SER      N     87    -0.4157      14.01
+    88          H      8    SER      H     88     0.2719      1.008
+    89         CT      8    SER     CA     89    -0.0249      12.01
+    90         H1      8    SER     HA     90     0.0843      1.008
+    91         CT      8    SER     CB     91     0.2117      12.01
+    92         H1      8    SER    HB1     92     0.0352      1.008
+    93         H1      8    SER    HB2     93     0.0352      1.008
+    94         OH      8    SER     OG     94    -0.6546         16
+    95         HO      8    SER     HG     95     0.4275      1.008
+    96          C      8    SER      C     96     0.5973      12.01
+    97          O      8    SER      O     97    -0.5679         16   ; qtot 0
+; residue   9 SER rtp SER  q  0.0
+    98          N      9    SER      N     98    -0.4157      14.01
+    99          H      9    SER      H     99     0.2719      1.008
+   100         CT      9    SER     CA    100    -0.0249      12.01
+   101         H1      9    SER     HA    101     0.0843      1.008
+   102         CT      9    SER     CB    102     0.2117      12.01
+   103         H1      9    SER    HB1    103     0.0352      1.008
+   104         H1      9    SER    HB2    104     0.0352      1.008
+   105         OH      9    SER     OG    105    -0.6546         16
+   106         HO      9    SER     HG    106     0.4275      1.008
+   107          C      9    SER      C    107     0.5973      12.01
+   108          O      9    SER      O    108    -0.5679         16   ; qtot 0
+; residue  10 NME rtp NME  q  0.0
+   109          N     10    NME      N    109    -0.4157      14.01
+   110          H     10    NME      H    110     0.2719      1.008
+   111         CT     10    NME    CH3    111     -0.149      12.01
+   112         H1     10    NME   HH31    112     0.0976      1.008
+   113         H1     10    NME   HH32    113     0.0976      1.008
+   114         H1     10    NME   HH33    114     0.0976      1.008   ; qtot 0
+
+[ bonds ]
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+
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+
+[ angles ]
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+
+[ dihedrals ]
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+   99    98   100   101     9 
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+   99    98   100   107     9 
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+
+[ dihedrals ]
+;  ai    aj    ak    al funct            c0            c1            c2            c3
+    2     7     5     6     4 
+    5     9     7     8     4 
+    9    18    16    17     4 
+   16    20    18    19     4 
+   20    29    27    28     4 
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+   89    98    96    97     4 
+   96   100    98    99     4 
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+  107   111   109   110     4 
+
+; Include Position restraint file
+#ifdef POSRES
+#include "posre.itp"
+#endif
+
+; Include water topology
+#include "amber99sb-ildn.ff/tip3p.itp"
+
+#ifdef POSRES_WATER
+; Position restraint for each water oxygen
+[ position_restraints ]
+;  i funct       fcx        fcy        fcz
+   1    1       1000       1000       1000
+#endif
+
+; Include topology for ions
+#include "amber99sb-ildn.ff/ions.itp"
+
+[ system ]
+; Name
+Protein no water
+
+[ molecules ]
+; Compound        #mols
+Protein_chain_X     1
diff --git a/tests/data/gromacs/protein_small_nowater/protein_small_nowater.tpr b/tests/data/gromacs/protein_small_nowater/protein_small_nowater.tpr
new file mode 100644
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diff --git a/tests/data/gromacs/protein_small_nowater/state.cpt b/tests/data/gromacs/protein_small_nowater/state.cpt
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diff --git a/tests/data/gromacs/protein_small_nowater/state_prev.cpt b/tests/data/gromacs/protein_small_nowater/state_prev.cpt
new file mode 100644
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diff --git a/tests/data/lammps/64xmethane/64xmethane-nvt.lammpstrj b/tests/data/lammps/64xmethane/64xmethane-nvt.lammpstrj
new file mode 100644
index 0000000..6fe2bc2
--- /dev/null
+++ b/tests/data/lammps/64xmethane/64xmethane-nvt.lammpstrj
@@ -0,0 +1,33229 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+320
+ITEM: BOX BOUNDS pp pp pp
+-8.297 8.3174
+-8.1455 8.1829
+-7.2013 7.1735
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diff --git a/tests/data/lammps/64xmethane/log.lammps b/tests/data/lammps/64xmethane/log.lammps
new file mode 100644
index 0000000..6a78a4c
--- /dev/null
+++ b/tests/data/lammps/64xmethane/log.lammps
@@ -0,0 +1,190 @@
+LAMMPS (10 Feb 2015)
+# input script for topotools tutorial step 2a
+units real
+boundary p p p
+atom_style full
+
+read_restart 64xmethane-eq.restart
+  orthogonal box = (-8.297 -8.1455 -7.2013) to (8.3174 8.1829 7.1735)
+  1 by 1 by 1 MPI processor grid
+  320 atoms
+  256 bonds
+  384 angles
+  4 = max # of 1-2 neighbors
+  3 = max # of 1-3 neighbors
+  3 = max # of 1-4 neighbors
+  4 = max # of special neighbors
+
+# interaction styles
+pair_style lj/cut/coul/cut 12.0
+bond_style harmonic
+angle_style harmonic
+#dihedral_style opls
+pair_modify mix geometric tail yes
+
+# OPLS considers 1-4 interactions with 50%.
+special_bonds lj/coul 0.0 0.0 0.5
+
+# force field parameters
+pair_coeff   1 1  0.066 3.5      # CT
+pair_coeff   2 2  0.03  2.5      # HC
+# the remaining parameters are inferred from mixing.
+bond_coeff   1   340.0   1.09    # CT-HC
+angle_coeff  1    33.0 107.8     # HC-CT-HC
+
+# equilibration. real methane freezes at 91K and boils at 112K
+# so we hope the force field has it as a liquid at 100K.
+timestep 0.25
+reset_timestep 0
+neighbor 1.5 bin
+neigh_modify every 10 delay 20 check yes
+thermo 400
+thermo_style one
+
+fix 2 all nvt temp 100.0 100.0 100.0
+
+# equilibration trajectory
+
+# dump 1 all dcd 400 64xmethane-nvt.dcd
+dump 1 all custom 400 64xmethane-nvt.lammpstrj id type x y z ix iy iz
+#dump_modify 1 unwrap no
+
+# output log
+# log log.64xmethane-nvt
+
+# 10.0ps
+run 40000
+Neighbor list info ...
+  1 neighbor list requests
+  update every 10 steps, delay 20 steps, check yes
+  master list distance cutoff = 13.5
+Memory usage per processor = 8.69091 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    99.699704   -154.31804    64.495298    4.9795486   -2841.6646 
+     400    102.18008   -108.61436    64.261231    52.807704    1848.4216 
+     800    101.51832   -105.12539    70.798761    62.204945   -3501.2843 
+    1200    104.85855   -125.10775    71.516302    46.116281    2415.9461 
+    1600    96.998043   -72.911294     72.25123    91.573281   -2292.6491 
+    2000    95.938372     -76.6826    70.169155    84.712282    1918.1434 
+    2400    97.295782   -78.576027     65.24482    79.185251    -2682.637 
+    2800    92.047695   -110.74159    70.759982    47.544561    1379.9204 
+    3200    104.22842   -133.99502    67.493589    32.607118   -1878.2391 
+    3600    104.14393   -123.51587    64.550715    40.063054    6.1760784 
+    4000     97.00878   -116.56418    68.483775    44.163144   -347.66766 
+    4400     106.6057   -120.26843     62.04236    43.142988   -276.41202 
+    4800    99.914697   -150.32594    65.992843    10.673632   -911.67942 
+    5200    100.75587   -106.88989    65.507164    54.423857    84.474243 
+    5600    101.14823    -90.82177     68.58507    73.942964   -877.28658 
+    6000    93.955341   -110.74374    66.609048    45.205412    128.78652 
+    6400    92.628111   -142.48014    67.375654    12.973585   -1224.4211 
+    6800    99.997558   -118.38321    71.011129    47.713433   -98.836739 
+    7200     100.9698   -122.71741    70.639805    43.932398   -1904.4399 
+    7600    102.55287   -110.72499    66.646883      53.4372    1079.5817 
+    8000    93.677695   -83.872187     65.02356     70.22747   -2345.9626 
+    8400    94.859755   -120.29717    61.826658    31.729583    1959.1458 
+    8800    104.04226   -139.26191    64.499009     24.16864   -3445.9056 
+    9200    105.12357   -112.93962    63.900579    50.920695    2728.6099 
+    9600    103.85797   -131.40842    63.694627    31.042516   -2217.6048 
+   10000    102.55478   -100.44134    62.895104     59.97089    1160.2464 
+   10400    89.532572   -137.32443    64.230612    12.040771   -1817.1604 
+   10800    91.250686   -99.573248    63.359597    50.554656    299.67453 
+   11200    95.594096   -94.748602    68.811018    64.960778   -1134.0614 
+   11600    96.717639   -132.79416    69.989453     29.16201   -326.87941 
+   12000    104.68771    -140.9818    68.033429    26.596911    -1024.214 
+   12400    96.705023   -159.66143    67.722352   0.01563768    -1383.566 
+   12800    97.054258     -172.894    63.253619   -17.353581   -535.80475 
+   13200      98.9447   -113.16096     60.55471    41.478127   -2006.2046 
+   13600    105.05882   -88.317811     68.08306    79.663412    782.94479 
+   14000    107.36993   -142.64294    64.046473    23.499277   -1927.1424 
+   14400    99.755223    -119.3447     65.15548    40.665865    808.81671 
+   14800    94.041944   -137.23279    67.211431    19.401099   -1963.5381 
+   15200    99.100319   -131.61121    60.692958    23.314099    105.21605 
+   15600    102.87938   -86.855016    70.411768     81.38253   -1168.2347 
+   16000    102.33545   -103.12103    72.060137    66.247682    444.81666 
+   16400    102.27673   -70.938622    67.364955    93.679063    -1662.956 
+   16800    96.547798   -81.196617    67.380217    77.988816    1123.4637 
+   17200    103.49411   -121.40354    63.501753    40.508532   -2646.5471 
+   17600    100.13108   -87.846155    66.561861    73.928186     1006.724 
+   18000    108.38479   -121.03553    65.405074    47.430298   -1354.5026 
+   18400     113.0929   -80.527038    65.453099    92.463656   -611.50934 
+   18800    99.133015   -80.010975      66.5225    80.774968    488.76731 
+   19200    102.30238   -130.38354    60.357367    27.250949    -2394.376 
+   19600    96.790744   -129.10804    67.069653    29.997842    1105.6819 
+   20000    105.16683   -118.17687    65.455216    47.279209   -1647.8289 
+   20400    105.70698   -90.625193    70.698969     80.58826     410.2422 
+   20800    103.53984   -120.79658    67.834178     45.49139   -977.97868 
+   21200    101.43154   -101.56922    66.527999    61.407843   -160.46637 
+   21600    98.670006    -126.5834    69.109206    36.348979   -326.73021 
+   22000    97.953943   -94.391435    64.079088    62.829942   -615.34146 
+   22400    96.011555   -120.61994    66.705285     37.38066   -193.22166 
+   22800    102.39627   -136.39615    65.466675    26.436925   -884.32994 
+   23200    107.82018   -125.42796    67.117198    44.213115   -1300.4477 
+   23600    102.73695   -137.18586    67.252953    27.757447    641.48035 
+   24000    96.460847   -130.94495     63.38271    24.160292   -1791.2607 
+   24400    93.796128   -128.00562    66.260634    27.443723    873.89034 
+   24800    97.353953   -88.444384    65.413912    69.541299   -1871.9361 
+   25200    97.091705   -72.044164    68.948627    89.226868    1280.3854 
+   25600    98.648844   -101.58799    69.181915     61.39698   -1381.2537 
+   26000    100.18179   -113.04929    70.844246    53.055655    322.01702 
+   26400    100.74179   -104.51281    65.785089    57.065472   -862.08064 
+   26800    90.111333   -140.38641    64.022143    9.3206518   -1640.9138 
+   27200    93.312795   -79.845805    65.409942    74.293259      1708.28 
+   27600    102.23172   -106.33538    64.085536    54.960091   -2880.6641 
+   28000    104.37293    -132.5739    67.313593    33.985652    2121.8475 
+   28400    104.29906   -100.21983    63.724249    62.680139   -3296.3716 
+   28800    94.003175   -122.52092    64.940063    31.804732    2161.5287 
+   29200    94.690933   -107.85189    60.393659    42.581332   -3090.7786 
+   29600    100.45435   -106.02294    65.173795    54.670729    1118.3437 
+   30000    95.933737   -106.07038     73.00091    58.151849   -2084.8456 
+   30400    103.68687   -143.55908    65.248786    20.283316    501.20335 
+   30800    97.692654   -138.68435    68.825851    23.035334   -1481.6139 
+   31200     93.87282   -67.819013    64.431207    85.873831    770.99042 
+   31600    99.300147   -131.38177    64.693462    27.734055   -708.48547 
+   32000    108.07854   -118.32754    66.398747    50.840756    63.553384 
+   32400    101.28547   -80.220498    70.990371    87.080037     -879.064 
+   32800    101.25503   -142.74593    65.741528    19.276815   -212.82716 
+   33200    97.691616   -112.33942      65.6407    46.194124   -1766.6266 
+   33600     98.92508   -80.130148    66.951634    80.887209    556.92298 
+   34000    100.03798   -108.23665    67.279003    54.166304   -1814.8718 
+   34400    99.722709   -78.827618    66.909952    82.906505    1165.8056 
+   34800    103.63061   -96.346199    63.358837    65.552749   -1107.3729 
+   35200     101.8862   -102.27943    67.786509    62.388464   -302.68667 
+   35600    100.13402   -127.74167    64.224915    31.698523    82.545283 
+   36000    95.371028   -140.54681    62.893418    13.032857   -2067.3795 
+   36400    94.414731   -55.311766    62.651462    97.116625    1175.4557 
+   36800    98.210629    -78.11667    67.874187    83.143884   -2768.3386 
+   37200    104.41074   -74.965133    66.733494    91.050276    2618.9021 
+   37600    102.60834   -118.49539    67.997417    47.070082   -3807.4432 
+   38000    98.134676   -119.73954    68.111463    41.686068    3065.6292 
+   38400    94.150428   -106.43544    63.828484     46.91865   -3758.2934 
+   38800    98.217332   -128.75227    62.694161    27.334629    2640.2861 
+   39200    98.074978   -84.579023    68.094849    76.773204   -3198.9899 
+   39600    102.11461   -132.45673    64.385846    29.027687    1515.9944 
+   40000     97.92377   -130.67506    67.384102    29.822642     -2705.14 
+Loop time of 128.128 on 1 procs for 40000 steps with 320 atoms
+
+Pair  time (%) = 122.114 (95.3066)
+Bond  time (%) = 1.99746 (1.55896)
+Neigh time (%) = 1.6241 (1.26756)
+Comm  time (%) = 1.58726 (1.23881)
+Outpt time (%) = 0.103604 (0.0808597)
+Other time (%) = 0.701099 (0.547186)
+
+Nlocal:    320 ave 320 max 320 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    6149 ave 6149 max 6149 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    134624 ave 134624 max 134624 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 134624
+Ave neighs/atom = 420.7
+Ave special neighs/atom = 4
+Neighbor list builds = 267
+Dangerous builds = 0
+
+# keep a restart of this, too.
+write_restart 64xmethane-nvt.restart
+# this still has not been relaxed for pressure,
+# but it should be pretty close.
+
diff --git a/tests/data/lammps/hexane_cyclohexane/data.hexane_cyclohexane b/tests/data/lammps/hexane_cyclohexane/data.hexane_cyclohexane
new file mode 100644
index 0000000..f6d1f38
--- /dev/null
+++ b/tests/data/lammps/hexane_cyclohexane/data.hexane_cyclohexane
@@ -0,0 +1,4482 @@
+LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.5 on Wed Feb 24 13:22:30 GMT 2016
+ 684 atoms
+ 666 bonds
+ 1296 angles
+ 1782 dihedrals
+ 0 impropers
+ 2 atom types
+ 2 bond types
+ 3 angle types
+ 3 dihedral types
+ 0 improper types
+ -18.231160 19.210635  xlo xhi
+ -11.499277 10.924223  ylo yhi
+ -15.947147 17.354252  zlo zhi
+
+# Pair Coeffs
+#
+# 1  CT
+# 2  HC
+
+# Bond Coeffs
+#
+# 1  CT-CT
+# 2  CT-HC
+
+# Angle Coeffs
+#
+# 1  CT-CT-CT
+# 2  CT-CT-HC
+# 3  HC-CT-HC
+
+# Dihedral Coeffs
+#
+# 1  CT-CT-CT-CT
+# 2  CT-CT-CT-HC
+# 3  HC-CT-CT-HC
+
+ Masses
+
+ 1 12.011000 # CT
+ 2 1.008000 # HC
+
+ Atoms
+
+1 1 1 -0.120000 -15.616862 -7.752526 -4.260297 # CT CYC
+2 1 1 -0.120000 -15.616862 -7.752526 -2.724298 # CT CYC
+3 1 1 -0.120000 -14.185863 -7.752526 -2.166297 # CT CYC
+4 1 1 -0.120000 -13.369863 -6.576527 -2.724298 # CT CYC
+5 1 1 -0.120000 -13.369863 -6.576527 -4.260297 # CT CYC
+6 1 1 -0.120000 -14.801863 -6.576527 -4.817297 # CT CYC
+7 1 2 0.060000 -16.663862 -7.701527 -4.639297 # HC CYC
+8 1 2 0.060000 -15.187862 -8.711527 -4.632298 # HC CYC
+9 1 2 0.060000 -16.170862 -8.642527 -2.345297 # HC CYC
+10 1 2 0.060000 -16.160862 -6.853527 -2.352297 # HC CYC
+11 1 2 0.060000 -13.682862 -8.711527 -2.431297 # HC CYC
+12 1 2 0.060000 -14.212862 -7.701527 -1.053297 # HC CYC
+13 1 2 0.060000 -12.322863 -6.627526 -2.345297 # HC CYC
+14 1 2 0.060000 -13.798862 -5.617527 -2.352297 # HC CYC
+15 1 2 0.060000 -12.825863 -7.474526 -4.632298 # HC CYC
+16 1 2 0.060000 -12.815863 -5.686526 -4.639297 # HC CYC
+17 1 2 0.060000 -14.774862 -6.627526 -5.931297 # HC CYC
+18 1 2 0.060000 -15.303863 -5.617527 -4.553297 # HC CYC
+19 1 1 -0.180000 -13.474862 -6.357527 -13.192297 # CT HEX
+20 1 1 -0.120000 -11.985863 -6.336526 -12.797297 # CT HEX
+21 1 1 -0.120000 -11.413862 -7.764526 -12.872297 # CT HEX
+22 1 1 -0.120000 -9.925862 -7.743526 -12.478298 # CT HEX
+23 1 2 0.060000 -14.012862 -6.992527 -12.520298 # HC HEX
+24 1 2 0.060000 -13.871862 -5.364527 -13.140297 # HC HEX
+25 1 2 0.060000 -13.573862 -6.728527 -14.190298 # HC HEX
+26 1 2 0.060000 -11.447863 -5.701527 -13.470297 # HC HEX
+27 1 2 0.060000 -11.885862 -5.964527 -11.799297 # HC HEX
+28 1 2 0.060000 -11.951862 -8.399527 -12.200297 # HC HEX
+29 1 2 0.060000 -11.512862 -8.136526 -13.870296 # HC HEX
+30 1 2 0.060000 -9.823862 -7.364527 -11.461298 # HC HEX
+31 1 2 0.060000 -9.376863 -7.096527 -13.163298 # HC HEX
+32 1 1 -0.120000 -9.353863 -9.170527 -12.553297 # CT HEX
+33 1 2 0.060000 -9.454863 -9.549526 -13.569298 # HC HEX
+34 1 2 0.060000 -9.901862 -9.817527 -11.868298 # HC HEX
+35 1 1 -0.180000 -7.866862 -9.149527 -12.159298 # CT HEX
+36 1 2 0.060000 -7.461863 -10.159527 -12.211298 # HC HEX
+37 1 2 0.060000 -7.317863 -8.502526 -12.843298 # HC HEX
+38 1 2 0.060000 -7.764862 -8.770527 -11.142298 # HC HEX
+39 1 1 -0.120000 -15.616862 -7.752526 12.390402 # CT CYC
+40 1 1 -0.120000 -15.616862 -7.752526 13.926402 # CT CYC
+41 1 1 -0.120000 -14.185863 -7.752526 14.484403 # CT CYC
+42 1 1 -0.120000 -13.369863 -6.576527 13.926402 # CT CYC
+43 1 1 -0.120000 -13.369863 -6.576527 12.390402 # CT CYC
+44 1 1 -0.120000 -14.801863 -6.576527 11.833403 # CT CYC
+45 1 2 0.060000 -16.663862 -7.701527 12.011402 # HC CYC
+46 1 2 0.060000 -15.187862 -8.711527 12.018402 # HC CYC
+47 1 2 0.060000 -16.170862 -8.642527 14.305403 # HC CYC
+48 1 2 0.060000 -16.160862 -6.853527 14.298403 # HC CYC
+49 1 2 0.060000 -13.682862 -8.711527 14.219402 # HC CYC
+50 1 2 0.060000 -14.212862 -7.701527 15.597403 # HC CYC
+51 1 2 0.060000 -12.322863 -6.627526 14.305403 # HC CYC
+52 1 2 0.060000 -13.798862 -5.617527 14.298403 # HC CYC
+53 1 2 0.060000 -12.825863 -7.474526 12.018402 # HC CYC
+54 1 2 0.060000 -12.815863 -5.686526 12.011402 # HC CYC
+55 1 2 0.060000 -14.774862 -6.627526 10.719402 # HC CYC
+56 1 2 0.060000 -15.303863 -5.617527 12.097403 # HC CYC
+57 1 1 -0.180000 -13.474862 -6.357527 3.458402 # CT HEX
+58 1 1 -0.120000 -11.985863 -6.336526 3.853403 # CT HEX
+59 1 1 -0.120000 -11.413862 -7.764526 3.778402 # CT HEX
+60 1 1 -0.120000 -9.925862 -7.743526 4.172402 # CT HEX
+61 1 2 0.060000 -14.012862 -6.992527 4.130402 # HC HEX
+62 1 2 0.060000 -13.871862 -5.364527 3.510402 # HC HEX
+63 1 2 0.060000 -13.573862 -6.728527 2.460402 # HC HEX
+64 1 2 0.060000 -11.447863 -5.701527 3.180402 # HC HEX
+65 1 2 0.060000 -11.885862 -5.964527 4.851402 # HC HEX
+66 1 2 0.060000 -11.951862 -8.399527 4.450402 # HC HEX
+67 1 2 0.060000 -11.512862 -8.136526 2.780403 # HC HEX
+68 1 2 0.060000 -9.823862 -7.364527 5.189402 # HC HEX
+69 1 2 0.060000 -9.376863 -7.096527 3.487402 # HC HEX
+70 1 1 -0.120000 -9.353863 -9.170527 4.097402 # CT HEX
+71 1 2 0.060000 -9.454863 -9.549526 3.081402 # HC HEX
+72 1 2 0.060000 -9.901862 -9.817527 4.782403 # HC HEX
+73 1 1 -0.180000 -7.866862 -9.149527 4.491402 # CT HEX
+74 1 2 0.060000 -7.461863 -10.159527 4.439402 # HC HEX
+75 1 2 0.060000 -7.317863 -8.502526 3.807402 # HC HEX
+76 1 2 0.060000 -7.764862 -8.770527 5.508402 # HC HEX
+77 1 1 -0.120000 -15.616862 -0.278026 -4.260297 # CT CYC
+78 1 1 -0.120000 -15.616862 -0.278026 -2.724298 # CT CYC
+79 1 1 -0.120000 -14.185863 -0.278026 -2.166297 # CT CYC
+80 1 1 -0.120000 -13.369863 0.897974 -2.724298 # CT CYC
+81 1 1 -0.120000 -13.369863 0.897974 -4.260297 # CT CYC
+82 1 1 -0.120000 -14.801863 0.897974 -4.817297 # CT CYC
+83 1 2 0.060000 -16.663862 -0.227026 -4.639297 # HC CYC
+84 1 2 0.060000 -15.187862 -1.237026 -4.632298 # HC CYC
+85 1 2 0.060000 -16.170862 -1.168026 -2.345297 # HC CYC
+86 1 2 0.060000 -16.160862 0.620974 -2.352297 # HC CYC
+87 1 2 0.060000 -13.682862 -1.237026 -2.431297 # HC CYC
+88 1 2 0.060000 -14.212862 -0.227026 -1.053297 # HC CYC
+89 1 2 0.060000 -12.322863 0.846974 -2.345297 # HC CYC
+90 1 2 0.060000 -13.798862 1.856974 -2.352297 # HC CYC
+91 1 2 0.060000 -12.825863 -0.000026 -4.632298 # HC CYC
+92 1 2 0.060000 -12.815863 1.787974 -4.639297 # HC CYC
+93 1 2 0.060000 -14.774862 0.846974 -5.931297 # HC CYC
+94 1 2 0.060000 -15.303863 1.856974 -4.553297 # HC CYC
+95 1 1 -0.180000 -13.474862 1.116974 -13.192297 # CT HEX
+96 1 1 -0.120000 -11.985863 1.137974 -12.797297 # CT HEX
+97 1 1 -0.120000 -11.413862 -0.290026 -12.872297 # CT HEX
+98 1 1 -0.120000 -9.925862 -0.269026 -12.478298 # CT HEX
+99 1 2 0.060000 -14.012862 0.481974 -12.520298 # HC HEX
+100 1 2 0.060000 -13.871862 2.109974 -13.140297 # HC HEX
+101 1 2 0.060000 -13.573862 0.745974 -14.190298 # HC HEX
+102 1 2 0.060000 -11.447863 1.772974 -13.470297 # HC HEX
+103 1 2 0.060000 -11.885862 1.509974 -11.799297 # HC HEX
+104 1 2 0.060000 -11.951862 -0.925026 -12.200297 # HC HEX
+105 1 2 0.060000 -11.512862 -0.662026 -13.870296 # HC HEX
+106 1 2 0.060000 -9.823862 0.109974 -11.461298 # HC HEX
+107 1 2 0.060000 -9.376863 0.377974 -13.163298 # HC HEX
+108 1 1 -0.120000 -9.353863 -1.696026 -12.553297 # CT HEX
+109 1 2 0.060000 -9.454863 -2.075027 -13.569298 # HC HEX
+110 1 2 0.060000 -9.901862 -2.343026 -11.868298 # HC HEX
+111 1 1 -0.180000 -7.866862 -1.675026 -12.159298 # CT HEX
+112 1 2 0.060000 -7.461863 -2.685026 -12.211298 # HC HEX
+113 1 2 0.060000 -7.317863 -1.028026 -12.843298 # HC HEX
+114 1 2 0.060000 -7.764862 -1.296026 -11.142298 # HC HEX
+115 1 1 -0.120000 -15.616862 -0.278026 12.390402 # CT CYC
+116 1 1 -0.120000 -15.616862 -0.278026 13.926402 # CT CYC
+117 1 1 -0.120000 -14.185863 -0.278026 14.484403 # CT CYC
+118 1 1 -0.120000 -13.369863 0.897974 13.926402 # CT CYC
+119 1 1 -0.120000 -13.369863 0.897974 12.390402 # CT CYC
+120 1 1 -0.120000 -14.801863 0.897974 11.833403 # CT CYC
+121 1 2 0.060000 -16.663862 -0.227026 12.011402 # HC CYC
+122 1 2 0.060000 -15.187862 -1.237026 12.018402 # HC CYC
+123 1 2 0.060000 -16.170862 -1.168026 14.305403 # HC CYC
+124 1 2 0.060000 -16.160862 0.620974 14.298403 # HC CYC
+125 1 2 0.060000 -13.682862 -1.237026 14.219402 # HC CYC
+126 1 2 0.060000 -14.212862 -0.227026 15.597403 # HC CYC
+127 1 2 0.060000 -12.322863 0.846974 14.305403 # HC CYC
+128 1 2 0.060000 -13.798862 1.856974 14.298403 # HC CYC
+129 1 2 0.060000 -12.825863 -0.000026 12.018402 # HC CYC
+130 1 2 0.060000 -12.815863 1.787974 12.011402 # HC CYC
+131 1 2 0.060000 -14.774862 0.846974 10.719402 # HC CYC
+132 1 2 0.060000 -15.303863 1.856974 12.097403 # HC CYC
+133 1 1 -0.180000 -13.474862 1.116974 3.458402 # CT HEX
+134 1 1 -0.120000 -11.985863 1.137974 3.853403 # CT HEX
+135 1 1 -0.120000 -11.413862 -0.290026 3.778402 # CT HEX
+136 1 1 -0.120000 -9.925862 -0.269026 4.172402 # CT HEX
+137 1 2 0.060000 -14.012862 0.481974 4.130402 # HC HEX
+138 1 2 0.060000 -13.871862 2.109974 3.510402 # HC HEX
+139 1 2 0.060000 -13.573862 0.745974 2.460402 # HC HEX
+140 1 2 0.060000 -11.447863 1.772974 3.180402 # HC HEX
+141 1 2 0.060000 -11.885862 1.509974 4.851402 # HC HEX
+142 1 2 0.060000 -11.951862 -0.925026 4.450402 # HC HEX
+143 1 2 0.060000 -11.512862 -0.662026 2.780403 # HC HEX
+144 1 2 0.060000 -9.823862 0.109974 5.189402 # HC HEX
+145 1 2 0.060000 -9.376863 0.377974 3.487402 # HC HEX
+146 1 1 -0.120000 -9.353863 -1.696026 4.097402 # CT HEX
+147 1 2 0.060000 -9.454863 -2.075027 3.081402 # HC HEX
+148 1 2 0.060000 -9.901862 -2.343026 4.782403 # HC HEX
+149 1 1 -0.180000 -7.866862 -1.675026 4.491402 # CT HEX
+150 1 2 0.060000 -7.461863 -2.685026 4.439402 # HC HEX
+151 1 2 0.060000 -7.317863 -1.028026 3.807402 # HC HEX
+152 1 2 0.060000 -7.764862 -1.296026 5.508402 # HC HEX
+153 1 1 -0.120000 -15.616862 7.196474 -4.260297 # CT CYC
+154 1 1 -0.120000 -15.616862 7.196474 -2.724298 # CT CYC
+155 1 1 -0.120000 -14.185863 7.196474 -2.166297 # CT CYC
+156 1 1 -0.120000 -13.369863 8.372474 -2.724298 # CT CYC
+157 1 1 -0.120000 -13.369863 8.372474 -4.260297 # CT CYC
+158 1 1 -0.120000 -14.801863 8.372474 -4.817297 # CT CYC
+159 1 2 0.060000 -16.663862 7.247474 -4.639297 # HC CYC
+160 1 2 0.060000 -15.187862 6.237474 -4.632298 # HC CYC
+161 1 2 0.060000 -16.170862 6.306474 -2.345297 # HC CYC
+162 1 2 0.060000 -16.160862 8.095474 -2.352297 # HC CYC
+163 1 2 0.060000 -13.682862 6.237474 -2.431297 # HC CYC
+164 1 2 0.060000 -14.212862 7.247474 -1.053297 # HC CYC
+165 1 2 0.060000 -12.322863 8.321474 -2.345297 # HC CYC
+166 1 2 0.060000 -13.798862 9.331474 -2.352297 # HC CYC
+167 1 2 0.060000 -12.825863 7.474474 -4.632298 # HC CYC
+168 1 2 0.060000 -12.815863 9.262474 -4.639297 # HC CYC
+169 1 2 0.060000 -14.774862 8.321474 -5.931297 # HC CYC
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+
diff --git a/tests/data/lammps/hexane_cyclohexane/hexane_cyclohexane_nvt_20ps.lammpstrj b/tests/data/lammps/hexane_cyclohexane/hexane_cyclohexane_nvt_20ps.lammpstrj
new file mode 100644
index 0000000..234d968
--- /dev/null
+++ b/tests/data/lammps/hexane_cyclohexane/hexane_cyclohexane_nvt_20ps.lammpstrj
@@ -0,0 +1,139293 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+684
+ITEM: BOX BOUNDS pp pp pp
+-18.2312 19.2106
+-11.4993 10.9242
+-15.9471 17.3543
+ITEM: ATOMS id type x y z ix iy iz 
+19 1 -13.4749 -6.35753 -13.1923 0 0 0 
+20 1 -11.9859 -6.33653 -12.7973 0 0 0 
+21 1 -11.4139 -7.76453 -12.8723 0 0 0 
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diff --git a/tests/data/lammps/hexane_cyclohexane/in.hexane_cyclohexane_nvt b/tests/data/lammps/hexane_cyclohexane/in.hexane_cyclohexane_nvt
new file mode 100644
index 0000000..50a3f86
--- /dev/null
+++ b/tests/data/lammps/hexane_cyclohexane/in.hexane_cyclohexane_nvt
@@ -0,0 +1,52 @@
+# input script for topotools tutorial step 2d
+units real
+boundary p p p
+atom_style full
+
+read_data data.hexane_cyclohexane
+
+# interaction styles
+pair_style lj/cut/coul/cut 12.0
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+pair_modify mix geometric tail yes
+
+# OPLS considers 1-4 interactions with 50%. 
+special_bonds lj/coul 0.0 0.0 0.5
+
+# force field parameters
+# missing nonbonded parameters are inferred from mixing.
+pair_coeff   1 1  0.066  3.50     # CT
+pair_coeff   2 2  0.03  2.50     # HC
+bond_coeff   1   268.0  1.529    # CT-CT
+bond_coeff   2   340.0  1.090    # CT-HC
+angle_coeff  1    58.35 112.7    # CT-CT-CT
+angle_coeff  2    37.5  110.7    # CT-CT-HC
+angle_coeff  3    33.0  107.8    # HC-CT-HC
+dihedral_coeff 1 1.740 -0.157 0.279 0.00 # CT-CT-CT-CT
+dihedral_coeff 2 0.000 0.000 0.366 0.000 # CT-CT-CT-HC
+dihedral_coeff 3 0.000 0.000 0.318 0.000 # HC-CT-CT-HC
+
+timestep 0.25
+reset_timestep 0
+neigh_modify every 10 delay 20 check yes
+thermo 400
+thermo_style multi
+
+fix 1 all nvt temp 300.0 300.0 100.0
+
+# equilibration trajectory
+dump 1 all custom 400 hexane_cyclohexane_nvt_20ps.lammpstrj id type x y z ix iy iz
+# dump_modify 1 unwrap yes
+
+log log.hexane_cyclohexane_nvt-thermo_style_multi
+
+# 20.0ps
+run 80000
+
+# keep a restart of this, too.
+write_restart hexane_cyclohexane_nvt.restart
+# this still has not been relaxed for pressure,
+# but it should be pretty close.
+
diff --git a/tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt b/tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt
new file mode 100644
index 0000000..f3c9da3
--- /dev/null
+++ b/tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt
@@ -0,0 +1,68 @@
+LAMMPS (14 May 2016)
+# input script for topotools tutorial step 2d
+units real
+boundary p p p
+atom_style full
+
+read_data data.hexane_cyclohexane
+  orthogonal box = (-18.2312 -11.4993 -15.9471) to (19.2106 10.9242 17.3543)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  684 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  reading bonds ...
+  666 bonds
+  reading angles ...
+  1296 angles
+  reading dihedrals ...
+  1782 dihedrals
+  4 = max # of 1-2 neighbors
+  6 = max # of 1-3 neighbors
+  12 = max # of 1-4 neighbors
+  16 = max # of special neighbors
+
+# interaction styles
+pair_style lj/cut/coul/cut 12.0
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+pair_modify mix geometric tail yes
+
+# OPLS considers 1-4 interactions with 50%.
+special_bonds lj/coul 0.0 0.0 0.5
+  4 = max # of 1-2 neighbors
+  6 = max # of 1-3 neighbors
+  12 = max # of 1-4 neighbors
+  16 = max # of special neighbors
+
+# force field parameters
+# missing nonbonded parameters are inferred from mixing.
+pair_coeff   1 1  0.066  3.50     # CT
+pair_coeff   2 2  0.03  2.50     # HC
+bond_coeff   1   268.0  1.529    # CT-CT
+bond_coeff   2   340.0  1.090    # CT-HC
+angle_coeff  1    58.35 112.7    # CT-CT-CT
+angle_coeff  2    37.5  110.7    # CT-CT-HC
+angle_coeff  3    33.0  107.8    # HC-CT-HC
+dihedral_coeff 1 1.740 -0.157 0.279 0.00 # CT-CT-CT-CT
+dihedral_coeff 2 0.000 0.000 0.366 0.000 # CT-CT-CT-HC
+dihedral_coeff 3 0.000 0.000 0.318 0.000 # HC-CT-CT-HC
+
+timestep 0.25
+reset_timestep 0
+neigh_modify every 10 delay 20 check yes
+thermo 400
+thermo_style multi
+
+fix 1 all nvt temp 300.0 300.0 100.0
+
+# equilibration trajectory
+dump 1 all custom 400 hexane_cyclohexane_nvt_20ps.lammpstrj id type x y z ix iy iz
+# dump_modify 1 unwrap yes
+
+log log.hexane_cyclohexane_nvt-thermo_style_multi
diff --git a/tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt-thermo_style_multi b/tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt-thermo_style_multi
new file mode 100644
index 0000000..7908b01
--- /dev/null
+++ b/tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt-thermo_style_multi
@@ -0,0 +1,1040 @@
+
+# 20.0ps
+run 80000
+Neighbor list info ...
+  1 neighbor list requests
+  update every 10 steps, delay 20 steps, check yes
+  master list distance cutoff = 14
+Memory usage per processor = 15.0216 Mbytes
+---------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
+TotEng   =       360.5697 KinEng   =         0.0000 Temp     =         0.0000 
+PotEng   =       360.5697 E_bond   =        66.0086 E_angle  =        35.1566 
+E_dihed  =       140.7562 E_impro  =         0.0000 E_vdwl   =         6.5533 
+E_coul   =       112.0949 E_long   =         0.0000 Press    =     -1716.2716 
+---------------- Step      400 ----- CPU =      1.0376 (sec) ----------------
+TotEng   =       372.0220 KinEng   =        92.1936 Temp     =        45.2841 
+PotEng   =       279.8285 E_bond   =         7.9590 E_angle  =        21.5937 
+E_dihed  =       140.1679 E_impro  =         0.0000 E_vdwl   =         1.8559 
+E_coul   =       108.2519 E_long   =         0.0000 Press    =      -426.0062 
+---------------- Step      800 ----- CPU =      2.0178 (sec) ----------------
+TotEng   =       410.0533 KinEng   =        28.4686 Temp     =        13.9833 
+PotEng   =       381.5848 E_bond   =        77.5764 E_angle  =        49.5402 
+E_dihed  =       140.5514 E_impro  =         0.0000 E_vdwl   =        -4.8874 
+E_coul   =       118.8041 E_long   =         0.0000 Press    =      2801.9845 
+---------------- Step     1200 ----- CPU =      3.0129 (sec) ----------------
+TotEng   =       465.5500 KinEng   =       136.8993 Temp     =        67.2429 
+PotEng   =       328.6506 E_bond   =        17.2286 E_angle  =        47.6780 
+E_dihed  =       139.6918 E_impro  =         0.0000 E_vdwl   =       -10.1363 
+E_coul   =       134.1885 E_long   =         0.0000 Press    =      -654.6711 
+---------------- Step     1600 ----- CPU =      3.9906 (sec) ----------------
+TotEng   =       521.7675 KinEng   =        53.7450 Temp     =        26.3987 
+PotEng   =       468.0225 E_bond   =       150.0143 E_angle  =        56.9433 
+E_dihed  =       139.1072 E_impro  =         0.0000 E_vdwl   =       -10.4870 
+E_coul   =       132.4446 E_long   =         0.0000 Press    =     -5327.6353 
+---------------- Step     2000 ----- CPU =      4.9821 (sec) ----------------
+TotEng   =       561.5163 KinEng   =       272.7391 Temp     =       133.9653 
+PotEng   =       288.7772 E_bond   =        34.1193 E_angle  =        30.7111 
+E_dihed  =       141.4484 E_impro  =         0.0000 E_vdwl   =        -9.9798 
+E_coul   =        92.4782 E_long   =         0.0000 Press    =     -1095.7801 
+---------------- Step     2400 ----- CPU =      5.9687 (sec) ----------------
+TotEng   =       680.5375 KinEng   =       144.2218 Temp     =        70.8396 
+PotEng   =       536.3157 E_bond   =       206.2767 E_angle  =        87.1007 
+E_dihed  =       143.7577 E_impro  =         0.0000 E_vdwl   =        -3.8406 
+E_coul   =       103.0212 E_long   =         0.0000 Press    =      7809.3330 
+---------------- Step     2800 ----- CPU =      6.9502 (sec) ----------------
+TotEng   =       788.9724 KinEng   =       401.5534 Temp     =       197.2369 
+PotEng   =       387.4190 E_bond   =       126.1057 E_angle  =        69.3156 
+E_dihed  =       142.4191 E_impro  =         0.0000 E_vdwl   =        -5.9923 
+E_coul   =        55.5710 E_long   =         0.0000 Press    =       510.5773 
+---------------- Step     3200 ----- CPU =      7.9309 (sec) ----------------
+TotEng   =      1036.0949 KinEng   =       323.4651 Temp     =       158.8811 
+PotEng   =       712.6299 E_bond   =       303.9842 E_angle  =       139.2864 
+E_dihed  =       144.9664 E_impro  =         0.0000 E_vdwl   =         5.6246 
+E_coul   =       118.7683 E_long   =         0.0000 Press    =     -6496.1061 
+---------------- Step     3600 ----- CPU =      8.9075 (sec) ----------------
+TotEng   =      1168.4874 KinEng   =       723.6453 Temp     =       355.4436 
+PotEng   =       444.8420 E_bond   =       133.8541 E_angle  =       122.2859 
+E_dihed  =       151.2807 E_impro  =         0.0000 E_vdwl   =       -20.5530 
+E_coul   =        57.9745 E_long   =         0.0000 Press    =      -368.5690 
+---------------- Step     4000 ----- CPU =      9.8720 (sec) ----------------
+TotEng   =      1186.5722 KinEng   =       693.5302 Temp     =       340.6515 
+PotEng   =       493.0420 E_bond   =       302.7107 E_angle  =       130.5411 
+E_dihed  =       142.1337 E_impro  =         0.0000 E_vdwl   =       -28.6937 
+E_coul   =       -53.6498 E_long   =         0.0000 Press    =      8878.6097 
+---------------- Step     4400 ----- CPU =     10.8253 (sec) ----------------
+TotEng   =      1309.9792 KinEng   =       682.2404 Temp     =       335.1062 
+PotEng   =       627.7388 E_bond   =       198.9223 E_angle  =       207.9429 
+E_dihed  =       184.7534 E_impro  =         0.0000 E_vdwl   =       -28.4442 
+E_coul   =        64.5643 E_long   =         0.0000 Press    =      4542.0209 
+---------------- Step     4800 ----- CPU =     11.7816 (sec) ----------------
+TotEng   =      1305.9390 KinEng   =       648.7709 Temp     =       318.6665 
+PotEng   =       657.1680 E_bond   =       194.3837 E_angle  =       191.6222 
+E_dihed  =       187.8107 E_impro  =         0.0000 E_vdwl   =       -29.2566 
+E_coul   =       112.6081 E_long   =         0.0000 Press    =     -5877.6513 
+---------------- Step     5200 ----- CPU =     12.7307 (sec) ----------------
+TotEng   =      1125.5646 KinEng   =       506.5249 Temp     =       248.7974 
+PotEng   =       619.0397 E_bond   =       205.1604 E_angle  =       302.5194 
+E_dihed  =       166.5583 E_impro  =         0.0000 E_vdwl   =       -16.1627 
+E_coul   =       -39.0357 E_long   =         0.0000 Press    =     -5606.6648 
+---------------- Step     5600 ----- CPU =     13.6772 (sec) ----------------
+TotEng   =      1192.3010 KinEng   =       525.1934 Temp     =       257.9670 
+PotEng   =       667.1076 E_bond   =       251.9640 E_angle  =       201.4564 
+E_dihed  =       193.4197 E_impro  =         0.0000 E_vdwl   =        -5.1324 
+E_coul   =        25.3999 E_long   =         0.0000 Press    =     -5189.1406 
+---------------- Step     6000 ----- CPU =     14.6275 (sec) ----------------
+TotEng   =      1284.3957 KinEng   =       551.2969 Temp     =       270.7887 
+PotEng   =       733.0987 E_bond   =       283.8204 E_angle  =       219.3186 
+E_dihed  =       169.9180 E_impro  =         0.0000 E_vdwl   =       -21.7505 
+E_coul   =        81.7922 E_long   =         0.0000 Press    =      1276.5980 
+---------------- Step     6400 ----- CPU =     15.5878 (sec) ----------------
+TotEng   =      1260.6863 KinEng   =       736.1250 Temp     =       361.5735 
+PotEng   =       524.5614 E_bond   =       134.2091 E_angle  =       195.4683 
+E_dihed  =       156.7733 E_impro  =         0.0000 E_vdwl   =       -16.9174 
+E_coul   =        55.0280 E_long   =         0.0000 Press    =      4154.3520 
+---------------- Step     6800 ----- CPU =     16.5560 (sec) ----------------
+TotEng   =      1215.6675 KinEng   =       598.1989 Temp     =       293.8262 
+PotEng   =       617.4686 E_bond   =       192.3814 E_angle  =       193.0412 
+E_dihed  =       195.1145 E_impro  =         0.0000 E_vdwl   =       -22.1515 
+E_coul   =        59.0829 E_long   =         0.0000 Press    =      2313.5219 
+---------------- Step     7200 ----- CPU =     17.5938 (sec) ----------------
+TotEng   =      1243.7873 KinEng   =       634.3463 Temp     =       311.5813 
+PotEng   =       609.4410 E_bond   =       214.5067 E_angle  =       141.1368 
+E_dihed  =       170.0165 E_impro  =         0.0000 E_vdwl   =       -26.8030 
+E_coul   =       110.5839 E_long   =         0.0000 Press    =      1148.2949 
+---------------- Step     7600 ----- CPU =     18.8471 (sec) ----------------
+TotEng   =      1192.7487 KinEng   =       569.9902 Temp     =       279.9706 
+PotEng   =       622.7585 E_bond   =       246.9255 E_angle  =       140.9507 
+E_dihed  =       218.0760 E_impro  =         0.0000 E_vdwl   =       -30.1691 
+E_coul   =        46.9754 E_long   =         0.0000 Press    =      -531.0773 
+---------------- Step     8000 ----- CPU =     20.1468 (sec) ----------------
+TotEng   =      1299.9998 KinEng   =       671.9582 Temp     =       330.0557 
+PotEng   =       628.0416 E_bond   =       196.1806 E_angle  =       197.2491 
+E_dihed  =       184.6667 E_impro  =         0.0000 E_vdwl   =       -30.0754 
+E_coul   =        80.0205 E_long   =         0.0000 Press    =     -3747.3031 
+---------------- Step     8400 ----- CPU =     21.1478 (sec) ----------------
+TotEng   =      1276.2350 KinEng   =       561.4768 Temp     =       275.7889 
+PotEng   =       714.7582 E_bond   =       275.9852 E_angle  =       254.1799 
+E_dihed  =       204.0181 E_impro  =         0.0000 E_vdwl   =       -40.9952 
+E_coul   =        21.5702 E_long   =         0.0000 Press    =     -3305.5538 
+---------------- Step     8800 ----- CPU =     22.1899 (sec) ----------------
+TotEng   =      1291.3557 KinEng   =       507.0624 Temp     =       249.0614 
+PotEng   =       784.2934 E_bond   =       284.9627 E_angle  =       201.0934 
+E_dihed  =       230.9701 E_impro  =         0.0000 E_vdwl   =       -20.7353 
+E_coul   =        88.0025 E_long   =         0.0000 Press    =     -2299.3971 
+---------------- Step     9200 ----- CPU =     23.2467 (sec) ----------------
+TotEng   =      1222.5079 KinEng   =       680.2034 Temp     =       334.1056 
+PotEng   =       542.3045 E_bond   =       158.0497 E_angle  =       214.3107 
+E_dihed  =       157.8771 E_impro  =         0.0000 E_vdwl   =       -45.1311 
+E_coul   =        57.1981 E_long   =         0.0000 Press    =       460.0286 
+---------------- Step     9600 ----- CPU =     24.5371 (sec) ----------------
+TotEng   =      1209.3885 KinEng   =       720.0956 Temp     =       353.7001 
+PotEng   =       489.2930 E_bond   =       137.4631 E_angle  =       139.1680 
+E_dihed  =       150.8043 E_impro  =         0.0000 E_vdwl   =       -33.9195 
+E_coul   =        95.7771 E_long   =         0.0000 Press    =       448.3182 
+---------------- Step    10000 ----- CPU =     25.5332 (sec) ----------------
+TotEng   =      1151.8520 KinEng   =       508.2855 Temp     =       249.6621 
+PotEng   =       643.5665 E_bond   =       246.5778 E_angle  =       169.8408 
+E_dihed  =       198.4151 E_impro  =         0.0000 E_vdwl   =       -16.7861 
+E_coul   =        45.5189 E_long   =         0.0000 Press    =      4929.6828 
+---------------- Step    10400 ----- CPU =     26.5023 (sec) ----------------
+TotEng   =      1217.0452 KinEng   =       667.9704 Temp     =       328.0970 
+PotEng   =       549.0748 E_bond   =       145.0257 E_angle  =       203.0904 
+E_dihed  =       165.6512 E_impro  =         0.0000 E_vdwl   =         0.4183 
+E_coul   =        34.8892 E_long   =         0.0000 Press    =      6171.9267 
+---------------- Step    10800 ----- CPU =     27.4653 (sec) ----------------
+TotEng   =      1274.3690 KinEng   =       666.6619 Temp     =       327.4543 
+PotEng   =       607.7071 E_bond   =       209.3653 E_angle  =       190.9361 
+E_dihed  =       180.9308 E_impro  =         0.0000 E_vdwl   =        -3.6721 
+E_coul   =        30.1470 E_long   =         0.0000 Press    =      -471.3043 
+---------------- Step    11200 ----- CPU =     28.4547 (sec) ----------------
+TotEng   =      1209.4350 KinEng   =       688.3360 Temp     =       338.1002 
+PotEng   =       521.0990 E_bond   =       182.7084 E_angle  =       223.9984 
+E_dihed  =       169.4764 E_impro  =         0.0000 E_vdwl   =        -5.8412 
+E_coul   =       -49.2430 E_long   =         0.0000 Press    =     -2281.9174 
+---------------- Step    11600 ----- CPU =     29.4400 (sec) ----------------
+TotEng   =      1245.1276 KinEng   =       487.5843 Temp     =       239.4940 
+PotEng   =       757.5434 E_bond   =       244.2586 E_angle  =       251.3084 
+E_dihed  =       216.3677 E_impro  =         0.0000 E_vdwl   =        -9.3899 
+E_coul   =        54.9986 E_long   =         0.0000 Press    =     -2347.1993 
+---------------- Step    12000 ----- CPU =     30.4791 (sec) ----------------
+TotEng   =      1190.1519 KinEng   =       489.2541 Temp     =       240.3142 
+PotEng   =       700.8978 E_bond   =       213.3352 E_angle  =       258.1722 
+E_dihed  =       213.2369 E_impro  =         0.0000 E_vdwl   =       -18.9479 
+E_coul   =        35.1014 E_long   =         0.0000 Press    =     -4634.5186 
+---------------- Step    12400 ----- CPU =     31.4961 (sec) ----------------
+TotEng   =      1188.5808 KinEng   =       663.1159 Temp     =       325.7125 
+PotEng   =       525.4650 E_bond   =       173.5881 E_angle  =       211.2099 
+E_dihed  =       171.0030 E_impro  =         0.0000 E_vdwl   =       -22.4723 
+E_coul   =        -7.8637 E_long   =         0.0000 Press    =       615.0742 
+---------------- Step    12800 ----- CPU =     32.5233 (sec) ----------------
+TotEng   =      1299.6322 KinEng   =       467.7174 Temp     =       229.7357 
+PotEng   =       831.9148 E_bond   =       368.8231 E_angle  =       245.8115 
+E_dihed  =       192.5735 E_impro  =         0.0000 E_vdwl   =        -6.2864 
+E_coul   =        30.9931 E_long   =         0.0000 Press    =      3941.1493 
+---------------- Step    13200 ----- CPU =     33.6752 (sec) ----------------
+TotEng   =      1324.6490 KinEng   =       832.3644 Temp     =       408.8448 
+PotEng   =       492.2846 E_bond   =       113.8363 E_angle  =       193.7984 
+E_dihed  =       175.2226 E_impro  =         0.0000 E_vdwl   =        -6.3741 
+E_coul   =        15.8014 E_long   =         0.0000 Press    =        18.5451 
+---------------- Step    13600 ----- CPU =     34.9077 (sec) ----------------
+TotEng   =      1275.2164 KinEng   =       602.3828 Temp     =       295.8813 
+PotEng   =       672.8337 E_bond   =       197.2499 E_angle  =       226.4359 
+E_dihed  =       202.7883 E_impro  =         0.0000 E_vdwl   =        23.7996 
+E_coul   =        22.5599 E_long   =         0.0000 Press    =       997.8019 
+---------------- Step    14000 ----- CPU =     36.0175 (sec) ----------------
+TotEng   =      1332.5234 KinEng   =       531.1582 Temp     =       260.8969 
+PotEng   =       801.3652 E_bond   =       225.5548 E_angle  =       206.5182 
+E_dihed  =       190.4186 E_impro  =         0.0000 E_vdwl   =        45.5218 
+E_coul   =       133.3518 E_long   =         0.0000 Press    =     -1304.4643 
+---------------- Step    14400 ----- CPU =     37.1023 (sec) ----------------
+TotEng   =      1277.9008 KinEng   =       543.1066 Temp     =       266.7658 
+PotEng   =       734.7941 E_bond   =       207.5871 E_angle  =       215.2769 
+E_dihed  =       182.1997 E_impro  =         0.0000 E_vdwl   =        40.5893 
+E_coul   =        89.1412 E_long   =         0.0000 Press    =     -1375.7212 
+---------------- Step    14800 ----- CPU =     38.1807 (sec) ----------------
+TotEng   =      1335.6294 KinEng   =       706.6417 Temp     =       347.0917 
+PotEng   =       628.9876 E_bond   =       136.8845 E_angle  =       171.2716 
+E_dihed  =       200.9225 E_impro  =         0.0000 E_vdwl   =        25.5415 
+E_coul   =        94.3676 E_long   =         0.0000 Press    =      2181.6274 
+---------------- Step    15200 ----- CPU =     39.2515 (sec) ----------------
+TotEng   =      1345.6378 KinEng   =       698.1888 Temp     =       342.9398 
+PotEng   =       647.4490 E_bond   =       163.2070 E_angle  =       241.0985 
+E_dihed  =       187.3986 E_impro  =         0.0000 E_vdwl   =         9.2402 
+E_coul   =        46.5046 E_long   =         0.0000 Press    =      3559.6742 
+---------------- Step    15600 ----- CPU =     40.3165 (sec) ----------------
+TotEng   =      1370.1643 KinEng   =       690.7741 Temp     =       339.2978 
+PotEng   =       679.3902 E_bond   =       184.2271 E_angle  =       250.1631 
+E_dihed  =       182.8907 E_impro  =         0.0000 E_vdwl   =         1.6446 
+E_coul   =        60.4647 E_long   =         0.0000 Press    =     -1208.7021 
+---------------- Step    16000 ----- CPU =     41.8902 (sec) ----------------
+TotEng   =      1365.3215 KinEng   =       599.7690 Temp     =       294.5975 
+PotEng   =       765.5525 E_bond   =       206.0579 E_angle  =       246.9366 
+E_dihed  =       204.7174 E_impro  =         0.0000 E_vdwl   =         0.9956 
+E_coul   =       106.8450 E_long   =         0.0000 Press    =       319.8231 
+---------------- Step    16400 ----- CPU =     43.5448 (sec) ----------------
+TotEng   =      1326.1218 KinEng   =       620.7920 Temp     =       304.9237 
+PotEng   =       705.3298 E_bond   =       143.7963 E_angle  =       247.0753 
+E_dihed  =       198.6772 E_impro  =         0.0000 E_vdwl   =         4.9812 
+E_coul   =       110.7998 E_long   =         0.0000 Press    =     -1201.2784 
+---------------- Step    16800 ----- CPU =     44.6307 (sec) ----------------
+TotEng   =      1327.6643 KinEng   =       484.1091 Temp     =       237.7871 
+PotEng   =       843.5552 E_bond   =       218.2333 E_angle  =       278.0645 
+E_dihed  =       216.5748 E_impro  =         0.0000 E_vdwl   =        16.9920 
+E_coul   =       113.6906 E_long   =         0.0000 Press    =     -2249.1547 
+---------------- Step    17200 ----- CPU =     45.6888 (sec) ----------------
+TotEng   =      1322.0669 KinEng   =       601.7384 Temp     =       295.5648 
+PotEng   =       720.3286 E_bond   =       161.4829 E_angle  =       252.4950 
+E_dihed  =       213.2029 E_impro  =         0.0000 E_vdwl   =        12.9907 
+E_coul   =        80.1571 E_long   =         0.0000 Press    =       491.7506 
+---------------- Step    17600 ----- CPU =     46.8867 (sec) ----------------
+TotEng   =      1306.7075 KinEng   =       644.4125 Temp     =       316.5257 
+PotEng   =       662.2949 E_bond   =       176.1373 E_angle  =       244.3074 
+E_dihed  =       202.1520 E_impro  =         0.0000 E_vdwl   =         1.2740 
+E_coul   =        38.4241 E_long   =         0.0000 Press    =      3057.6153 
+---------------- Step    18000 ----- CPU =     47.9627 (sec) ----------------
+TotEng   =      1269.4685 KinEng   =       694.9925 Temp     =       341.3698 
+PotEng   =       574.4760 E_bond   =       159.6916 E_angle  =       180.7939 
+E_dihed  =       207.2526 E_impro  =         0.0000 E_vdwl   =         1.6737 
+E_coul   =        25.0642 E_long   =         0.0000 Press    =      -425.3984 
+---------------- Step    18400 ----- CPU =     48.9661 (sec) ----------------
+TotEng   =      1240.2790 KinEng   =       553.9256 Temp     =       272.0799 
+PotEng   =       686.3534 E_bond   =       215.2363 E_angle  =       233.0946 
+E_dihed  =       197.1649 E_impro  =         0.0000 E_vdwl   =        12.5643 
+E_coul   =        28.2933 E_long   =         0.0000 Press    =      2846.6803 
+---------------- Step    18800 ----- CPU =     50.1063 (sec) ----------------
+TotEng   =      1283.4207 KinEng   =       631.2280 Temp     =       310.0497 
+PotEng   =       652.1927 E_bond   =       145.2124 E_angle  =       231.5475 
+E_dihed  =       204.6233 E_impro  =         0.0000 E_vdwl   =        -3.2066 
+E_coul   =        74.0162 E_long   =         0.0000 Press    =      -569.6439 
+---------------- Step    19200 ----- CPU =     51.5489 (sec) ----------------
+TotEng   =      1316.8972 KinEng   =       566.6460 Temp     =       278.3279 
+PotEng   =       750.2513 E_bond   =       213.0966 E_angle  =       239.5749 
+E_dihed  =       215.1747 E_impro  =         0.0000 E_vdwl   =        -8.3550 
+E_coul   =        90.7600 E_long   =         0.0000 Press    =     -3099.1012 
+---------------- Step    19600 ----- CPU =     53.0289 (sec) ----------------
+TotEng   =      1319.8681 KinEng   =       565.8587 Temp     =       277.9412 
+PotEng   =       754.0094 E_bond   =       196.2189 E_angle  =       276.8519 
+E_dihed  =       212.3897 E_impro  =         0.0000 E_vdwl   =        -2.9121 
+E_coul   =        71.4611 E_long   =         0.0000 Press    =       390.0144 
+---------------- Step    20000 ----- CPU =     54.8808 (sec) ----------------
+TotEng   =      1330.0228 KinEng   =       605.3075 Temp     =       297.3179 
+PotEng   =       724.7152 E_bond   =       192.8748 E_angle  =       237.8776 
+E_dihed  =       208.5285 E_impro  =         0.0000 E_vdwl   =         0.8222 
+E_coul   =        84.6122 E_long   =         0.0000 Press    =     -1889.8625 
+---------------- Step    20400 ----- CPU =     56.3629 (sec) ----------------
+TotEng   =      1320.4706 KinEng   =       605.4670 Temp     =       297.3962 
+PotEng   =       715.0036 E_bond   =       182.3794 E_angle  =       244.8180 
+E_dihed  =       199.0873 E_impro  =         0.0000 E_vdwl   =        -3.4511 
+E_coul   =        92.1699 E_long   =         0.0000 Press    =       465.8651 
+---------------- Step    20800 ----- CPU =     57.8274 (sec) ----------------
+TotEng   =      1311.2543 KinEng   =       611.2510 Temp     =       300.2373 
+PotEng   =       700.0033 E_bond   =       170.7569 E_angle  =       245.1003 
+E_dihed  =       193.2845 E_impro  =         0.0000 E_vdwl   =        -3.2486 
+E_coul   =        94.1103 E_long   =         0.0000 Press    =       699.1620 
+---------------- Step    21200 ----- CPU =     58.9724 (sec) ----------------
+TotEng   =      1304.8966 KinEng   =       631.4639 Temp     =       310.1655 
+PotEng   =       673.4326 E_bond   =       169.7825 E_angle  =       233.5806 
+E_dihed  =       187.5139 E_impro  =         0.0000 E_vdwl   =        -8.2914 
+E_coul   =        90.8471 E_long   =         0.0000 Press    =      1827.4528 
+---------------- Step    21600 ----- CPU =     60.1153 (sec) ----------------
+TotEng   =      1286.7237 KinEng   =       571.6662 Temp     =       280.7938 
+PotEng   =       715.0575 E_bond   =       193.8915 E_angle  =       247.4609 
+E_dihed  =       209.1796 E_impro  =         0.0000 E_vdwl   =        -7.1845 
+E_coul   =        71.7100 E_long   =         0.0000 Press    =      -274.9318 
+---------------- Step    22000 ----- CPU =     61.1956 (sec) ----------------
+TotEng   =      1326.1010 KinEng   =       609.7754 Temp     =       299.5124 
+PotEng   =       716.3256 E_bond   =       163.2092 E_angle  =       252.8430 
+E_dihed  =       222.6613 E_impro  =         0.0000 E_vdwl   =       -13.1500 
+E_coul   =        90.7623 E_long   =         0.0000 Press    =     -1301.9268 
+---------------- Step    22400 ----- CPU =     62.2343 (sec) ----------------
+TotEng   =      1339.6402 KinEng   =       616.7488 Temp     =       302.9377 
+PotEng   =       722.8914 E_bond   =       217.3206 E_angle  =       232.3151 
+E_dihed  =       203.5035 E_impro  =         0.0000 E_vdwl   =       -17.5813 
+E_coul   =        87.3334 E_long   =         0.0000 Press    =      -766.2683 
+---------------- Step    22800 ----- CPU =     63.3394 (sec) ----------------
+TotEng   =      1310.3592 KinEng   =       646.4030 Temp     =       317.5034 
+PotEng   =       663.9562 E_bond   =       164.9711 E_angle  =       230.4630 
+E_dihed  =       200.9454 E_impro  =         0.0000 E_vdwl   =       -14.0252 
+E_coul   =        81.6019 E_long   =         0.0000 Press    =      -797.5870 
+---------------- Step    23200 ----- CPU =     64.3619 (sec) ----------------
+TotEng   =      1277.9295 KinEng   =       600.9684 Temp     =       295.1866 
+PotEng   =       676.9611 E_bond   =       176.5035 E_angle  =       239.5676 
+E_dihed  =       197.4891 E_impro  =         0.0000 E_vdwl   =        -8.7647 
+E_coul   =        72.1656 E_long   =         0.0000 Press    =      2123.7465 
+---------------- Step    23600 ----- CPU =     65.3961 (sec) ----------------
+TotEng   =      1306.8865 KinEng   =       618.9301 Temp     =       304.0091 
+PotEng   =       687.9564 E_bond   =       144.6316 E_angle  =       258.9037 
+E_dihed  =       192.1544 E_impro  =         0.0000 E_vdwl   =        -1.1972 
+E_coul   =        93.4640 E_long   =         0.0000 Press    =      1090.2269 
+---------------- Step    24000 ----- CPU =     66.4868 (sec) ----------------
+TotEng   =      1320.8529 KinEng   =       608.4967 Temp     =       298.8844 
+PotEng   =       712.3562 E_bond   =       188.1960 E_angle  =       261.1821 
+E_dihed  =       200.5228 E_impro  =         0.0000 E_vdwl   =        -9.1071 
+E_coul   =        71.5624 E_long   =         0.0000 Press    =     -1396.2643 
+---------------- Step    24400 ----- CPU =     67.6330 (sec) ----------------
+TotEng   =      1352.9180 KinEng   =       612.3917 Temp     =       300.7976 
+PotEng   =       740.5262 E_bond   =       182.7587 E_angle  =       275.8076 
+E_dihed  =       210.5187 E_impro  =         0.0000 E_vdwl   =       -13.1160 
+E_coul   =        84.5572 E_long   =         0.0000 Press    =      -733.1012 
+---------------- Step    24800 ----- CPU =     69.2228 (sec) ----------------
+TotEng   =      1343.8540 KinEng   =       626.7040 Temp     =       307.8275 
+PotEng   =       717.1501 E_bond   =       180.9117 E_angle  =       244.2095 
+E_dihed  =       209.5642 E_impro  =         0.0000 E_vdwl   =        -7.5602 
+E_coul   =        90.0248 E_long   =         0.0000 Press    =      -245.1604 
+---------------- Step    25200 ----- CPU =     70.4971 (sec) ----------------
+TotEng   =      1306.2838 KinEng   =       602.5300 Temp     =       295.9537 
+PotEng   =       703.7538 E_bond   =       175.4376 E_angle  =       257.2462 
+E_dihed  =       200.0304 E_impro  =         0.0000 E_vdwl   =       -11.2509 
+E_coul   =        82.2905 E_long   =         0.0000 Press    =      1588.9997 
+---------------- Step    25600 ----- CPU =     71.5501 (sec) ----------------
+TotEng   =      1295.0060 KinEng   =       596.9512 Temp     =       293.2134 
+PotEng   =       698.0548 E_bond   =       173.1361 E_angle  =       231.5377 
+E_dihed  =       201.2966 E_impro  =         0.0000 E_vdwl   =        -2.8851 
+E_coul   =        94.9695 E_long   =         0.0000 Press    =       828.9593 
+---------------- Step    26000 ----- CPU =     72.6810 (sec) ----------------
+TotEng   =      1287.5810 KinEng   =       605.7799 Temp     =       297.5499 
+PotEng   =       681.8011 E_bond   =       169.3248 E_angle  =       245.7419 
+E_dihed  =       195.9794 E_impro  =         0.0000 E_vdwl   =        -1.5977 
+E_coul   =        72.3527 E_long   =         0.0000 Press    =       149.5591 
+---------------- Step    26400 ----- CPU =     73.8083 (sec) ----------------
+TotEng   =      1321.2914 KinEng   =       615.1282 Temp     =       302.1417 
+PotEng   =       706.1632 E_bond   =       184.7058 E_angle  =       261.3910 
+E_dihed  =       202.7182 E_impro  =         0.0000 E_vdwl   =        -6.3886 
+E_coul   =        63.7367 E_long   =         0.0000 Press    =      -813.8990 
+---------------- Step    26800 ----- CPU =     75.0282 (sec) ----------------
+TotEng   =      1372.3024 KinEng   =       632.9859 Temp     =       310.9131 
+PotEng   =       739.3165 E_bond   =       185.1848 E_angle  =       257.2682 
+E_dihed  =       208.6155 E_impro  =         0.0000 E_vdwl   =        -6.1230 
+E_coul   =        94.3710 E_long   =         0.0000 Press    =      -119.5312 
+---------------- Step    27200 ----- CPU =     76.1217 (sec) ----------------
+TotEng   =      1346.9072 KinEng   =       594.5419 Temp     =       292.0300 
+PotEng   =       752.3653 E_bond   =       191.2827 E_angle  =       268.2041 
+E_dihed  =       205.7093 E_impro  =         0.0000 E_vdwl   =        -9.9518 
+E_coul   =        97.1212 E_long   =         0.0000 Press    =       355.2290 
+---------------- Step    27600 ----- CPU =     77.1798 (sec) ----------------
+TotEng   =      1304.2770 KinEng   =       599.7876 Temp     =       294.6066 
+PotEng   =       704.4894 E_bond   =       168.6988 E_angle  =       247.4786 
+E_dihed  =       208.1679 E_impro  =         0.0000 E_vdwl   =       -13.7242 
+E_coul   =        93.8683 E_long   =         0.0000 Press    =      -180.3369 
+---------------- Step    28000 ----- CPU =     78.2392 (sec) ----------------
+TotEng   =      1274.4958 KinEng   =       595.0098 Temp     =       292.2598 
+PotEng   =       679.4860 E_bond   =       168.3163 E_angle  =       239.8091 
+E_dihed  =       208.8276 E_impro  =         0.0000 E_vdwl   =        -9.9391 
+E_coul   =        72.4721 E_long   =         0.0000 Press    =        59.4203 
+---------------- Step    28400 ----- CPU =     79.2835 (sec) ----------------
+TotEng   =      1328.7739 KinEng   =       593.4173 Temp     =       291.4776 
+PotEng   =       735.3566 E_bond   =       185.5158 E_angle  =       257.1546 
+E_dihed  =       201.3890 E_impro  =         0.0000 E_vdwl   =         0.9426 
+E_coul   =        90.3546 E_long   =         0.0000 Press    =        97.6789 
+---------------- Step    28800 ----- CPU =     80.3594 (sec) ----------------
+TotEng   =      1363.4180 KinEng   =       638.7355 Temp     =       313.7372 
+PotEng   =       724.6825 E_bond   =       186.9986 E_angle  =       270.4078 
+E_dihed  =       196.4450 E_impro  =         0.0000 E_vdwl   =       -10.5506 
+E_coul   =        81.3818 E_long   =         0.0000 Press    =     -1066.2376 
+---------------- Step    29200 ----- CPU =     81.4143 (sec) ----------------
+TotEng   =      1373.6815 KinEng   =       634.7835 Temp     =       311.7960 
+PotEng   =       738.8980 E_bond   =       191.1472 E_angle  =       277.0336 
+E_dihed  =       197.0509 E_impro  =         0.0000 E_vdwl   =       -16.2809 
+E_coul   =        89.9472 E_long   =         0.0000 Press    =      -129.1360 
+---------------- Step    29600 ----- CPU =     82.4770 (sec) ----------------
+TotEng   =      1327.4394 KinEng   =       602.8099 Temp     =       296.0911 
+PotEng   =       724.6296 E_bond   =       173.3355 E_angle  =       265.7264 
+E_dihed  =       214.1847 E_impro  =         0.0000 E_vdwl   =       -19.2729 
+E_coul   =        90.6559 E_long   =         0.0000 Press    =      -167.4905 
+---------------- Step    30000 ----- CPU =     83.5607 (sec) ----------------
+TotEng   =      1289.9119 KinEng   =       598.2453 Temp     =       293.8490 
+PotEng   =       691.6666 E_bond   =       168.1933 E_angle  =       247.6637 
+E_dihed  =       214.0412 E_impro  =         0.0000 E_vdwl   =       -21.9229 
+E_coul   =        83.6914 E_long   =         0.0000 Press    =       370.9002 
+---------------- Step    30400 ----- CPU =     84.6096 (sec) ----------------
+TotEng   =      1306.7994 KinEng   =       584.3115 Temp     =       287.0050 
+PotEng   =       722.4879 E_bond   =       172.7740 E_angle  =       262.5338 
+E_dihed  =       209.2251 E_impro  =         0.0000 E_vdwl   =        -8.4327 
+E_coul   =        86.3877 E_long   =         0.0000 Press    =       587.0850 
+---------------- Step    30800 ----- CPU =     85.6713 (sec) ----------------
+TotEng   =      1324.5181 KinEng   =       607.7895 Temp     =       298.5370 
+PotEng   =       716.7286 E_bond   =       181.7121 E_angle  =       273.1876 
+E_dihed  =       210.4656 E_impro  =         0.0000 E_vdwl   =       -13.5810 
+E_coul   =        64.9443 E_long   =         0.0000 Press    =       753.7404 
+---------------- Step    31200 ----- CPU =     87.0837 (sec) ----------------
+TotEng   =      1357.5440 KinEng   =       611.0979 Temp     =       300.1621 
+PotEng   =       746.4460 E_bond   =       188.7532 E_angle  =       269.7142 
+E_dihed  =       210.1789 E_impro  =         0.0000 E_vdwl   =        -7.0341 
+E_coul   =        84.8338 E_long   =         0.0000 Press    =       350.3506 
+---------------- Step    31600 ----- CPU =     88.6220 (sec) ----------------
+TotEng   =      1323.7115 KinEng   =       626.2221 Temp     =       307.5908 
+PotEng   =       697.4894 E_bond   =       175.0644 E_angle  =       254.8459 
+E_dihed  =       203.2144 E_impro  =         0.0000 E_vdwl   =        -9.0095 
+E_coul   =        73.3743 E_long   =         0.0000 Press    =       749.6651 
+---------------- Step    32000 ----- CPU =     89.7545 (sec) ----------------
+TotEng   =      1299.8332 KinEng   =       585.4328 Temp     =       287.5557 
+PotEng   =       714.4004 E_bond   =       184.1657 E_angle  =       249.6503 
+E_dihed  =       213.6507 E_impro  =         0.0000 E_vdwl   =       -12.4787 
+E_coul   =        79.4125 E_long   =         0.0000 Press    =       334.4804 
+---------------- Step    32400 ----- CPU =     90.8446 (sec) ----------------
+TotEng   =      1311.7296 KinEng   =       587.3752 Temp     =       288.5098 
+PotEng   =       724.3543 E_bond   =       183.9663 E_angle  =       250.1748 
+E_dihed  =       214.0194 E_impro  =         0.0000 E_vdwl   =       -12.9822 
+E_coul   =        89.1761 E_long   =         0.0000 Press    =      -614.3983 
+---------------- Step    32800 ----- CPU =     91.9508 (sec) ----------------
+TotEng   =      1334.4269 KinEng   =       605.5715 Temp     =       297.4476 
+PotEng   =       728.8553 E_bond   =       179.4259 E_angle  =       281.2105 
+E_dihed  =       221.1959 E_impro  =         0.0000 E_vdwl   =       -14.5796 
+E_coul   =        61.6025 E_long   =         0.0000 Press    =      -470.6890 
+---------------- Step    33200 ----- CPU =     93.0402 (sec) ----------------
+TotEng   =      1368.0584 KinEng   =       628.6601 Temp     =       308.7883 
+PotEng   =       739.3983 E_bond   =       196.4209 E_angle  =       268.3292 
+E_dihed  =       209.4822 E_impro  =         0.0000 E_vdwl   =       -19.6167 
+E_coul   =        84.7826 E_long   =         0.0000 Press    =      -243.9407 
+---------------- Step    33600 ----- CPU =     94.1417 (sec) ----------------
+TotEng   =      1327.7605 KinEng   =       617.5100 Temp     =       303.3116 
+PotEng   =       710.2505 E_bond   =       175.8733 E_angle  =       267.5809 
+E_dihed  =       209.3572 E_impro  =         0.0000 E_vdwl   =       -13.1343 
+E_coul   =        70.5734 E_long   =         0.0000 Press    =       -81.3802 
+---------------- Step    34000 ----- CPU =     95.2642 (sec) ----------------
+TotEng   =      1336.9895 KinEng   =       607.9436 Temp     =       298.6127 
+PotEng   =       729.0458 E_bond   =       165.9573 E_angle  =       276.1507 
+E_dihed  =       206.5430 E_impro  =         0.0000 E_vdwl   =       -16.6649 
+E_coul   =        97.0597 E_long   =         0.0000 Press    =        83.9605 
+---------------- Step    34400 ----- CPU =     96.4908 (sec) ----------------
+TotEng   =      1332.2103 KinEng   =       595.3291 Temp     =       292.4167 
+PotEng   =       736.8812 E_bond   =       167.5594 E_angle  =       263.3363 
+E_dihed  =       212.4298 E_impro  =         0.0000 E_vdwl   =        -8.5665 
+E_coul   =       102.1222 E_long   =         0.0000 Press    =      -101.7348 
+---------------- Step    34800 ----- CPU =     97.5588 (sec) ----------------
+TotEng   =      1347.0281 KinEng   =       608.7783 Temp     =       299.0227 
+PotEng   =       738.2498 E_bond   =       167.7537 E_angle  =       281.0617 
+E_dihed  =       210.5834 E_impro  =         0.0000 E_vdwl   =       -11.2643 
+E_coul   =        90.1153 E_long   =         0.0000 Press    =      -359.4647 
+---------------- Step    35200 ----- CPU =     98.6403 (sec) ----------------
+TotEng   =      1387.5400 KinEng   =       660.0829 Temp     =       324.2227 
+PotEng   =       727.4572 E_bond   =       173.0406 E_angle  =       262.5738 
+E_dihed  =       203.4140 E_impro  =         0.0000 E_vdwl   =        -2.2378 
+E_coul   =        90.6665 E_long   =         0.0000 Press    =        94.1506 
+---------------- Step    35600 ----- CPU =     99.7212 (sec) ----------------
+TotEng   =      1392.4350 KinEng   =       624.5790 Temp     =       306.7838 
+PotEng   =       767.8561 E_bond   =       168.2049 E_angle  =       274.7026 
+E_dihed  =       222.1262 E_impro  =         0.0000 E_vdwl   =         4.0014 
+E_coul   =        98.8209 E_long   =         0.0000 Press    =      1055.9109 
+---------------- Step    36000 ----- CPU =    100.7977 (sec) ----------------
+TotEng   =      1365.8629 KinEng   =       610.8043 Temp     =       300.0178 
+PotEng   =       755.0586 E_bond   =       176.9404 E_angle  =       274.6104 
+E_dihed  =       212.3575 E_impro  =         0.0000 E_vdwl   =        -6.5007 
+E_coul   =        97.6510 E_long   =         0.0000 Press    =        21.9904 
+---------------- Step    36400 ----- CPU =    101.8660 (sec) ----------------
+TotEng   =      1329.5745 KinEng   =       576.0136 Temp     =       282.9292 
+PotEng   =       753.5609 E_bond   =       162.1864 E_angle  =       287.5413 
+E_dihed  =       215.1873 E_impro  =         0.0000 E_vdwl   =        -6.0269 
+E_coul   =        94.6728 E_long   =         0.0000 Press    =      -201.6926 
+---------------- Step    36800 ----- CPU =    102.9429 (sec) ----------------
+TotEng   =      1336.8080 KinEng   =       586.5864 Temp     =       288.1224 
+PotEng   =       750.2215 E_bond   =       194.7999 E_angle  =       271.2177 
+E_dihed  =       210.4404 E_impro  =         0.0000 E_vdwl   =       -12.1154 
+E_coul   =        85.8790 E_long   =         0.0000 Press    =      -608.7952 
+---------------- Step    37200 ----- CPU =    104.0631 (sec) ----------------
+TotEng   =      1400.7844 KinEng   =       638.7767 Temp     =       313.7574 
+PotEng   =       762.0078 E_bond   =       187.2913 E_angle  =       268.9903 
+E_dihed  =       224.5777 E_impro  =         0.0000 E_vdwl   =       -11.7260 
+E_coul   =        92.8744 E_long   =         0.0000 Press    =      -821.8660 
+---------------- Step    37600 ----- CPU =    105.1456 (sec) ----------------
+TotEng   =      1382.3938 KinEng   =       599.7432 Temp     =       294.5848 
+PotEng   =       782.6506 E_bond   =       190.3864 E_angle  =       297.9692 
+E_dihed  =       219.0651 E_impro  =         0.0000 E_vdwl   =        -4.1483 
+E_coul   =        79.3780 E_long   =         0.0000 Press    =       597.8089 
+---------------- Step    38000 ----- CPU =    106.3247 (sec) ----------------
+TotEng   =      1364.3707 KinEng   =       597.7213 Temp     =       293.5917 
+PotEng   =       766.6495 E_bond   =       172.1077 E_angle  =       286.1404 
+E_dihed  =       220.5365 E_impro  =         0.0000 E_vdwl   =         4.2690 
+E_coul   =        83.5959 E_long   =         0.0000 Press    =      1392.1877 
+---------------- Step    38400 ----- CPU =    107.4381 (sec) ----------------
+TotEng   =      1345.7210 KinEng   =       622.6933 Temp     =       305.8575 
+PotEng   =       723.0278 E_bond   =       172.2388 E_angle  =       266.1544 
+E_dihed  =       209.1134 E_impro  =         0.0000 E_vdwl   =       -12.1686 
+E_coul   =        87.6897 E_long   =         0.0000 Press    =       202.7870 
+---------------- Step    38800 ----- CPU =    108.6988 (sec) ----------------
+TotEng   =      1328.8890 KinEng   =       611.0212 Temp     =       300.1244 
+PotEng   =       717.8678 E_bond   =       186.9012 E_angle  =       251.5199 
+E_dihed  =       214.5816 E_impro  =         0.0000 E_vdwl   =       -12.2076 
+E_coul   =        77.0726 E_long   =         0.0000 Press    =      -692.2966 
+---------------- Step    39200 ----- CPU =    109.8801 (sec) ----------------
+TotEng   =      1389.0797 KinEng   =       640.0706 Temp     =       314.3930 
+PotEng   =       749.0091 E_bond   =       177.2550 E_angle  =       281.1440 
+E_dihed  =       214.1009 E_impro  =         0.0000 E_vdwl   =       -11.8699 
+E_coul   =        88.3791 E_long   =         0.0000 Press    =      -739.3577 
+---------------- Step    39600 ----- CPU =    111.0233 (sec) ----------------
+TotEng   =      1388.4654 KinEng   =       612.3869 Temp     =       300.7952 
+PotEng   =       776.0785 E_bond   =       191.4359 E_angle  =       301.6035 
+E_dihed  =       222.0781 E_impro  =         0.0000 E_vdwl   =       -10.3895 
+E_coul   =        71.3506 E_long   =         0.0000 Press    =      -485.5961 
+---------------- Step    40000 ----- CPU =    112.2378 (sec) ----------------
+TotEng   =      1378.8762 KinEng   =       625.6470 Temp     =       307.3083 
+PotEng   =       753.2293 E_bond   =       178.3651 E_angle  =       281.1359 
+E_dihed  =       217.4928 E_impro  =         0.0000 E_vdwl   =       -11.6736 
+E_coul   =        87.9091 E_long   =         0.0000 Press    =       743.8457 
+---------------- Step    40400 ----- CPU =    113.3418 (sec) ----------------
+TotEng   =      1356.7486 KinEng   =       599.1785 Temp     =       294.3074 
+PotEng   =       757.5701 E_bond   =       173.7031 E_angle  =       275.8772 
+E_dihed  =       218.9574 E_impro  =         0.0000 E_vdwl   =        -7.0715 
+E_coul   =        96.1039 E_long   =         0.0000 Press    =      1036.0848 
+---------------- Step    40800 ----- CPU =    114.4667 (sec) ----------------
+TotEng   =      1360.9003 KinEng   =       597.7442 Temp     =       293.6029 
+PotEng   =       763.1560 E_bond   =       169.8931 E_angle  =       282.2215 
+E_dihed  =       221.6207 E_impro  =         0.0000 E_vdwl   =       -11.3979 
+E_coul   =       100.8187 E_long   =         0.0000 Press    =      -517.3270 
+---------------- Step    41200 ----- CPU =    116.5365 (sec) ----------------
+TotEng   =      1356.1654 KinEng   =       593.3796 Temp     =       291.4591 
+PotEng   =       762.7858 E_bond   =       176.8354 E_angle  =       293.5379 
+E_dihed  =       213.1212 E_impro  =         0.0000 E_vdwl   =        -7.7156 
+E_coul   =        87.0070 E_long   =         0.0000 Press    =      -881.4812 
+---------------- Step    41600 ----- CPU =    117.7475 (sec) ----------------
+TotEng   =      1358.0538 KinEng   =       603.8516 Temp     =       296.6028 
+PotEng   =       754.2022 E_bond   =       174.2303 E_angle  =       294.5853 
+E_dihed  =       216.4228 E_impro  =         0.0000 E_vdwl   =       -14.1555 
+E_coul   =        83.1193 E_long   =         0.0000 Press    =      -331.0954 
+---------------- Step    42000 ----- CPU =    118.8792 (sec) ----------------
+TotEng   =      1373.5292 KinEng   =       598.8451 Temp     =       294.1437 
+PotEng   =       774.6842 E_bond   =       170.3014 E_angle  =       293.7005 
+E_dihed  =       218.6021 E_impro  =         0.0000 E_vdwl   =       -10.7272 
+E_coul   =       102.8073 E_long   =         0.0000 Press    =       707.9355 
+---------------- Step    42400 ----- CPU =    119.9810 (sec) ----------------
+TotEng   =      1331.8648 KinEng   =       592.8630 Temp     =       291.2054 
+PotEng   =       739.0018 E_bond   =       178.5075 E_angle  =       268.2211 
+E_dihed  =       214.3187 E_impro  =         0.0000 E_vdwl   =       -16.2482 
+E_coul   =        94.2027 E_long   =         0.0000 Press    =      1007.7089 
+---------------- Step    42800 ----- CPU =    121.1171 (sec) ----------------
+TotEng   =      1292.3815 KinEng   =       608.8483 Temp     =       299.0571 
+PotEng   =       683.5332 E_bond   =       154.7426 E_angle  =       259.5120 
+E_dihed  =       208.5512 E_impro  =         0.0000 E_vdwl   =       -24.6571 
+E_coul   =        85.3845 E_long   =         0.0000 Press    =       694.1773 
+---------------- Step    43200 ----- CPU =    122.2525 (sec) ----------------
+TotEng   =      1327.5680 KinEng   =       586.6536 Temp     =       288.1554 
+PotEng   =       740.9144 E_bond   =       174.9644 E_angle  =       281.7766 
+E_dihed  =       217.3609 E_impro  =         0.0000 E_vdwl   =       -23.1148 
+E_coul   =        89.9272 E_long   =         0.0000 Press    =      -845.6541 
+---------------- Step    43600 ----- CPU =    123.3883 (sec) ----------------
+TotEng   =      1345.8245 KinEng   =       605.6218 Temp     =       297.4723 
+PotEng   =       740.2027 E_bond   =       181.9631 E_angle  =       291.7371 
+E_dihed  =       210.7394 E_impro  =         0.0000 E_vdwl   =       -17.1963 
+E_coul   =        72.9594 E_long   =         0.0000 Press    =      -629.3110 
+---------------- Step    44000 ----- CPU =    124.6528 (sec) ----------------
+TotEng   =      1359.6002 KinEng   =       618.7333 Temp     =       303.9125 
+PotEng   =       740.8669 E_bond   =       170.1611 E_angle  =       291.3251 
+E_dihed  =       211.4957 E_impro  =         0.0000 E_vdwl   =       -18.6798 
+E_coul   =        86.5648 E_long   =         0.0000 Press    =       371.3234 
+---------------- Step    44400 ----- CPU =    125.8059 (sec) ----------------
+TotEng   =      1321.2467 KinEng   =       609.0476 Temp     =       299.1550 
+PotEng   =       712.1992 E_bond   =       167.4389 E_angle  =       287.7965 
+E_dihed  =       205.9548 E_impro  =         0.0000 E_vdwl   =       -18.0003 
+E_coul   =        69.0092 E_long   =         0.0000 Press    =       880.5049 
+---------------- Step    44800 ----- CPU =    127.1515 (sec) ----------------
+TotEng   =      1274.7542 KinEng   =       597.7049 Temp     =       293.5836 
+PotEng   =       677.0493 E_bond   =       179.9110 E_angle  =       259.1589 
+E_dihed  =       209.9387 E_impro  =         0.0000 E_vdwl   =       -32.0887 
+E_coul   =        60.1293 E_long   =         0.0000 Press    =      -169.7795 
+---------------- Step    45200 ----- CPU =    128.3866 (sec) ----------------
+TotEng   =      1273.1203 KinEng   =       588.6863 Temp     =       289.1538 
+PotEng   =       684.4340 E_bond   =       164.9546 E_angle  =       276.8241 
+E_dihed  =       206.4986 E_impro  =         0.0000 E_vdwl   =       -30.4034 
+E_coul   =        66.5600 E_long   =         0.0000 Press    =      -446.2295 
+---------------- Step    45600 ----- CPU =    129.5149 (sec) ----------------
+TotEng   =      1350.4413 KinEng   =       626.1185 Temp     =       307.5399 
+PotEng   =       724.3228 E_bond   =       171.4824 E_angle  =       286.4251 
+E_dihed  =       210.2729 E_impro  =         0.0000 E_vdwl   =       -28.2144 
+E_coul   =        84.3568 E_long   =         0.0000 Press    =      -103.0920 
+---------------- Step    46000 ----- CPU =    130.6876 (sec) ----------------
+TotEng   =      1361.5416 KinEng   =       627.5121 Temp     =       308.2245 
+PotEng   =       734.0295 E_bond   =       167.8863 E_angle  =       294.6977 
+E_dihed  =       213.5676 E_impro  =         0.0000 E_vdwl   =       -22.0346 
+E_coul   =        79.9125 E_long   =         0.0000 Press    =       -35.6149 
+---------------- Step    46400 ----- CPU =    132.6309 (sec) ----------------
+TotEng   =      1353.4677 KinEng   =       638.3203 Temp     =       313.5333 
+PotEng   =       715.1474 E_bond   =       177.4418 E_angle  =       271.8741 
+E_dihed  =       205.1934 E_impro  =         0.0000 E_vdwl   =       -29.3824 
+E_coul   =        90.0205 E_long   =         0.0000 Press    =      -164.9011 
+---------------- Step    46800 ----- CPU =    134.0944 (sec) ----------------
+TotEng   =      1309.3833 KinEng   =       599.1791 Temp     =       294.3077 
+PotEng   =       710.2043 E_bond   =       165.9110 E_angle  =       276.3998 
+E_dihed  =       218.3924 E_impro  =         0.0000 E_vdwl   =       -27.6394 
+E_coul   =        77.1405 E_long   =         0.0000 Press    =       512.9446 
+---------------- Step    47200 ----- CPU =    135.3188 (sec) ----------------
+TotEng   =      1328.2473 KinEng   =       571.4297 Temp     =       280.6776 
+PotEng   =       756.8176 E_bond   =       174.4956 E_angle  =       309.4148 
+E_dihed  =       213.4605 E_impro  =         0.0000 E_vdwl   =       -26.5718 
+E_coul   =        86.0185 E_long   =         0.0000 Press    =       177.7457 
+---------------- Step    47600 ----- CPU =    136.4963 (sec) ----------------
+TotEng   =      1377.8396 KinEng   =       625.3852 Temp     =       307.1798 
+PotEng   =       752.4543 E_bond   =       177.5931 E_angle  =       286.4211 
+E_dihed  =       216.8206 E_impro  =         0.0000 E_vdwl   =       -20.8083 
+E_coul   =        92.4278 E_long   =         0.0000 Press    =       -56.0162 
+---------------- Step    48000 ----- CPU =    137.7018 (sec) ----------------
+TotEng   =      1399.2643 KinEng   =       635.1657 Temp     =       311.9838 
+PotEng   =       764.0986 E_bond   =       180.2623 E_angle  =       287.1567 
+E_dihed  =       217.2194 E_impro  =         0.0000 E_vdwl   =       -27.9362 
+E_coul   =       107.3964 E_long   =         0.0000 Press    =       157.5784 
+---------------- Step    48400 ----- CPU =    138.9030 (sec) ----------------
+TotEng   =      1396.5900 KinEng   =       621.5634 Temp     =       305.3025 
+PotEng   =       775.0267 E_bond   =       173.5808 E_angle  =       289.2613 
+E_dihed  =       215.4127 E_impro  =         0.0000 E_vdwl   =       -21.6322 
+E_coul   =       118.4040 E_long   =         0.0000 Press    =      -552.8446 
+---------------- Step    48800 ----- CPU =    140.0917 (sec) ----------------
+TotEng   =      1370.3393 KinEng   =       634.7025 Temp     =       311.7563 
+PotEng   =       735.6368 E_bond   =       166.8217 E_angle  =       274.4816 
+E_dihed  =       212.0517 E_impro  =         0.0000 E_vdwl   =       -30.2555 
+E_coul   =       112.5373 E_long   =         0.0000 Press    =     -1217.2170 
+---------------- Step    49200 ----- CPU =    141.2987 (sec) ----------------
+TotEng   =      1334.2358 KinEng   =       604.3574 Temp     =       296.8512 
+PotEng   =       729.8784 E_bond   =       166.6225 E_angle  =       285.7911 
+E_dihed  =       207.8115 E_impro  =         0.0000 E_vdwl   =       -22.9813 
+E_coul   =        92.6347 E_long   =         0.0000 Press    =       853.1096 
+---------------- Step    49600 ----- CPU =    142.5279 (sec) ----------------
+TotEng   =      1315.8773 KinEng   =       610.6957 Temp     =       299.9645 
+PotEng   =       705.1817 E_bond   =       156.8510 E_angle  =       280.3673 
+E_dihed  =       210.7829 E_impro  =         0.0000 E_vdwl   =       -19.6159 
+E_coul   =        76.7964 E_long   =         0.0000 Press    =      1544.9807 
+---------------- Step    50000 ----- CPU =    143.7633 (sec) ----------------
+TotEng   =      1346.1252 KinEng   =       618.1957 Temp     =       303.6484 
+PotEng   =       727.9295 E_bond   =       165.6683 E_angle  =       286.0887 
+E_dihed  =       214.7455 E_impro  =         0.0000 E_vdwl   =       -25.1743 
+E_coul   =        86.6013 E_long   =         0.0000 Press    =       621.7562 
+---------------- Step    50400 ----- CPU =    144.9747 (sec) ----------------
+TotEng   =      1383.8382 KinEng   =       618.3848 Temp     =       303.7413 
+PotEng   =       765.4534 E_bond   =       177.7325 E_angle  =       311.2694 
+E_dihed  =       209.1032 E_impro  =         0.0000 E_vdwl   =       -29.6450 
+E_coul   =        96.9932 E_long   =         0.0000 Press    =      -739.7804 
+---------------- Step    50800 ----- CPU =    146.2005 (sec) ----------------
+TotEng   =      1361.2092 KinEng   =       599.8900 Temp     =       294.6569 
+PotEng   =       761.3192 E_bond   =       198.1788 E_angle  =       299.4687 
+E_dihed  =       207.7500 E_impro  =         0.0000 E_vdwl   =       -31.4658 
+E_coul   =        87.3875 E_long   =         0.0000 Press    =     -1373.8362 
+---------------- Step    51200 ----- CPU =    147.4258 (sec) ----------------
+TotEng   =      1307.3958 KinEng   =       609.2469 Temp     =       299.2529 
+PotEng   =       698.1489 E_bond   =       178.1937 E_angle  =       276.1422 
+E_dihed  =       200.1398 E_impro  =         0.0000 E_vdwl   =       -28.2237 
+E_coul   =        71.8968 E_long   =         0.0000 Press    =      -570.0850 
+---------------- Step    51600 ----- CPU =    148.6867 (sec) ----------------
+TotEng   =      1278.4845 KinEng   =       595.9355 Temp     =       292.7145 
+PotEng   =       682.5490 E_bond   =       175.3445 E_angle  =       276.1879 
+E_dihed  =       198.2543 E_impro  =         0.0000 E_vdwl   =       -18.7920 
+E_coul   =        51.5544 E_long   =         0.0000 Press    =      1223.8600 
+---------------- Step    52000 ----- CPU =    149.9224 (sec) ----------------
+TotEng   =      1339.7391 KinEng   =       599.7367 Temp     =       294.5816 
+PotEng   =       740.0024 E_bond   =       173.3679 E_angle  =       283.7494 
+E_dihed  =       202.8475 E_impro  =         0.0000 E_vdwl   =       -15.0159 
+E_coul   =        95.0535 E_long   =         0.0000 Press    =      1287.9584 
+---------------- Step    52400 ----- CPU =    151.1678 (sec) ----------------
+TotEng   =      1370.5187 KinEng   =       609.7427 Temp     =       299.4964 
+PotEng   =       760.7761 E_bond   =       169.3416 E_angle  =       283.6828 
+E_dihed  =       211.5157 E_impro  =         0.0000 E_vdwl   =       -19.9949 
+E_coul   =       116.2309 E_long   =         0.0000 Press    =      -182.3023 
+---------------- Step    52800 ----- CPU =    152.4174 (sec) ----------------
+TotEng   =      1352.0391 KinEng   =       600.5878 Temp     =       294.9997 
+PotEng   =       751.4513 E_bond   =       189.5466 E_angle  =       287.7175 
+E_dihed  =       213.0513 E_impro  =         0.0000 E_vdwl   =       -29.1370 
+E_coul   =        90.2730 E_long   =         0.0000 Press    =      -888.5385 
+---------------- Step    53200 ----- CPU =    153.6743 (sec) ----------------
+TotEng   =      1341.5613 KinEng   =       604.0612 Temp     =       296.7057 
+PotEng   =       737.5001 E_bond   =       187.8284 E_angle  =       289.3917 
+E_dihed  =       214.8815 E_impro  =         0.0000 E_vdwl   =       -32.6296 
+E_coul   =        78.0282 E_long   =         0.0000 Press    =      -469.6857 
+---------------- Step    53600 ----- CPU =    154.9467 (sec) ----------------
+TotEng   =      1342.8336 KinEng   =       615.9632 Temp     =       302.5518 
+PotEng   =       726.8704 E_bond   =       186.4315 E_angle  =       276.5420 
+E_dihed  =       211.5647 E_impro  =         0.0000 E_vdwl   =       -40.2266 
+E_coul   =        92.5588 E_long   =         0.0000 Press    =      -183.4076 
+---------------- Step    54000 ----- CPU =    156.2400 (sec) ----------------
+TotEng   =      1309.9247 KinEng   =       578.0289 Temp     =       283.9191 
+PotEng   =       731.8957 E_bond   =       173.0261 E_angle  =       278.9472 
+E_dihed  =       217.3016 E_impro  =         0.0000 E_vdwl   =       -33.2189 
+E_coul   =        95.8398 E_long   =         0.0000 Press    =       592.5406 
+---------------- Step    54400 ----- CPU =    157.5304 (sec) ----------------
+TotEng   =      1287.3776 KinEng   =       603.5139 Temp     =       296.4369 
+PotEng   =       683.8638 E_bond   =       176.1849 E_angle  =       266.3440 
+E_dihed  =       205.9919 E_impro  =         0.0000 E_vdwl   =       -37.7531 
+E_coul   =        73.0961 E_long   =         0.0000 Press    =      -153.9743 
+---------------- Step    54800 ----- CPU =    158.8931 (sec) ----------------
+TotEng   =      1339.1753 KinEng   =       619.4631 Temp     =       304.2709 
+PotEng   =       719.7122 E_bond   =       179.0368 E_angle  =       277.7400 
+E_dihed  =       217.6276 E_impro  =         0.0000 E_vdwl   =       -35.4812 
+E_coul   =        80.7891 E_long   =         0.0000 Press    =      -239.8225 
+---------------- Step    55200 ----- CPU =    160.2079 (sec) ----------------
+TotEng   =      1370.8066 KinEng   =       618.8740 Temp     =       303.9816 
+PotEng   =       751.9326 E_bond   =       195.3143 E_angle  =       295.4729 
+E_dihed  =       204.6724 E_impro  =         0.0000 E_vdwl   =       -34.6224 
+E_coul   =        91.0954 E_long   =         0.0000 Press    =      -291.5220 
+---------------- Step    55600 ----- CPU =    161.5183 (sec) ----------------
+TotEng   =      1349.2512 KinEng   =       602.7059 Temp     =       296.0400 
+PotEng   =       746.5453 E_bond   =       188.9475 E_angle  =       285.0837 
+E_dihed  =       219.7929 E_impro  =         0.0000 E_vdwl   =       -35.2119 
+E_coul   =        87.9332 E_long   =         0.0000 Press    =       342.8932 
+---------------- Step    56000 ----- CPU =    162.8504 (sec) ----------------
+TotEng   =      1322.6653 KinEng   =       618.2218 Temp     =       303.6612 
+PotEng   =       704.4435 E_bond   =       173.4885 E_angle  =       278.0236 
+E_dihed  =       208.4071 E_impro  =         0.0000 E_vdwl   =       -38.3234 
+E_coul   =        82.8477 E_long   =         0.0000 Press    =       925.7377 
+---------------- Step    56400 ----- CPU =    164.1845 (sec) ----------------
+TotEng   =      1318.4225 KinEng   =       608.3270 Temp     =       298.8010 
+PotEng   =       710.0955 E_bond   =       165.3751 E_angle  =       274.7878 
+E_dihed  =       210.6143 E_impro  =         0.0000 E_vdwl   =       -31.9616 
+E_coul   =        91.2799 E_long   =         0.0000 Press    =       288.1905 
+---------------- Step    56800 ----- CPU =    165.5203 (sec) ----------------
+TotEng   =      1313.7666 KinEng   =       598.8236 Temp     =       294.1331 
+PotEng   =       714.9431 E_bond   =       185.6947 E_angle  =       286.9893 
+E_dihed  =       203.8311 E_impro  =         0.0000 E_vdwl   =       -45.7702 
+E_coul   =        84.1981 E_long   =         0.0000 Press    =      -617.2563 
+---------------- Step    57200 ----- CPU =    166.8719 (sec) ----------------
+TotEng   =      1352.0295 KinEng   =       620.3835 Temp     =       304.7230 
+PotEng   =       731.6460 E_bond   =       188.7724 E_angle  =       288.6744 
+E_dihed  =       211.1702 E_impro  =         0.0000 E_vdwl   =       -41.4602 
+E_coul   =        84.4891 E_long   =         0.0000 Press    =      -591.6121 
+---------------- Step    57600 ----- CPU =    168.2289 (sec) ----------------
+TotEng   =      1368.6651 KinEng   =       631.2509 Temp     =       310.0609 
+PotEng   =       737.4142 E_bond   =       188.1505 E_angle  =       293.1376 
+E_dihed  =       213.6862 E_impro  =         0.0000 E_vdwl   =       -42.1041 
+E_coul   =        84.5441 E_long   =         0.0000 Press    =      -262.5015 
+---------------- Step    58000 ----- CPU =    169.7273 (sec) ----------------
+TotEng   =      1345.0920 KinEng   =       606.4849 Temp     =       297.8962 
+PotEng   =       738.6071 E_bond   =       179.6269 E_angle  =       292.9447 
+E_dihed  =       219.1932 E_impro  =         0.0000 E_vdwl   =       -40.7272 
+E_coul   =        87.5694 E_long   =         0.0000 Press    =       347.8337 
+---------------- Step    58400 ----- CPU =    171.2062 (sec) ----------------
+TotEng   =      1307.1189 KinEng   =       600.8017 Temp     =       295.1047 
+PotEng   =       706.3172 E_bond   =       171.4914 E_angle  =       283.0153 
+E_dihed  =       216.3917 E_impro  =         0.0000 E_vdwl   =       -46.0226 
+E_coul   =        81.4414 E_long   =         0.0000 Press    =       474.7415 
+---------------- Step    58800 ----- CPU =    172.7503 (sec) ----------------
+TotEng   =      1322.5972 KinEng   =       577.4436 Temp     =       283.6316 
+PotEng   =       745.1536 E_bond   =       181.3437 E_angle  =       297.2997 
+E_dihed  =       215.4774 E_impro  =         0.0000 E_vdwl   =       -45.1607 
+E_coul   =        96.1935 E_long   =         0.0000 Press    =      -466.9222 
+---------------- Step    59200 ----- CPU =    174.3079 (sec) ----------------
+TotEng   =      1339.0465 KinEng   =       588.4139 Temp     =       289.0200 
+PotEng   =       750.6326 E_bond   =       184.3238 E_angle  =       296.7190 
+E_dihed  =       210.8777 E_impro  =         0.0000 E_vdwl   =       -33.8708 
+E_coul   =        92.5829 E_long   =         0.0000 Press    =      -204.8739 
+---------------- Step    59600 ----- CPU =    175.8886 (sec) ----------------
+TotEng   =      1332.5017 KinEng   =       629.0723 Temp     =       308.9908 
+PotEng   =       703.4293 E_bond   =       176.1417 E_angle  =       286.1966 
+E_dihed  =       204.3571 E_impro  =         0.0000 E_vdwl   =       -38.8566 
+E_coul   =        75.5905 E_long   =         0.0000 Press    =       -84.8443 
+---------------- Step    60000 ----- CPU =    177.2496 (sec) ----------------
+TotEng   =      1342.9744 KinEng   =       628.5928 Temp     =       308.7553 
+PotEng   =       714.3815 E_bond   =       164.5510 E_angle  =       292.9562 
+E_dihed  =       205.0162 E_impro  =         0.0000 E_vdwl   =       -35.4797 
+E_coul   =        87.3378 E_long   =         0.0000 Press    =       668.6291 
+---------------- Step    60400 ----- CPU =    178.5845 (sec) ----------------
+TotEng   =      1338.8550 KinEng   =       609.3182 Temp     =       299.2879 
+PotEng   =       729.5368 E_bond   =       188.5580 E_angle  =       280.5332 
+E_dihed  =       208.5219 E_impro  =         0.0000 E_vdwl   =       -38.0966 
+E_coul   =        90.0203 E_long   =         0.0000 Press    =       267.0809 
+---------------- Step    60800 ----- CPU =    180.3518 (sec) ----------------
+TotEng   =      1321.6555 KinEng   =       605.7855 Temp     =       297.5527 
+PotEng   =       715.8699 E_bond   =       181.0101 E_angle  =       276.0054 
+E_dihed  =       212.0144 E_impro  =         0.0000 E_vdwl   =       -46.2053 
+E_coul   =        93.0453 E_long   =         0.0000 Press    =      -172.9822 
+---------------- Step    61200 ----- CPU =    181.7287 (sec) ----------------
+TotEng   =      1310.0223 KinEng   =       590.3849 Temp     =       289.9881 
+PotEng   =       719.6375 E_bond   =       177.2812 E_angle  =       271.4091 
+E_dihed  =       211.5877 E_impro  =         0.0000 E_vdwl   =       -42.1845 
+E_coul   =       101.5440 E_long   =         0.0000 Press    =      -500.5552 
+---------------- Step    61600 ----- CPU =    183.1030 (sec) ----------------
+TotEng   =      1319.7280 KinEng   =       585.4033 Temp     =       287.5412 
+PotEng   =       734.3247 E_bond   =       167.1555 E_angle  =       301.2745 
+E_dihed  =       208.5791 E_impro  =         0.0000 E_vdwl   =       -36.7008 
+E_coul   =        94.0164 E_long   =         0.0000 Press    =       266.0634 
+---------------- Step    62000 ----- CPU =    184.5102 (sec) ----------------
+TotEng   =      1355.2896 KinEng   =       634.6626 Temp     =       311.7367 
+PotEng   =       720.6270 E_bond   =       173.3189 E_angle  =       282.0854 
+E_dihed  =       215.6847 E_impro  =         0.0000 E_vdwl   =       -37.6650 
+E_coul   =        87.2030 E_long   =         0.0000 Press    =      1788.4231 
+---------------- Step    62400 ----- CPU =    185.9774 (sec) ----------------
+TotEng   =      1352.0564 KinEng   =       616.4821 Temp     =       302.8067 
+PotEng   =       735.5743 E_bond   =       176.6639 E_angle  =       304.6430 
+E_dihed  =       214.2149 E_impro  =         0.0000 E_vdwl   =       -36.2115 
+E_coul   =        76.2640 E_long   =         0.0000 Press    =       794.0127 
+---------------- Step    62800 ----- CPU =    187.4247 (sec) ----------------
+TotEng   =      1336.2945 KinEng   =       620.1791 Temp     =       304.6226 
+PotEng   =       716.1154 E_bond   =       178.9262 E_angle  =       289.9327 
+E_dihed  =       212.9997 E_impro  =         0.0000 E_vdwl   =       -51.5214 
+E_coul   =        85.7782 E_long   =         0.0000 Press    =      -793.4026 
+---------------- Step    63200 ----- CPU =    188.9290 (sec) ----------------
+TotEng   =      1298.2314 KinEng   =       591.8140 Temp     =       290.6901 
+PotEng   =       706.4173 E_bond   =       193.6139 E_angle  =       272.9924 
+E_dihed  =       214.3047 E_impro  =         0.0000 E_vdwl   =       -52.8768 
+E_coul   =        78.3830 E_long   =         0.0000 Press    =      -275.0349 
+---------------- Step    63600 ----- CPU =    190.3924 (sec) ----------------
+TotEng   =      1305.1397 KinEng   =       597.5269 Temp     =       293.4962 
+PotEng   =       707.6127 E_bond   =       167.9457 E_angle  =       296.6416 
+E_dihed  =       204.4621 E_impro  =         0.0000 E_vdwl   =       -47.8542 
+E_coul   =        86.4174 E_long   =         0.0000 Press    =       169.4260 
+---------------- Step    64000 ----- CPU =    192.0056 (sec) ----------------
+TotEng   =      1331.7182 KinEng   =       597.3637 Temp     =       293.4160 
+PotEng   =       734.3545 E_bond   =       195.2935 E_angle  =       274.1808 
+E_dihed  =       215.0707 E_impro  =         0.0000 E_vdwl   =       -47.9416 
+E_coul   =        97.7511 E_long   =         0.0000 Press    =       143.3136 
+---------------- Step    64400 ----- CPU =    193.4205 (sec) ----------------
+TotEng   =      1334.3457 KinEng   =       635.5873 Temp     =       312.1909 
+PotEng   =       698.7584 E_bond   =       176.1933 E_angle  =       283.3792 
+E_dihed  =       215.0782 E_impro  =         0.0000 E_vdwl   =       -47.1333 
+E_coul   =        71.2411 E_long   =         0.0000 Press    =        45.4390 
+---------------- Step    64800 ----- CPU =    194.7965 (sec) ----------------
+TotEng   =      1356.2227 KinEng   =       631.0521 Temp     =       309.9632 
+PotEng   =       725.1707 E_bond   =       194.3595 E_angle  =       286.2224 
+E_dihed  =       213.0984 E_impro  =         0.0000 E_vdwl   =       -53.0796 
+E_coul   =        84.5700 E_long   =         0.0000 Press    =     -1375.6456 
+---------------- Step    65200 ----- CPU =    196.1845 (sec) ----------------
+TotEng   =      1328.7410 KinEng   =       612.3340 Temp     =       300.7692 
+PotEng   =       716.4070 E_bond   =       182.8170 E_angle  =       288.6756 
+E_dihed  =       208.4971 E_impro  =         0.0000 E_vdwl   =       -51.3799 
+E_coul   =        87.7972 E_long   =         0.0000 Press    =     -1402.2138 
+---------------- Step    65600 ----- CPU =    197.5331 (sec) ----------------
+TotEng   =      1286.3601 KinEng   =       589.7628 Temp     =       289.6826 
+PotEng   =       696.5973 E_bond   =       172.1270 E_angle  =       262.3100 
+E_dihed  =       212.6843 E_impro  =         0.0000 E_vdwl   =       -42.8611 
+E_coul   =        92.3371 E_long   =         0.0000 Press    =       406.4730 
+---------------- Step    66000 ----- CPU =    198.9411 (sec) ----------------
+TotEng   =      1300.0371 KinEng   =       564.3767 Temp     =       277.2133 
+PotEng   =       735.6604 E_bond   =       172.2678 E_angle  =       293.0723 
+E_dihed  =       213.0601 E_impro  =         0.0000 E_vdwl   =       -33.7578 
+E_coul   =        91.0180 E_long   =         0.0000 Press    =       938.0897 
+---------------- Step    66400 ----- CPU =    200.2768 (sec) ----------------
+TotEng   =      1347.5354 KinEng   =       586.2789 Temp     =       287.9713 
+PotEng   =       761.2565 E_bond   =       168.7382 E_angle  =       307.1105 
+E_dihed  =       214.1932 E_impro  =         0.0000 E_vdwl   =       -34.8992 
+E_coul   =       106.1138 E_long   =         0.0000 Press    =       143.8981 
+---------------- Step    66800 ----- CPU =    201.6158 (sec) ----------------
+TotEng   =      1345.3120 KinEng   =       618.1456 Temp     =       303.6238 
+PotEng   =       727.1663 E_bond   =       181.4734 E_angle  =       305.9447 
+E_dihed  =       207.2108 E_impro  =         0.0000 E_vdwl   =       -43.2449 
+E_coul   =        75.7823 E_long   =         0.0000 Press    =      -267.1580 
+---------------- Step    67200 ----- CPU =    202.9708 (sec) ----------------
+TotEng   =      1351.5788 KinEng   =       625.2607 Temp     =       307.1186 
+PotEng   =       726.3181 E_bond   =       179.2855 E_angle  =       298.5471 
+E_dihed  =       211.7786 E_impro  =         0.0000 E_vdwl   =       -41.1204 
+E_coul   =        77.8273 E_long   =         0.0000 Press    =       218.8618 
+---------------- Step    67600 ----- CPU =    204.3864 (sec) ----------------
+TotEng   =      1325.2146 KinEng   =       592.9516 Temp     =       291.2488 
+PotEng   =       732.2630 E_bond   =       185.6749 E_angle  =       303.3936 
+E_dihed  =       212.1903 E_impro  =         0.0000 E_vdwl   =       -37.9216 
+E_coul   =        68.9258 E_long   =         0.0000 Press    =      -303.7818 
+---------------- Step    68000 ----- CPU =    205.7436 (sec) ----------------
+TotEng   =      1299.9511 KinEng   =       577.5590 Temp     =       283.6883 
+PotEng   =       722.3921 E_bond   =       169.9671 E_angle  =       301.9642 
+E_dihed  =       201.4534 E_impro  =         0.0000 E_vdwl   =       -34.5007 
+E_coul   =        83.5081 E_long   =         0.0000 Press    =       542.1076 
+---------------- Step    68400 ----- CPU =    207.0329 (sec) ----------------
+TotEng   =      1315.1316 KinEng   =       567.7325 Temp     =       278.8616 
+PotEng   =       747.3991 E_bond   =       175.1434 E_angle  =       293.8941 
+E_dihed  =       209.3735 E_impro  =         0.0000 E_vdwl   =       -34.5337 
+E_coul   =       103.5219 E_long   =         0.0000 Press    =       622.4231 
+---------------- Step    68800 ----- CPU =    208.3281 (sec) ----------------
+TotEng   =      1374.3786 KinEng   =       614.6109 Temp     =       301.8876 
+PotEng   =       759.7677 E_bond   =       178.9014 E_angle  =       303.8017 
+E_dihed  =       210.7021 E_impro  =         0.0000 E_vdwl   =       -42.4187 
+E_coul   =       108.7813 E_long   =         0.0000 Press    =      -298.1742 
+---------------- Step    69200 ----- CPU =    209.5893 (sec) ----------------
+TotEng   =      1370.0487 KinEng   =       627.4627 Temp     =       308.2002 
+PotEng   =       742.5861 E_bond   =       187.6527 E_angle  =       293.9077 
+E_dihed  =       210.5041 E_impro  =         0.0000 E_vdwl   =       -41.7140 
+E_coul   =        92.2356 E_long   =         0.0000 Press    =      -362.1722 
+---------------- Step    69600 ----- CPU =    210.8464 (sec) ----------------
+TotEng   =      1344.7592 KinEng   =       620.1023 Temp     =       304.5849 
+PotEng   =       724.6568 E_bond   =       188.8701 E_angle  =       284.1170 
+E_dihed  =       218.1013 E_impro  =         0.0000 E_vdwl   =       -43.6108 
+E_coul   =        77.1793 E_long   =         0.0000 Press    =        56.6614 
+---------------- Step    70000 ----- CPU =    212.1034 (sec) ----------------
+TotEng   =      1339.4297 KinEng   =       584.4094 Temp     =       287.0531 
+PotEng   =       755.0203 E_bond   =       194.3960 E_angle  =       293.2603 
+E_dihed  =       217.3358 E_impro  =         0.0000 E_vdwl   =       -41.9937 
+E_coul   =        92.0218 E_long   =         0.0000 Press    =       590.0455 
+---------------- Step    70400 ----- CPU =    213.4399 (sec) ----------------
+TotEng   =      1304.1018 KinEng   =       594.5839 Temp     =       292.0506 
+PotEng   =       709.5179 E_bond   =       174.4518 E_angle  =       292.2746 
+E_dihed  =       208.7654 E_impro  =         0.0000 E_vdwl   =       -40.1981 
+E_coul   =        74.2243 E_long   =         0.0000 Press    =      -141.0669 
+---------------- Step    70800 ----- CPU =    214.6892 (sec) ----------------
+TotEng   =      1325.6253 KinEng   =       605.8016 Temp     =       297.5606 
+PotEng   =       719.8237 E_bond   =       192.1175 E_angle  =       282.7369 
+E_dihed  =       200.4095 E_impro  =         0.0000 E_vdwl   =       -46.0877 
+E_coul   =        90.6475 E_long   =         0.0000 Press    =      -558.1372 
+---------------- Step    71200 ----- CPU =    215.9295 (sec) ----------------
+TotEng   =      1366.1377 KinEng   =       628.9529 Temp     =       308.9322 
+PotEng   =       737.1848 E_bond   =       184.1749 E_angle  =       307.7461 
+E_dihed  =       203.7287 E_impro  =         0.0000 E_vdwl   =       -44.3280 
+E_coul   =        85.8631 E_long   =         0.0000 Press    =      -311.7294 
+---------------- Step    71600 ----- CPU =    217.1671 (sec) ----------------
+TotEng   =      1378.1656 KinEng   =       617.8869 Temp     =       303.4967 
+PotEng   =       760.2787 E_bond   =       192.9987 E_angle  =       307.2985 
+E_dihed  =       208.1172 E_impro  =         0.0000 E_vdwl   =       -39.1000 
+E_coul   =        90.9643 E_long   =         0.0000 Press    =        23.3371 
+---------------- Step    72000 ----- CPU =    218.5357 (sec) ----------------
+TotEng   =      1312.0369 KinEng   =       625.5881 Temp     =       307.2794 
+PotEng   =       686.4487 E_bond   =       166.3629 E_angle  =       297.3136 
+E_dihed  =       216.9647 E_impro  =         0.0000 E_vdwl   =       -48.2319 
+E_coul   =        54.0395 E_long   =         0.0000 Press    =       464.0647 
+---------------- Step    72400 ----- CPU =    219.7908 (sec) ----------------
+TotEng   =      1313.4989 KinEng   =       607.4134 Temp     =       298.3523 
+PotEng   =       706.0855 E_bond   =       177.6368 E_angle  =       275.6366 
+E_dihed  =       215.5301 E_impro  =         0.0000 E_vdwl   =       -47.1064 
+E_coul   =        84.3885 E_long   =         0.0000 Press    =       741.0082 
+---------------- Step    72800 ----- CPU =    221.0122 (sec) ----------------
+TotEng   =      1312.5127 KinEng   =       601.0332 Temp     =       295.2184 
+PotEng   =       711.4795 E_bond   =       181.8609 E_angle  =       293.2869 
+E_dihed  =       204.5921 E_impro  =         0.0000 E_vdwl   =       -48.3088 
+E_coul   =        80.0484 E_long   =         0.0000 Press    =      -430.6063 
+---------------- Step    73200 ----- CPU =    222.2370 (sec) ----------------
+TotEng   =      1323.8317 KinEng   =       598.6442 Temp     =       294.0450 
+PotEng   =       725.1874 E_bond   =       198.5165 E_angle  =       287.9212 
+E_dihed  =       201.3980 E_impro  =         0.0000 E_vdwl   =       -40.6918 
+E_coul   =        78.0435 E_long   =         0.0000 Press    =         0.6569 
+---------------- Step    73600 ----- CPU =    223.4566 (sec) ----------------
+TotEng   =      1354.5464 KinEng   =       586.4516 Temp     =       288.0562 
+PotEng   =       768.0948 E_bond   =       207.8103 E_angle  =       296.9395 
+E_dihed  =       212.3347 E_impro  =         0.0000 E_vdwl   =       -36.4454 
+E_coul   =        87.4558 E_long   =         0.0000 Press    =       605.1376 
+---------------- Step    74000 ----- CPU =    224.6842 (sec) ----------------
+TotEng   =      1352.9099 KinEng   =       583.8164 Temp     =       286.7618 
+PotEng   =       769.0934 E_bond   =       207.7009 E_angle  =       313.8881 
+E_dihed  =       213.7393 E_impro  =         0.0000 E_vdwl   =       -35.6535 
+E_coul   =        69.4187 E_long   =         0.0000 Press    =       239.9403 
+---------------- Step    74400 ----- CPU =    225.9044 (sec) ----------------
+TotEng   =      1358.6530 KinEng   =       618.6719 Temp     =       303.8823 
+PotEng   =       739.9810 E_bond   =       199.9427 E_angle  =       296.2567 
+E_dihed  =       210.3257 E_impro  =         0.0000 E_vdwl   =       -45.4152 
+E_coul   =        78.8711 E_long   =         0.0000 Press    =      -263.3618 
+---------------- Step    74800 ----- CPU =    227.1791 (sec) ----------------
+TotEng   =      1308.5742 KinEng   =       593.1146 Temp     =       291.3289 
+PotEng   =       715.4596 E_bond   =       198.8338 E_angle  =       281.0804 
+E_dihed  =       198.7008 E_impro  =         0.0000 E_vdwl   =       -43.4786 
+E_coul   =        80.3232 E_long   =         0.0000 Press    =      -144.0851 
+---------------- Step    75200 ----- CPU =    228.4555 (sec) ----------------
+TotEng   =      1293.6479 KinEng   =       577.4576 Temp     =       283.6384 
+PotEng   =       716.1903 E_bond   =       198.2586 E_angle  =       281.3652 
+E_dihed  =       203.8852 E_impro  =         0.0000 E_vdwl   =       -38.6871 
+E_coul   =        71.3686 E_long   =         0.0000 Press    =      -432.8989 
+---------------- Step    75600 ----- CPU =    229.7154 (sec) ----------------
+TotEng   =      1324.8565 KinEng   =       620.9579 Temp     =       305.0051 
+PotEng   =       703.8986 E_bond   =       187.8409 E_angle  =       282.9475 
+E_dihed  =       204.5997 E_impro  =         0.0000 E_vdwl   =       -35.8930 
+E_coul   =        64.4036 E_long   =         0.0000 Press    =       -29.2606 
+---------------- Step    76000 ----- CPU =    230.9871 (sec) ----------------
+TotEng   =      1347.8622 KinEng   =       614.3047 Temp     =       301.7372 
+PotEng   =       733.5576 E_bond   =       192.3248 E_angle  =       298.0824 
+E_dihed  =       213.2369 E_impro  =         0.0000 E_vdwl   =       -32.1703 
+E_coul   =        62.0837 E_long   =         0.0000 Press    =      1045.2243 
+---------------- Step    76400 ----- CPU =    232.3311 (sec) ----------------
+TotEng   =      1343.8700 KinEng   =       616.4469 Temp     =       302.7894 
+PotEng   =       727.4232 E_bond   =       195.6567 E_angle  =       293.7146 
+E_dihed  =       210.5215 E_impro  =         0.0000 E_vdwl   =       -36.9174 
+E_coul   =        64.4478 E_long   =         0.0000 Press    =       322.7840 
+---------------- Step    76800 ----- CPU =    233.6285 (sec) ----------------
+TotEng   =      1322.5663 KinEng   =       588.4552 Temp     =       289.0403 
+PotEng   =       734.1111 E_bond   =       206.7137 E_angle  =       283.0145 
+E_dihed  =       214.1194 E_impro  =         0.0000 E_vdwl   =       -35.1588 
+E_coul   =        65.4223 E_long   =         0.0000 Press    =        88.7699 
+---------------- Step    77200 ----- CPU =    235.0230 (sec) ----------------
+TotEng   =      1305.7085 KinEng   =       589.8560 Temp     =       289.7283 
+PotEng   =       715.8525 E_bond   =       188.9386 E_angle  =       277.3854 
+E_dihed  =       208.1824 E_impro  =         0.0000 E_vdwl   =       -42.9817 
+E_coul   =        84.3278 E_long   =         0.0000 Press    =        30.7483 
+---------------- Step    77600 ----- CPU =    236.3493 (sec) ----------------
+TotEng   =      1274.1661 KinEng   =       568.7727 Temp     =       279.3725 
+PotEng   =       705.3934 E_bond   =       183.7755 E_angle  =       280.0979 
+E_dihed  =       209.9355 E_impro  =         0.0000 E_vdwl   =       -49.7759 
+E_coul   =        81.3604 E_long   =         0.0000 Press    =      -200.7337 
+---------------- Step    78000 ----- CPU =    237.7059 (sec) ----------------
+TotEng   =      1317.7939 KinEng   =       597.1093 Temp     =       293.2911 
+PotEng   =       720.6846 E_bond   =       191.9468 E_angle  =       282.8206 
+E_dihed  =       209.7770 E_impro  =         0.0000 E_vdwl   =       -43.2907 
+E_coul   =        79.4309 E_long   =         0.0000 Press    =      -796.7893 
+---------------- Step    78400 ----- CPU =    239.0290 (sec) ----------------
+TotEng   =      1367.9768 KinEng   =       603.9365 Temp     =       296.6445 
+PotEng   =       764.0403 E_bond   =       176.1294 E_angle  =       314.6778 
+E_dihed  =       211.4242 E_impro  =         0.0000 E_vdwl   =       -36.0808 
+E_coul   =        97.8898 E_long   =         0.0000 Press    =       173.4090 
+---------------- Step    78800 ----- CPU =    240.4096 (sec) ----------------
+TotEng   =      1359.1585 KinEng   =       617.4459 Temp     =       303.2801 
+PotEng   =       741.7126 E_bond   =       179.6412 E_angle  =       300.3611 
+E_dihed  =       214.4765 E_impro  =         0.0000 E_vdwl   =       -31.0435 
+E_coul   =        78.2772 E_long   =         0.0000 Press    =       720.3653 
+---------------- Step    79200 ----- CPU =    241.7331 (sec) ----------------
+TotEng   =      1359.9321 KinEng   =       631.5348 Temp     =       310.2003 
+PotEng   =       728.3973 E_bond   =       200.5615 E_angle  =       285.4740 
+E_dihed  =       201.9810 E_impro  =         0.0000 E_vdwl   =       -45.9776 
+E_coul   =        86.3584 E_long   =         0.0000 Press    =        16.5644 
+---------------- Step    79600 ----- CPU =    243.2602 (sec) ----------------
+TotEng   =      1313.6860 KinEng   =       607.2679 Temp     =       298.2808 
+PotEng   =       706.4181 E_bond   =       178.4763 E_angle  =       294.2268 
+E_dihed  =       200.8043 E_impro  =         0.0000 E_vdwl   =       -46.3231 
+E_coul   =        79.2337 E_long   =         0.0000 Press    =      -567.0073 
+---------------- Step    80000 ----- CPU =    244.6083 (sec) ----------------
+TotEng   =      1312.0350 KinEng   =       587.4765 Temp     =       288.5596 
+PotEng   =       724.5585 E_bond   =       183.4234 E_angle  =       287.9094 
+E_dihed  =       203.5878 E_impro  =         0.0000 E_vdwl   =       -46.3630 
+E_coul   =        96.0008 E_long   =         0.0000 Press    =      -576.8846 
+Loop time of 244.608 on 1 procs for 80000 steps with 684 atoms
+
+Pair  time (%) = 176.645 (72.2156)
+Bond  time (%) = 59.8221 (24.4563)
+Neigh time (%) = 3.35489 (1.37154)
+Comm  time (%) = 2.34028 (0.956746)
+Outpt time (%) = 0.372002 (0.152081)
+Other time (%) = 2.07364 (0.847738)
+
+Nlocal:    684 ave 684 max 684 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3443 ave 3443 max 3443 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    120721 ave 120721 max 120721 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 120721
+Ave neighs/atom = 176.493
+Ave special neighs/atom = 10.7895
+Neighbor list builds = 583
+Dangerous builds = 0
+
+# keep a restart of this, too.
+write_restart hexane_cyclohexane_nvt.restart
+# this still has not been relaxed for pressure,
+# but it should be pretty close.
+
diff --git a/tests/data/phonopy/control.in b/tests/data/phonopy/control.in
new file mode 100644
index 0000000..1932858
--- /dev/null
+++ b/tests/data/phonopy/control.in
@@ -0,0 +1,115 @@
+# control file used to get the finite displacements in the phonon calculations
+  xc           pw-lda
+  relativistic atomic_zora scalar
+  k_grid                     12 12 12 
+  # Slightly overconverged kp, would need 10.05
+  sc_accuracy_rho            1E-6
+  sc_accuracy_eev            1E-4
+  sc_accuracy_etot           1E-6
+  sc_accuracy_forces         1E-4
+  sc_iter_limit         100
+
+  occupation_type gaussian  0.01
+
+  mixer           pulay
+    n_max_pulay               10
+    charge_mix_param          0.4
+
+
+  phonon displacement 0.01
+  phonon supercell -1 1 1   1 -1 1  1 1 -1
+  phonon frequency_units cm^-1
+
+#  phonon cv    0     800   801       200
+   phonon dos   0     800   800  1    50
+   phonon free_energy   0  1200  1200 50
+
+
+  phonon band  0     0     0     0.00  0.25  0.25  100   Gamma  Delta
+  phonon band  0.00  0.25  0.25  0     0.5   0.5   100   Delta  X
+  phonon band  0     0.5   0.5   0.25  0.50  0.75  100   X      W
+  phonon band  0.25  0.50  0.75  0.375 0.375 0.75  100   W      K
+  phonon band  0.375 0.375 0.75  0     0     0     100   K      Gamma
+  phonon band  0     0     0     0.25  0.25  0.25  100   Gamma  Lambda
+  phonon band  0.25  0.25  0.25  0.5   0.5   0.5   100   Lambda L
+
+################################################################################
+#
+#  FHI-aims code project
+#  VB, Fritz-Haber Institut, 2009
+#
+#  Suggested "light" defaults for Ge atom (to be pasted into control.in file)
+#  Be sure to double-check any results obtained with these settings for post-processing,
+#  e.g., with the "tight" defaults and larger basis sets.
+#
+################################################################################
+  species        Ge
+#     global species definitions
+    nucleus             32
+    mass                72.64
+#
+    l_hartree           4
+#
+    cut_pot             3.5          1.5  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         54 5.0
+    radial_multiplier   1
+    angular_grids       specified
+      division   0.0947  110
+      division   0.1314  194
+      division   0.7746  302
+#      division   0.8710  434
+#      division   0.9770  590
+#      division   1.1356  770
+#      division   2.6430  974
+#      outer_grid  974
+      outer_grid  302
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      4  s   2.
+    valence      4  p   2.
+    valence      3  d  10.
+#     ion occupancy
+    ion_occ      4  s   1.
+    ion_occ      4  p   1.
+    ion_occ      3  d  10.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.80 A, 2.00 A, 2.35 A, 3.00 A, 4.00 A
+#
+################################################################################
+#  "First tier" - improvements: -329.04 meV to -37.61 meV 
+     hydro 2 p 1.4
+     hydro 3 d 4.3
+#     hydro 4 f 7.4
+     hydro 3 s 3.4
+#  "Second tier" - improvements: -13.91 meV to -1.23 meV
+#     hydro 5 g 10.8
+#     hydro 3 d 2.5
+#     hydro 3 p 3.3
+#     hydro 4 f 12
+#     hydro 6 h 15.6
+#     hydro 3 s 7.2
+#  "Third tier" - improvements: -1.47 meV to -0.40 meV
+#     hydro 3 d 5.8
+#     hydro 4 f 4.3
+#     hydro 5 g 11.6
+#     hydro 5 s 14.8
+#     hydro 4 p 3.9
+#  "Fourth tier"  -improvements: -0.39 meV to -0.11 meV
+#     hydro 4 f 23.2
+#     hydro 2 s 6.2
+#     hydro 5 d 9.8
+#     hydro 5 p 6
+#     hydro 6 h 14.8
+#  Further functions - -0.13 meV and below
+#     hydro 5 f 9.6
diff --git a/tests/data/phonopy/geometry.in b/tests/data/phonopy/geometry.in
new file mode 100644
index 0000000..05b12cd
--- /dev/null
+++ b/tests/data/phonopy/geometry.in
@@ -0,0 +1,5 @@
+lattice_vector 0   2.76360 2.76360
+lattice_vector 2.76360   0 2.76360
+lattice_vector 2.76360 2.76360   0
+atom 0 0 0 Ge 
+atom 1.3818000000 1.3818000000 1.3818000000 Ge
diff --git a/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub
new file mode 100644
index 0000000..030dd6b
--- /dev/null
+++ b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub
@@ -0,0 +1,25 @@
+### run in /bin/bash
+#$ -S /bin/bash
+### join stdout and stderr
+#$ -j y
+### change to current working dir
+#$ -cwd
+### send no mail
+#$ -m n
+### my email address
+#$ -M my
+### Parallel Environment
+#$ -pe impi 16
+### wallclock, e.g. 3600 seconds
+#$ -l h_rt=80000
+### virtual memory (45G is max. on AIMS)
+#$ -l h_vmem=22G
+
+module load impi
+module load mkl
+export LD_LIBRARY_PATH="/afs/@cell/common/soft/intel/Compiler/11.0/c/mkl/lib/em64t/"
+
+
+binary='/u/abha/fhi-aims-13/bin/aims.012513.scalapack.mpi.x'
+
+mpiexec -n $NSLOTS $binary  > tmp.out
diff --git a/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub.o449118 b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub.o449118
new file mode 100644
index 0000000..e69de29
diff --git a/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub.po449118 b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub.po449118
new file mode 100644
index 0000000..264b338
--- /dev/null
+++ b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub.po449118
@@ -0,0 +1,9 @@
+-catch_rsh /var/spool/SGE6/aims125/active_jobs/449118.1/pe_hostfile /afs/ipp/.cs/intel/impi/4.0.0
+aims125
+aims398
+start_impi_sles11.sh: check for local mpd daemon (1 of 5)
+start_impi_sles11.sh: check for local mpd daemon (2 of 5)
+start_impi_sles11.sh: check for mpd daemons (1 of 5)
+start_impi_sles11.sh: check for mpd daemons (2 of 5)
+start_impi_sles11.sh: got all 2 of 2 nodes
+-catch_rsh /afs/ipp/.cs/intel/impi/4.0.0
diff --git a/tests/data/phonopy/phonopy-FHI-aims-displacement-01/control.in b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/control.in
new file mode 100644
index 0000000..1932858
--- /dev/null
+++ b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/control.in
@@ -0,0 +1,115 @@
+# control file used to get the finite displacements in the phonon calculations
+  xc           pw-lda
+  relativistic atomic_zora scalar
+  k_grid                     12 12 12 
+  # Slightly overconverged kp, would need 10.05
+  sc_accuracy_rho            1E-6
+  sc_accuracy_eev            1E-4
+  sc_accuracy_etot           1E-6
+  sc_accuracy_forces         1E-4
+  sc_iter_limit         100
+
+  occupation_type gaussian  0.01
+
+  mixer           pulay
+    n_max_pulay               10
+    charge_mix_param          0.4
+
+
+  phonon displacement 0.01
+  phonon supercell -1 1 1   1 -1 1  1 1 -1
+  phonon frequency_units cm^-1
+
+#  phonon cv    0     800   801       200
+   phonon dos   0     800   800  1    50
+   phonon free_energy   0  1200  1200 50
+
+
+  phonon band  0     0     0     0.00  0.25  0.25  100   Gamma  Delta
+  phonon band  0.00  0.25  0.25  0     0.5   0.5   100   Delta  X
+  phonon band  0     0.5   0.5   0.25  0.50  0.75  100   X      W
+  phonon band  0.25  0.50  0.75  0.375 0.375 0.75  100   W      K
+  phonon band  0.375 0.375 0.75  0     0     0     100   K      Gamma
+  phonon band  0     0     0     0.25  0.25  0.25  100   Gamma  Lambda
+  phonon band  0.25  0.25  0.25  0.5   0.5   0.5   100   Lambda L
+
+################################################################################
+#
+#  FHI-aims code project
+#  VB, Fritz-Haber Institut, 2009
+#
+#  Suggested "light" defaults for Ge atom (to be pasted into control.in file)
+#  Be sure to double-check any results obtained with these settings for post-processing,
+#  e.g., with the "tight" defaults and larger basis sets.
+#
+################################################################################
+  species        Ge
+#     global species definitions
+    nucleus             32
+    mass                72.64
+#
+    l_hartree           4
+#
+    cut_pot             3.5          1.5  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         54 5.0
+    radial_multiplier   1
+    angular_grids       specified
+      division   0.0947  110
+      division   0.1314  194
+      division   0.7746  302
+#      division   0.8710  434
+#      division   0.9770  590
+#      division   1.1356  770
+#      division   2.6430  974
+#      outer_grid  974
+      outer_grid  302
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      4  s   2.
+    valence      4  p   2.
+    valence      3  d  10.
+#     ion occupancy
+    ion_occ      4  s   1.
+    ion_occ      4  p   1.
+    ion_occ      3  d  10.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.80 A, 2.00 A, 2.35 A, 3.00 A, 4.00 A
+#
+################################################################################
+#  "First tier" - improvements: -329.04 meV to -37.61 meV 
+     hydro 2 p 1.4
+     hydro 3 d 4.3
+#     hydro 4 f 7.4
+     hydro 3 s 3.4
+#  "Second tier" - improvements: -13.91 meV to -1.23 meV
+#     hydro 5 g 10.8
+#     hydro 3 d 2.5
+#     hydro 3 p 3.3
+#     hydro 4 f 12
+#     hydro 6 h 15.6
+#     hydro 3 s 7.2
+#  "Third tier" - improvements: -1.47 meV to -0.40 meV
+#     hydro 3 d 5.8
+#     hydro 4 f 4.3
+#     hydro 5 g 11.6
+#     hydro 5 s 14.8
+#     hydro 4 p 3.9
+#  "Fourth tier"  -improvements: -0.39 meV to -0.11 meV
+#     hydro 4 f 23.2
+#     hydro 2 s 6.2
+#     hydro 5 d 9.8
+#     hydro 5 p 6
+#     hydro 6 h 14.8
+#  Further functions - -0.13 meV and below
+#     hydro 5 f 9.6
diff --git a/tests/data/phonopy/phonopy-FHI-aims-displacement-01/geometry.in b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/geometry.in
new file mode 100644
index 0000000..c502995
--- /dev/null
+++ b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/geometry.in
@@ -0,0 +1,13 @@
+# geometry.in for FHI-aims 
+# | generated by phonopy.FHIaims.write_aims() 
+lattice_vector 5.5271999999999988 0.0000000000000000 0.0000000000000000 
+lattice_vector 0.0000000000000000 5.5271999999999988 0.0000000000000000 
+lattice_vector 0.0000000000000000 0.0000000000000000 5.5271999999999988 
+atom 0.0100000000000000 0.0000000000000000 0.0000000000000000 Ge 
+atom 5.5271999999999988 2.7635999999999994 2.7635999999999994 Ge 
+atom 2.7635999999999994 0.0000000000000000 2.7635999999999994 Ge 
+atom 2.7635999999999989 2.7635999999999994 0.0000000000000000 Ge 
+atom 1.3817999999999995 1.3817999999999997 1.3817999999999997 Ge 
+atom 1.3817999999999993 4.1453999999999986 4.1453999999999986 Ge 
+atom 4.1453999999999986 1.3817999999999997 4.1453999999999986 Ge 
+atom 4.1453999999999986 4.1453999999999986 1.3817999999999997 Ge 
diff --git a/tests/data/phonopy/phonopy-FHI-aims-displacement-01/phonopy-FHI-aims-displacement-01.out b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/phonopy-FHI-aims-displacement-01.out
new file mode 100644
index 0000000..358298a
--- /dev/null
+++ b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/phonopy-FHI-aims-displacement-01.out
@@ -0,0 +1,2442 @@
+  MPI-parallelism will be employed.
+------------------------------------------------------------
+          Invoking FHI-aims ...
+          Version 012513
+          Compiled on 2013/02/11 at 12:22:23 on host aims02.
+
+          When using FHI-aims, please cite the following reference:
+
+          Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu,
+          Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler,
+          'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals: FHI-aims',
+          Computer Physics Communications 180, 2175-2196 (2009)
+
+------------------------------------------------------------
+
+  Date     :  20130211, Time     :  174551.698
+  Time zero on CPU 1             :   0.680030000000000E-01  s.
+  Internal wall clock time zero  :           129836751.698  s.
+
+  Using       16 parallel tasks.
+  Task        0 on host aims125 reporting.
+  Task        1 on host aims125 reporting.
+  Task        2 on host aims125 reporting.
+  Task        3 on host aims125 reporting.
+  Task        4 on host aims125 reporting.
+  Task        5 on host aims125 reporting.
+  Task        6 on host aims125 reporting.
+  Task        7 on host aims125 reporting.
+  Task        8 on host aims398 reporting.
+  Task        9 on host aims398 reporting.
+  Task       10 on host aims398 reporting.
+  Task       11 on host aims398 reporting.
+  Task       12 on host aims398 reporting.
+  Task       13 on host aims398 reporting.
+  Task       14 on host aims398 reporting.
+  Task       15 on host aims398 reporting.
+
+  Performing system and environment tests:
+  *** Environment variable OMP_NUM_THREADS is not set
+  *** For performance reasons you might want to set it to 1
+  | Checking for scalapack...
+  | Testing pdtran()...
+  | All pdtran() tests passed.
+
+  Obtaining array dimensions for all initial allocations:
+  
+  -----------------------------------------------------------------------
+  Parsing control.in (first pass over file, find array dimensions only).
+  The contents of control.in will be repeated verbatim below
+  unless switched off by setting 'verbatim_writeout .false.' .
+  in the first line of control.in .
+  -----------------------------------------------------------------------
+  
+  # control file used to get the finite displacements in the phonon calculations
+    xc           pw-lda
+    relativistic atomic_zora scalar
+    k_grid                     12 12 12
+    # Slightly overconverged kp, would need 10.05
+    sc_accuracy_rho            1E-6
+    sc_accuracy_eev            1E-4
+    sc_accuracy_etot           1E-6
+    sc_accuracy_forces         1E-4
+    sc_iter_limit         100
+  
+    occupation_type gaussian  0.01
+  
+    mixer           pulay
+      n_max_pulay               10
+      charge_mix_param          0.4
+  
+  
+    phonon displacement 0.01
+    phonon supercell -1 1 1   1 -1 1  1 1 -1
+    phonon frequency_units cm^-1
+  
+  #  phonon cv    0     800   801       200
+     phonon dos   0     800   800  1    50
+     phonon free_energy   0  1200  1200 50
+  
+  
+    phonon band  0     0     0     0.00  0.25  0.25  100   Gamma  Delta
+    phonon band  0.00  0.25  0.25  0     0.5   0.5   100   Delta  X
+    phonon band  0     0.5   0.5   0.25  0.50  0.75  100   X      W
+    phonon band  0.25  0.50  0.75  0.375 0.375 0.75  100   W      K
+    phonon band  0.375 0.375 0.75  0     0     0     100   K      Gamma
+    phonon band  0     0     0     0.25  0.25  0.25  100   Gamma  Lambda
+    phonon band  0.25  0.25  0.25  0.5   0.5   0.5   100   Lambda L
+  
+  ################################################################################
+  #
+  #  FHI-aims code project
+  #  VB, Fritz-Haber Institut, 2009
+  #
+  #  Suggested "light" defaults for Ge atom (to be pasted into control.in file)
+  #  Be sure to double-check any results obtained with these settings for post-processing,
+  #  e.g., with the "tight" defaults and larger basis sets.
+  #
+  ################################################################################
+    species        Ge
+  #     global species definitions
+      nucleus             32
+      mass                72.64
+  #
+      l_hartree           4
+  #
+      cut_pot             3.5          1.5  1.0
+      basis_dep_cutoff    1e-4
+  #
+      radial_base         54 5.0
+      radial_multiplier   1
+      angular_grids       specified
+        division   0.0947  110
+        division   0.1314  194
+        division   0.7746  302
+  #      division   0.8710  434
+  #      division   0.9770  590
+  #      division   1.1356  770
+  #      division   2.6430  974
+  #      outer_grid  974
+        outer_grid  302
+  ################################################################################
+  #
+  #  Definition of "minimal" basis
+  #
+  ################################################################################
+  #     valence basis states
+      valence      4  s   2.
+      valence      4  p   2.
+      valence      3  d  10.
+  #     ion occupancy
+      ion_occ      4  s   1.
+      ion_occ      4  p   1.
+      ion_occ      3  d  10.
+  ################################################################################
+  #
+  #  Suggested additional basis functions. For production calculations,
+  #  uncomment them one after another (the most important basis functions are
+  #  listed first).
+  #
+  #  Constructed for dimers: 1.80 A, 2.00 A, 2.35 A, 3.00 A, 4.00 A
+  #
+  ################################################################################
+  #  "First tier" - improvements: -329.04 meV to -37.61 meV
+       hydro 2 p 1.4
+       hydro 3 d 4.3
+  #     hydro 4 f 7.4
+       hydro 3 s 3.4
+  #  "Second tier" - improvements: -13.91 meV to -1.23 meV
+  #     hydro 5 g 10.8
+  #     hydro 3 d 2.5
+  #     hydro 3 p 3.3
+  #     hydro 4 f 12
+  #     hydro 6 h 15.6
+  #     hydro 3 s 7.2
+  #  "Third tier" - improvements: -1.47 meV to -0.40 meV
+  #     hydro 3 d 5.8
+  #     hydro 4 f 4.3
+  #     hydro 5 g 11.6
+  #     hydro 5 s 14.8
+  #     hydro 4 p 3.9
+  #  "Fourth tier"  -improvements: -0.39 meV to -0.11 meV
+  #     hydro 4 f 23.2
+  #     hydro 2 s 6.2
+  #     hydro 5 d 9.8
+  #     hydro 5 p 6
+  #     hydro 6 h 14.8
+  #  Further functions - -0.13 meV and below
+  #     hydro 5 f 9.6
+  
+  -----------------------------------------------------------------------
+  Completed first pass over input file control.in .
+  -----------------------------------------------------------------------
+  
+  
+  -----------------------------------------------------------------------
+  Parsing geometry.in (first pass over file, find array dimensions only).
+  The contents of geometry.in will be repeated verbatim below
+  unless switched off by setting 'verbatim_writeout .false.' .
+  in the first line of geometry.in .
+  -----------------------------------------------------------------------
+  
+  # geometry.in for FHI-aims
+  # | generated by phonopy.FHIaims.write_aims()
+  lattice_vector 5.5271999999999988 0.0000000000000000 0.0000000000000000
+  lattice_vector 0.0000000000000000 5.5271999999999988 0.0000000000000000
+  lattice_vector 0.0000000000000000 0.0000000000000000 5.5271999999999988
+  atom 0.0100000000000000 0.0000000000000000 0.0000000000000000 Ge
+  atom 5.5271999999999988 2.7635999999999994 2.7635999999999994 Ge
+  atom 2.7635999999999994 0.0000000000000000 2.7635999999999994 Ge
+  atom 2.7635999999999989 2.7635999999999994 0.0000000000000000 Ge
+  atom 1.3817999999999995 1.3817999999999997 1.3817999999999997 Ge
+  atom 1.3817999999999993 4.1453999999999986 4.1453999999999986 Ge
+  atom 4.1453999999999986 1.3817999999999997 4.1453999999999986 Ge
+  atom 4.1453999999999986 4.1453999999999986 1.3817999999999997 Ge
+  
+  -----------------------------------------------------------------------
+  Completed first pass over input file geometry.in .
+  -----------------------------------------------------------------------
+  
+ 
+  Basic array size parameters: 
+  | Number of species                 :        1
+  | Number of atoms                   :        8
+  | Number of lattice vectors         :        3
+  | Max. basis fn. angular momentum   :        2
+  | Max. atomic/ionic basis occupied n:        4
+  | Max. number of basis fn. types    :        2
+  | Max. radial fns per species/type  :        8
+  | Max. logarithmic grid size        :     1414
+  | Max. radial integration grid size :       54
+  | Max. angular integration grid size:      302
+  | Max. angular grid division number :        8
+  | Radial grid for Hartree potential :     1414
+  | Number of spin channels           :        1
+
+------------------------------------------------------------
+          Reading file control.in.
+------------------------------------------------------------
+  XC: Using Perdew-Wang parametrisation of Ceperley-Alder LDA.
+  Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA.
+  Found k-point grid:        12        12        12
+  Convergence accuracy of self-consistent charge density: 0.1000E-05
+  Convergence accuracy of sum of eigenvalues: 0.1000E-03
+  Convergence accuracy of total energy: 0.1000E-05
+  Convergence accuracy of forces: 0.1000E-03
+  Maximum number of s.-c. iterations  :   100
+  Occupation type: Gaussian broadening, width =   0.100000E-01 eV.
+  Using pulay charge density mixing.
+  Pulay mixing - number of memorized iterations:   10
+  Charge density mixing - mixing parameter:     0.4000
+  Found phonon prescription, this only works if called from within phonon script.
+ 
+  Reading configuration options for species Ge                  .
+  | Found nuclear charge :  32.0000
+  | Found atomic mass :    72.6400000000000      amu
+  | Found l_max for Hartree potential  :   4
+  | Found cutoff potl. onset [A], width [A], scale factor :    3.50000    1.50000    1.00000
+  | Threshold for basis-dependent cutoff potential is   0.100000E-03
+  | Found data for basic radial integration grid :    54 points, outermost radius =    5.000 A
+  | Found multiplier for basic radial grid :   1
+  | Found angular grid specification: user-specified.
+  | Specified grid contains     4 separate shells.
+  | Check grid settings after all constraints further below.
+  | Found free-atom valence shell :  4 s   2.000
+  | Found free-atom valence shell :  4 p   2.000
+  | Found free-atom valence shell :  3 d  10.000
+  | No ionic wave fns used. Skipping ion_occ.
+  | No ionic wave fns used. Skipping ion_occ.
+  | No ionic wave fns used. Skipping ion_occ.
+  | Found hydrogenic basis function :  2 p   1.400
+  | Found hydrogenic basis function :  3 d   4.300
+  | Found hydrogenic basis function :  3 s   3.400
+  Species Ge                  : Missing cutoff potential type.
+  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
+  Species Ge: No 'logarithmic' tag. Using default grid for free atom:
+  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
+  Species Ge: On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
+  Using default value basis_acc =  0.1000000E-03.
+  Species Ge                  : Using default innermost maximum threshold i_radial=  2 for radial functions.
+  Species Ge                  : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA.
+  Species Ge                  : Basic radial grid will be enhanced according to radial_multiplier =   1, to contain    54 grid points.
+ 
+  Finished reading input file 'control.in'. Consistency checks are next.
+ 
+  Target number of points in a grid batch is not set. Defaulting to  100
+  Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning.
+  Batch size limit is not set. Defaulting to    200
+  By default, will store active basis functions for each batch.
+  If in need of memory, prune_basis_once .false. can be used to disable this option.
+  communication_type for Hartree potential was not specified.
+  Defaulting to calc_hartree .
+  Pulay mixer: Number of initial linear mixing iterations not set.
+  Defaulting to    0 iterations.
+  Work space size for distributed Hartree potential not set.
+  Defaulting to   0.200000E+03 MB.
+  Algorithm-dependent basis array size parameters:
+  | n_max_pulay                         :       10
+  Geometry relaxation not requested: no relaxation will be performed.
+  Handling of forces: Unphysical translation and rotation will be removed from forces.
+  No accuracy limit for integral partition fn. given. Defaulting to 0.1000E-14.
+  No threshold value for u(r) in integrations given. Defaulting to 0.1000E-05.
+  No accuracy for occupation numbers given. Defaulting to 0.1000E-07.
+  No threshold value for occupation numbers given. Defaulting to 0.0000E+00.
+  No accuracy for fermi level given. Defaulting to 0.1000E-19.
+  Maximum # of iterations to find E_F not set. Defaulting to  200.
+  Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'.
+  Defaulting to serial version, 'lapack_fast', since more k-points than CPUs available.
+  Will not use alltoall communication since running on < 1024 CPUs.
+  Threshold for basis singularities not set.
+  Default threshold for basis singularities: 0.1000E-04
+  partition_type (choice of integration weights) for integrals was not specified.
+  | Using a version of the partition function of Stratmann and coworkers ('stratmann_smoother').
+  | At each grid point, the set of atoms used to build the partition table is smoothly restricted to
+  | only those atoms whose free-atom density would be non-zero at that grid point.
+  Partitioning for Hartree potential was not defined. Using partition_type for integrals.
+  | Adjusted default value of keyword multip_moments_threshold to:       0.10000000E-11
+  | This value may affect high angular momentum components of the Hartree potential in periodic systems.
+  Spin handling was not defined in control.in. Defaulting to unpolarized case.
+  Angular momentum expansion for Kerker preconditioner not set explicitly.
+  | Using default value of   0
+  No explicit requirement for turning off preconditioner.
+  | By default, it will be turned off when the charge convergence reaches
+  | sc_accuracy_rho  =   0.100000E-05
+  | sc_accuracy_eev  =   0.100000E-03
+  | sc_accuracy_etot =   0.100000E-05
+  No special mixing parameter while Kerker preconditioner is on.
+  Using default: charge_mix_param =     0.4000.
+  No q(lm)/r^(l+1) cutoff set for long-range Hartree potential.
+  | Using default value of  0.100000E-09 .
+  | Verify using the multipole_threshold keyword.
+  Defaulting to new monopole extrapolation.
+  Density update method: automatic selection selected.
+  Using density matrix based charge density update.
+  Using density matrix based charge density update.
+  Using packed matrix style: index .
+  Defaulting to use time-reversal symmetry for k-point grid.
+------------------------------------------------------------
+
+
+------------------------------------------------------------
+          Reading geometry description geometry.in.
+------------------------------------------------------------
+  Input structure read successfully.
+  The structure contains        8 atoms,  and a total of        256.000 electrons.
+
+  Input geometry:
+  | Unit cell:
+  |         5.527200         0.000000         0.000000
+  |         0.000000         5.527200         0.000000
+  |         0.000000         0.000000         5.527200
+  | Atomic structure:
+  |       Atom                x [A]            y [A]            z [A]
+  |    1: Species Ge         0.010000         0.000000         0.000000
+  |    2: Species Ge         5.527200         2.763600         2.763600
+  |    3: Species Ge         2.763600         0.000000         2.763600
+  |    4: Species Ge         2.763600         2.763600         0.000000
+  |    5: Species Ge         1.381800         1.381800         1.381800
+  |    6: Species Ge         1.381800         4.145400         4.145400
+  |    7: Species Ge         4.145400         1.381800         4.145400
+  |    8: Species Ge         4.145400         4.145400         1.381800
+  |
+
+  Quantities derived from the lattice vectors:
+  | Reciprocal lattice vector 1:  1.136775  0.000000  0.000000
+  | Reciprocal lattice vector 2:  0.000000  1.136775  0.000000
+  | Reciprocal lattice vector 3:  0.000000  0.000000  1.136775
+  | Unit cell volume                               :   0.168856E+03  A^3
+
+  Number of empty states per atom not set in control.in - providing a guess from actual geometry.
+  | Total number of empty states used during s.c.f. cycle:       44
+  If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value.
+
+  Structure-dependent array size parameters: 
+  | Maximum number of distinct radial functions  :       11
+  | Maximum number of basis functions            :      216
+  | Number of Kohn-Sham states (occupied + empty):      172
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Preparing all fixed parts of the calculation.
+------------------------------------------------------------
+  Determining machine precision:
+    2.225073858507201E-308
+  Setting up grids for atomic and cluster calculations.
+
+  Creating wave function, potential, and density for free atoms.
+
+  Species: Ge
+
+  List of occupied orbitals and eigenvalues:
+    n    l              occ      energy [Ha]    energy [eV]
+    1    0           2.0000      -407.274625    -11082.5064
+    2    0           2.0000       -50.416293     -1371.8971
+    3    0           2.0000        -6.153267      -167.4389
+    4    0           2.0000        -0.429674       -11.6920
+    2    1           6.0000       -44.097452     -1199.9527
+    3    1           6.0000        -4.228301      -115.0579
+    4    1           2.0000        -0.138849        -3.7783
+    3    2          10.0000        -1.075023       -29.2529
+
+  Creating fixed part of basis set: Ionic, confined, hydrogenic.
+ 
+  Ge                   hydrogenic:
+ 
+  List of hydrogenic basis orbitals: 
+    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
+    2    1         1.400000        -6.4613           1.479492           1.479492           4.611819
+    3    2         4.300000       -27.9487           1.103293           1.103293           4.555783
+    3    0         3.400000       -17.2768           0.114943           2.008370           4.611819
+ 
+
+  Adding cutoff potential to free-atom effective potential.
+  Creating atomic-like basis functions for current effective potential.
+
+  Species Ge                  :
+
+  List of atomic basis orbitals and eigenvalues:
+    n    l      energy [Ha]    energy [eV]    outer radius [A]
+    1    0      -407.274625    -11082.5064       0.328909
+    2    0       -50.416293     -1371.8971       0.952752
+    3    0        -6.153267      -167.4389       2.628131
+    4    0        -0.429674       -11.6920       4.555783
+    2    1       -44.097452     -1199.9527       0.988343
+    3    1        -4.228301      -115.0579       3.043392
+    4    1        -0.138849        -3.7783       4.611819
+    3    2        -1.075023       -29.2529       4.285651
+
+  Assembling full basis from fixed parts.
+  | Species Ge :   atomic orbital   1 s accepted.
+  | Species Ge :   atomic orbital   2 s accepted.
+  | Species Ge :   atomic orbital   3 s accepted.
+  | Species Ge :   atomic orbital   4 s accepted.
+  | Species Ge :    hydro orbital   3 s accepted.
+  | Species Ge :   atomic orbital   2 p accepted.
+  | Species Ge :   atomic orbital   3 p accepted.
+  | Species Ge :   atomic orbital   4 p accepted.
+  | Species Ge :    hydro orbital   2 p accepted.
+  | Species Ge :   atomic orbital   3 d accepted.
+  | Species Ge :    hydro orbital   3 d accepted.
+ 
+  Basis size parameters after reduction:
+  | Total number of radial functions:       11
+  | Total number of basis functions :      216
+ 
+  Preparing densities etc. for the partition functions (integrals / Hartree potential).
+
+  Preparations completed.
+  max(cpu_time)          :      0.120 s.
+  Wall clock time (cpu1) :      0.117 s.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency loop: Initialization.
+
+          Date     :  20130211, Time     :  174551.932
+------------------------------------------------------------
+
+  Initializing index lists of integration centers etc. from given atomic structure:
+  Mapping all atomic coordinates to central unit cell.
+
+  Initializing the k-points
+          Using symmetry for reducing the k-points
+  | k-points reduced from:     1728 to      868
+  | Number of k-points                             :       868
+  The eigenvectors in the calculations are COMPLEX.
+  | K-points in task   0:        54
+  | K-points in task   1:        55
+  | K-points in task   2:        55
+  | K-points in task   3:        55
+  | K-points in task   4:        55
+  | K-points in task   5:        54
+  | K-points in task   6:        54
+  | K-points in task   7:        54
+  | K-points in task   8:        54
+  | K-points in task   9:        54
+  | K-points in task  10:        54
+  | K-points in task  11:        54
+  | K-points in task  12:        54
+  | K-points in task  13:        54
+  | K-points in task  14:        54
+  | K-points in task  15:        54
+  | Number of basis functions in the Hamiltonian integrals :      2919
+  | Number of basis functions in a single unit cell        :       216
+  | Number of centers in hartree potential         :       694
+  | Number of centers in hartree multipole         :       485
+  | Number of centers in electron density summation:       311
+  | Number of centers in basis integrals           :       325
+  | Number of centers in integrals                 :       143
+  | Consuming       1030 KiB for k_phase.
+  | Number of super-cells :                  76
+  | Size of matrix packed + index :      290097
+  Partitioning the integration grid into batches with parallel hashing+maxmin method.
+  | Number of batches:     1536
+  | Maximal batch size:      79
+  | Minimal batch size:      63
+  | Average batch size:      70.812
+  | Standard deviation of batch sizes:       3.437
+
+  Integration load balanced across    16 MPI tasks.
+  Work distribution over tasks is as follows:
+  Task     0 has       6763 integration points.
+  Task     1 has       6774 integration points.
+  Task     2 has       6797 integration points.
+  Task     3 has       6796 integration points.
+  Task     4 has       6798 integration points.
+  Task     5 has       6833 integration points.
+  Task     6 has       6799 integration points.
+  Task     7 has       6824 integration points.
+  Task     8 has       6800 integration points.
+  Task     9 has       6763 integration points.
+  Task    10 has       6829 integration points.
+  Task    11 has       6825 integration points.
+  Task    12 has       6830 integration points.
+  Task    13 has       6776 integration points.
+  Task    14 has       6799 integration points.
+  Task    15 has       6762 integration points.
+  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
+  | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free
+  | (-- VB: in principle, multipole_radius_free should be larger, hence this output)
+  | Species        1: outer_partition_radius =              4.999999999999999 AA, multipole_radius_free =              5.023853058462528 AA.
+  | Original list of interatomic distances with         325 x        325 entries is created.
+  | Net number of integration points:   108768
+  | of which are non-zero points    :   102496
+  | Average free-atom electrostatic potential              :    -15.83103376 eV
+  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
+  | Maximal number of non-zero basis functions:      550 in task     0
+  | Maximal number of non-zero basis functions:      562 in task     1
+  | Maximal number of non-zero basis functions:      547 in task     2
+  | Maximal number of non-zero basis functions:      542 in task     3
+  | Maximal number of non-zero basis functions:      563 in task     4
+  | Maximal number of non-zero basis functions:      539 in task     5
+  | Maximal number of non-zero basis functions:      570 in task     6
+  | Maximal number of non-zero basis functions:      550 in task     7
+  | Maximal number of non-zero basis functions:      546 in task     8
+  | Maximal number of non-zero basis functions:      542 in task     9
+  | Maximal number of non-zero basis functions:      545 in task    10
+  | Maximal number of non-zero basis functions:      545 in task    11
+  | Maximal number of non-zero basis functions:      557 in task    12
+  | Maximal number of non-zero basis functions:      573 in task    13
+  | Maximal number of non-zero basis functions:      549 in task    14
+  | Maximal number of non-zero basis functions:      548 in task    15
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.731 s, elapsed       10.973 s
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work        7.935 s, elapsed        8.142 s
+  Decreasing sparse matrix size:
+   Tolerance:  9.999999824516700E-014
+   Hamiltonian matrix
+  | Array has   261871 nonzero elements out of   290097 elements
+  | Sparsity factor is 0.097
+   Overlap matrix
+  | Array has   240353 nonzero elements out of   290097 elements
+  | Sparsity factor is 0.171
+  New size of hamiltonian matrix:      262595
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Transforming overlap matrix and checking for singularities.
+  Overlap matrix is nonsingular at first k-point:
+  | Lowest eigenvalue:  0.109228E-02
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.50718768E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Writing Kohn-Sham eigenvalues.
+  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
+      1       2.00000        -407.294378       -11083.04394
+      2       2.00000        -407.294378       -11083.04394
+      3       2.00000        -407.294282       -11083.04131
+      4       2.00000        -407.294279       -11083.04124
+      5       2.00000        -407.294279       -11083.04124
+      6       2.00000        -407.294279       -11083.04124
+      7       2.00000        -407.294181       -11083.03858
+      8       2.00000        -407.294181       -11083.03858
+      9       2.00000         -50.436502        -1372.44704
+     10       2.00000         -50.436502        -1372.44704
+     11       2.00000         -50.436403        -1372.44436
+     12       2.00000         -50.436400        -1372.44429
+     13       2.00000         -50.436400        -1372.44429
+     14       2.00000         -50.436400        -1372.44429
+     15       2.00000         -50.436301        -1372.44157
+     16       2.00000         -50.436301        -1372.44157
+     17       2.00000         -44.117564        -1200.50000
+     18       2.00000         -44.117564        -1200.50000
+     19       2.00000         -44.117562        -1200.49993
+     20       2.00000         -44.117562        -1200.49993
+     21       2.00000         -44.117561        -1200.49993
+     22       2.00000         -44.117561        -1200.49993
+     23       2.00000         -44.117469        -1200.49741
+     24       2.00000         -44.117464        -1200.49729
+     25       2.00000         -44.117462        -1200.49722
+     26       2.00000         -44.117462        -1200.49722
+     27       2.00000         -44.117462        -1200.49722
+     28       2.00000         -44.117462        -1200.49722
+     29       2.00000         -44.117462        -1200.49722
+     30       2.00000         -44.117462        -1200.49722
+     31       2.00000         -44.117462        -1200.49721
+     32       2.00000         -44.117462        -1200.49721
+     33       2.00000         -44.117462        -1200.49721
+     34       2.00000         -44.117460        -1200.49717
+     35       2.00000         -44.117363        -1200.49454
+     36       2.00000         -44.117363        -1200.49454
+     37       2.00000         -44.117363        -1200.49454
+     38       2.00000         -44.117363        -1200.49454
+     39       2.00000         -44.117361        -1200.49446
+     40       2.00000         -44.117361        -1200.49446
+     41       2.00000          -6.177404         -168.09571
+     42       2.00000          -6.177385         -168.09521
+     43       2.00000          -6.177271         -168.09209
+     44       2.00000          -6.177268         -168.09203
+     45       2.00000          -6.177268         -168.09203
+     46       2.00000          -6.177268         -168.09202
+     47       2.00000          -6.177153         -168.08888
+     48       2.00000          -6.177135         -168.08840
+     49       2.00000          -4.253247         -115.73674
+     50       2.00000          -4.253204         -115.73557
+     51       2.00000          -4.253190         -115.73518
+     52       2.00000          -4.253189         -115.73515
+     53       2.00000          -4.253173         -115.73473
+     54       2.00000          -4.253122         -115.73333
+     55       2.00000          -4.253100         -115.73273
+     56       2.00000          -4.253071         -115.73196
+     57       2.00000          -4.253032         -115.73090
+     58       2.00000          -4.252882         -115.72679
+     59       2.00000          -4.252867         -115.72640
+     60       2.00000          -4.252866         -115.72636
+     61       2.00000          -4.252865         -115.72636
+     62       2.00000          -4.252860         -115.72622
+     63       2.00000          -4.252849         -115.72590
+     64       2.00000          -4.252689         -115.72156
+     65       2.00000          -4.252660         -115.72077
+     66       2.00000          -4.252630         -115.71994
+     67       2.00000          -4.252610         -115.71942
+     68       2.00000          -4.252557         -115.71797
+     69       2.00000          -4.252547         -115.71770
+     70       2.00000          -4.252541         -115.71753
+     71       2.00000          -4.252527         -115.71715
+     72       2.00000          -4.252500         -115.71640
+     73       2.00000          -1.111054          -30.23333
+     74       2.00000          -1.110920          -30.22967
+     75       2.00000          -1.110912          -30.22945
+     76       2.00000          -1.110903          -30.22921
+     77       2.00000          -1.110890          -30.22885
+     78       2.00000          -1.110763          -30.22540
+     79       2.00000          -1.109488          -30.19069
+     80       2.00000          -1.109462          -30.18999
+     81       2.00000          -1.109408          -30.18852
+     82       2.00000          -1.107391          -30.13365
+     83       2.00000          -1.107383          -30.13342
+     84       2.00000          -1.106980          -30.12247
+     85       2.00000          -1.106948          -30.12159
+     86       2.00000          -1.106936          -30.12126
+     87       2.00000          -1.106933          -30.12118
+     88       2.00000          -1.106928          -30.12104
+     89       2.00000          -1.106875          -30.11959
+     90       2.00000          -1.102178          -29.99179
+     91       2.00000          -1.102161          -29.99132
+     92       2.00000          -1.102121          -29.99023
+     93       2.00000          -1.102120          -29.99022
+     94       2.00000          -1.102080          -29.98913
+     95       2.00000          -1.102064          -29.98868
+     96       2.00000          -1.099758          -29.92594
+     97       2.00000          -1.099757          -29.92592
+     98       2.00000          -1.099722          -29.92495
+     99       2.00000          -1.099721          -29.92494
+    100       2.00000          -1.099684          -29.92392
+    101       2.00000          -1.099680          -29.92383
+    102       2.00000          -1.098150          -29.88219
+    103       2.00000          -1.098147          -29.88211
+    104       2.00000          -1.098146          -29.88207
+    105       2.00000          -1.097141          -29.85473
+    106       2.00000          -1.097141          -29.85472
+    107       2.00000          -1.095683          -29.81505
+    108       2.00000          -1.095642          -29.81394
+    109       2.00000          -1.095642          -29.81393
+    110       2.00000          -1.095641          -29.81392
+    111       2.00000          -1.095641          -29.81392
+    112       2.00000          -1.095600          -29.81279
+    113       2.00000          -0.688445          -18.73355
+    114       2.00000          -0.537698          -14.63152
+    115       2.00000          -0.537329          -14.62146
+    116       2.00000          -0.537002          -14.61256
+    117       2.00000          -0.537001          -14.61255
+    118       2.00000          -0.536677          -14.60373
+    119       2.00000          -0.536304          -14.59359
+    120       2.00000          -0.318783           -8.67454
+    121       2.00000          -0.318513           -8.66717
+    122       2.00000          -0.318488           -8.66649
+    123       2.00000          -0.318485           -8.66643
+    124       2.00000          -0.318463           -8.66581
+    125       2.00000          -0.318192           -8.65844
+    126       2.00000          -0.200557           -5.45743
+    127       2.00000          -0.200089           -5.44470
+    128       2.00000          -0.199619           -5.43192
+    129       0.00000          -0.177093           -4.81894
+    130       0.00000          -0.166698           -4.53608
+    131       0.00000          -0.166526           -4.53140
+    132       0.00000          -0.166207           -4.52271
+    133       0.00000          -0.166205           -4.52268
+    134       0.00000          -0.165888           -4.51404
+    135       0.00000          -0.165719           -4.50943
+    136       0.00000          -0.097734           -2.65949
+    137       0.00000          -0.097389           -2.65010
+    138       0.00000          -0.097045           -2.64073
+    139       0.00000           0.092275            2.51092
+    140       0.00000           0.181418            4.93663
+    141       0.00000           0.181958            4.95132
+    142       0.00000           0.182036            4.95346
+    143       0.00000           0.182053            4.95392
+    144       0.00000           0.182153            4.95664
+    145       0.00000           0.182702            4.97157
+    146       0.00000           0.197829            5.38321
+    147       0.00000           0.197855            5.38391
+    148       0.00000           0.285004            7.75534
+    149       0.00000           0.285599            7.77154
+    150       0.00000           0.285762            7.77599
+    151       0.00000           0.285769            7.77618
+    152       0.00000           0.285929            7.78052
+    153       0.00000           0.286517            7.79652
+    154       0.00000           0.317472            8.63885
+    155       0.00000           0.318298            8.66133
+    156       0.00000           0.318323            8.66200
+    157       0.00000           0.318347            8.66265
+    158       0.00000           0.318353            8.66284
+    159       0.00000           0.319192            8.68567
+    160       0.00000           0.423326           11.51928
+    161       0.00000           0.423865           11.53395
+    162       0.00000           0.424479           11.55066
+    163       0.00000           0.439284           11.95353
+    164       0.00000           0.440082           11.97525
+    165       0.00000           0.440160           11.97736
+    166       0.00000           0.440200           11.97845
+    167       0.00000           0.440242           11.97961
+    168       0.00000           0.441043           12.00140
+    169       0.00000           0.655385           17.83393
+    170       0.00000           0.655540           17.83815
+    171       0.00000           0.655663           17.84151
+    172       0.00000           0.655673           17.84176
+
+  Highest occupied state (VBM) at     -5.43191868 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.97418444 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.45773425 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.61297511 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+  Calculating total energy contributions from superposition of free atom densities.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.82567623 Ha     -267918.54819588 eV
+  | XC energy correction          :        -615.58959391 Ha      -16751.04513415 eV
+  | XC potential correction       :         815.35770124 Ha       22187.01191337 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.45489256 Ha     -458877.95507988 eV
+  | Total energy, T -> 0          :      -16863.45489256 Ha     -458877.95507988 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.45489256 Ha     -458877.95507988 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17164.69281510 Ha      467075.05601594 eV
+  | Electrostatic energy          :      -33412.55811374 Ha     -909201.96596167 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
+  | Sum of eigenvalues per atom                           :      -33489.81852448 eV
+  | Total energy (T->0) per atom                          :      -57359.74438498 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.74438498 eV
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:            8
+
+  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. initialization               :        6.976 s           7.002 s
+  | Boundary condition initialization          :        0.076 s           0.074 s
+  | Integration                                :        1.216 s           1.218 s
+  | Solution of K.-S. eqns.                    :        5.316 s           5.330 s
+  | Grid partitioning                          :        0.092 s           0.091 s
+  | Preloading free-atom quantities on grid    :        0.008 s           0.005 s
+  | Free-atom superposition energy             :        0.044 s           0.042 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    1
+
+  Date     :  20130211, Time     :  174558.937
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.030 s, elapsed       11.325 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.440497E-02
+  Summing up the Hartree potential.
+  | Estimated reciprocal-space cutoff momentum G_max:         3.15033928 bohr^-1 .
+  | Reciprocal lattice points for long-range Hartree potential:     618
+  Time summed over all CPUs for potential: real work        5.527 s, elapsed        6.057 s
+  | RMS charge density error from multipole expansion :   0.724727E-02
+  | Average real-space part of the electrostatic potential :      0.10885195 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.683 s, elapsed       10.905 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49786553E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Writing Kohn-Sham eigenvalues.
+  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
+      1       2.00000        -407.297567       -11083.13070
+      2       2.00000        -407.297567       -11083.13070
+      3       2.00000        -407.297427       -11083.12690
+      4       2.00000        -407.297426       -11083.12685
+      5       2.00000        -407.297425       -11083.12683
+      6       2.00000        -407.297425       -11083.12683
+      7       2.00000        -407.297284       -11083.12300
+      8       2.00000        -407.297284       -11083.12300
+      9       2.00000         -50.440556        -1372.55737
+     10       2.00000         -50.440556        -1372.55737
+     11       2.00000         -50.440409        -1372.55336
+     12       2.00000         -50.440407        -1372.55330
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+     17       2.00000         -44.121563        -1200.60881
+     18       2.00000         -44.121563        -1200.60881
+     19       2.00000         -44.121562        -1200.60880
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+     21       2.00000         -44.121562        -1200.60880
+     22       2.00000         -44.121562        -1200.60880
+     23       2.00000         -44.121418        -1200.60486
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+     25       2.00000         -44.121415        -1200.60480
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+     27       2.00000         -44.121414        -1200.60476
+     28       2.00000         -44.121414        -1200.60475
+     29       2.00000         -44.121413        -1200.60475
+     30       2.00000         -44.121413        -1200.60474
+     31       2.00000         -44.121413        -1200.60474
+     32       2.00000         -44.121413        -1200.60473
+     33       2.00000         -44.121413        -1200.60473
+     34       2.00000         -44.121413        -1200.60473
+     35       2.00000         -44.121266        -1200.60072
+     36       2.00000         -44.121266        -1200.60072
+     37       2.00000         -44.121265        -1200.60072
+     38       2.00000         -44.121265        -1200.60072
+     39       2.00000         -44.121265        -1200.60071
+     40       2.00000         -44.121265        -1200.60071
+     41       2.00000          -6.177025         -168.08540
+     42       2.00000          -6.177011         -168.08502
+     43       2.00000          -6.176857         -168.08083
+     44       2.00000          -6.176855         -168.08078
+     45       2.00000          -6.176854         -168.08076
+     46       2.00000          -6.176854         -168.08076
+     47       2.00000          -6.176699         -168.07654
+     48       2.00000          -6.176686         -168.07617
+     49       2.00000          -4.252592         -115.71892
+     50       2.00000          -4.252563         -115.71813
+     51       2.00000          -4.252548         -115.71773
+     52       2.00000          -4.252538         -115.71744
+     53       2.00000          -4.252524         -115.71708
+     54       2.00000          -4.252477         -115.71579
+     55       2.00000          -4.252418         -115.71417
+     56       2.00000          -4.252391         -115.71345
+     57       2.00000          -4.252365         -115.71275
+     58       2.00000          -4.252211         -115.70855
+     59       2.00000          -4.252204         -115.70835
+     60       2.00000          -4.252202         -115.70830
+     61       2.00000          -4.252202         -115.70830
+     62       2.00000          -4.252197         -115.70816
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+     65       2.00000          -4.252013         -115.70316
+     66       2.00000          -4.251985         -115.70239
+     67       2.00000          -4.251928         -115.70085
+     68       2.00000          -4.251879         -115.69952
+     69       2.00000          -4.251872         -115.69932
+     70       2.00000          -4.251855         -115.69887
+     71       2.00000          -4.251844         -115.69856
+     72       2.00000          -4.251825         -115.69804
+     73       2.00000          -1.109633          -30.19464
+     74       2.00000          -1.109495          -30.19089
+     75       2.00000          -1.109484          -30.19059
+     76       2.00000          -1.109475          -30.19034
+     77       2.00000          -1.109461          -30.18997
+     78       2.00000          -1.109325          -30.18626
+     79       2.00000          -1.108056          -30.15174
+     80       2.00000          -1.108038          -30.15126
+     81       2.00000          -1.107985          -30.14981
+     82       2.00000          -1.106191          -30.10100
+     83       2.00000          -1.106181          -30.10072
+     84       2.00000          -1.105680          -30.08708
+     85       2.00000          -1.105667          -30.08672
+     86       2.00000          -1.105642          -30.08604
+     87       2.00000          -1.105638          -30.08594
+     88       2.00000          -1.105624          -30.08557
+     89       2.00000          -1.105583          -30.08445
+     90       2.00000          -1.101042          -29.96089
+     91       2.00000          -1.101002          -29.95980
+     92       2.00000          -1.100964          -29.95875
+     93       2.00000          -1.100963          -29.95872
+     94       2.00000          -1.100923          -29.95764
+     95       2.00000          -1.100885          -29.95662
+     96       2.00000          -1.098564          -29.89346
+     97       2.00000          -1.098555          -29.89321
+     98       2.00000          -1.098520          -29.89226
+     99       2.00000          -1.098520          -29.89224
+    100       2.00000          -1.098483          -29.89124
+    101       2.00000          -1.098466          -29.89078
+    102       2.00000          -1.096927          -29.84891
+    103       2.00000          -1.096922          -29.84876
+    104       2.00000          -1.096920          -29.84870
+    105       2.00000          -1.096034          -29.82459
+    106       2.00000          -1.096033          -29.82456
+    107       2.00000          -1.094492          -29.78263
+    108       2.00000          -1.094438          -29.78118
+    109       2.00000          -1.094435          -29.78109
+    110       2.00000          -1.094434          -29.78106
+    111       2.00000          -1.094429          -29.78093
+    112       2.00000          -1.094377          -29.77952
+    113       2.00000          -0.684085          -18.61490
+    114       2.00000          -0.532812          -14.49855
+    115       2.00000          -0.532474          -14.48936
+    116       2.00000          -0.532128          -14.47993
+    117       2.00000          -0.532127          -14.47993
+    118       2.00000          -0.531783          -14.47056
+    119       2.00000          -0.531442          -14.46128
+    120       2.00000          -0.314725           -8.56410
+    121       2.00000          -0.314475           -8.55729
+    122       2.00000          -0.314438           -8.55631
+    123       2.00000          -0.314436           -8.55625
+    124       2.00000          -0.314403           -8.55535
+    125       2.00000          -0.314152           -8.54851
+    126       2.00000          -0.195039           -5.30728
+    127       2.00000          -0.194571           -5.29456
+    128       2.00000          -0.194100           -5.28173
+    129       0.00000          -0.171666           -4.67126
+    130       0.00000          -0.165501           -4.50351
+    131       0.00000          -0.165311           -4.49833
+    132       0.00000          -0.164987           -4.48953
+    133       0.00000          -0.164986           -4.48949
+    134       0.00000          -0.164662           -4.48067
+    135       0.00000          -0.164476           -4.47562
+    136       0.00000          -0.095123           -2.58843
+    137       0.00000          -0.094773           -2.57891
+    138       0.00000          -0.094424           -2.56942
+    139       0.00000           0.092757            2.52404
+    140       0.00000           0.185383            5.04452
+    141       0.00000           0.185927            5.05934
+    142       0.00000           0.185999            5.06130
+    143       0.00000           0.186020            5.06185
+    144       0.00000           0.186116            5.06448
+    145       0.00000           0.186669            5.07953
+    146       0.00000           0.200264            5.44945
+    147       0.00000           0.200292            5.45024
+    148       0.00000           0.289363            7.87397
+    149       0.00000           0.289967            7.89039
+    150       0.00000           0.290124            7.89469
+    151       0.00000           0.290132            7.89488
+    152       0.00000           0.290284            7.89904
+    153       0.00000           0.290880            7.91524
+    154       0.00000           0.320895            8.73200
+    155       0.00000           0.321736            8.75488
+    156       0.00000           0.321750            8.75527
+    157       0.00000           0.321763            8.75562
+    158       0.00000           0.321782            8.75614
+    159       0.00000           0.322625            8.77906
+    160       0.00000           0.424977           11.56422
+    161       0.00000           0.425524           11.57911
+    162       0.00000           0.426143           11.59595
+    163       0.00000           0.442319           12.03611
+    164       0.00000           0.443107           12.05755
+    165       0.00000           0.443196           12.05997
+    166       0.00000           0.443233           12.06099
+    167       0.00000           0.443289           12.06252
+    168       0.00000           0.444082           12.08407
+    169       0.00000           0.657849           17.90099
+    170       0.00000           0.657995           17.90494
+    171       0.00000           0.658123           17.90843
+    172       0.00000           0.658131           17.90866
+
+  Highest occupied state (VBM) at     -5.28172893 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.88795384 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.39377509 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.61047060 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.85055732 Ha     -267919.22524488 eV
+  | XC energy correction          :        -615.52404431 Ha      -16749.26143865 eV
+  | XC potential correction       :         815.27018155 Ha       22184.63038160 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :           0.05897269 Ha           1.60472841 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.44277105 Ha     -458877.62523673 eV
+  | Total energy, T -> 0          :      -16863.44277105 Ha     -458877.62523673 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.44277105 Ha     -458877.62523673 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.50687386 Ha      467042.78491298 eV
+  | Electrostatic energy          :      -33411.42560060 Ha     -909171.14871107 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.02769210 Ha           0.75354046 eV
+  | Sum of eigenvalues per atom                           :      -33489.90315561 eV
+  | Total energy (T->0) per atom                          :      -57359.70315459 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.70315459 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1774E+00
+  | Change of sum of eigenvalues  : -.6770E+00 eV
+  | Change of total energy        : 0.3298E+00 eV
+
+  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.488 s           4.504 s
+  | Charge density update                      :        0.992 s           0.995 s
+  | Density mixing & preconditioning           :        0.064 s           0.065 s
+  | Hartree multipole update                   :        0.004 s           0.003 s
+  | Hartree multipole summation                :        0.388 s           0.389 s
+  | Integration                                :        0.692 s           0.690 s
+  | Solution of K.-S. eqns.                    :        2.344 s           2.351 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    2
+
+  Date     :  20130211, Time     :  174603.444
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.033 s, elapsed       11.250 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   1.136868E-13
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.123721E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.634 s, elapsed        6.154 s
+  | RMS charge density error from multipole expansion :   0.174231E-01
+  | Average real-space part of the electrostatic potential :      0.24594035 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.684 s, elapsed       10.881 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49003715E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.08407480 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77179756 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31227724 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.59801236 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.62953404 Ha     -267913.21089528 eV
+  | XC energy correction          :        -615.47258011 Ha      -16747.86102664 eV
+  | XC potential correction       :         815.20117747 Ha       22182.75268502 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.13903512 Ha          -3.78333799 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43729545 Ha     -458877.47623810 eV
+  | Total energy, T -> 0          :      -16863.43729545 Ha     -458877.47623810 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43729545 Ha     -458877.47623810 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17162.46904796 Ha      467014.54423343 eV
+  | Electrostatic energy          :      -33410.43376330 Ha     -909144.15944489 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.06694688 Ha           1.82171742 eV
+  | Sum of eigenvalues per atom                           :      -33489.15136191 eV
+  | Total energy (T->0) per atom                          :      -57359.68452976 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68452976 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1041E+00
+  | Change of sum of eigenvalues  : 0.6014E+01 eV
+  | Change of total energy        : 0.1490E+00 eV
+
+  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.472 s           4.485 s
+  | Charge density update                      :        0.988 s           0.991 s
+  | Density mixing & preconditioning           :        0.064 s           0.062 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.392 s           0.393 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.336 s           2.341 s
+  | Total energy evaluation                    :        0.004 s           0.004 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    3
+
+  Date     :  20130211, Time     :  174607.933
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.035 s, elapsed       11.284 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.156667E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.641 s, elapsed        6.164 s
+  | RMS charge density error from multipole expansion :   0.190009E-01
+  | Average real-space part of the electrostatic potential :      0.24305244 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.675 s, elapsed       10.883 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49037460E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.08619311 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77428334 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31190977 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58873553 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.52456997 Ha     -267910.35467768 eV
+  | XC energy correction          :        -615.48786741 Ha      -16748.27701512 eV
+  | XC potential correction       :         815.22163389 Ha       22183.30933237 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.24878312 Ha          -6.76973310 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43691027 Ha     -458877.46575675 eV
+  | Total energy, T -> 0          :      -16863.43691027 Ha     -458877.46575675 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43691027 Ha     -458877.46575675 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.01157493 Ha      467029.30714348 eV
+  | Electrostatic energy          :      -33410.96061779 Ha     -909158.49588511 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07325133 Ha           1.99327020 eV
+  | Sum of eigenvalues per atom                           :      -33488.79433471 eV
+  | Total energy (T->0) per atom                          :      -57359.68321959 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68321959 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.2166E-01
+  | Change of sum of eigenvalues  : 0.2856E+01 eV
+  | Change of total energy        : 0.1048E-01 eV
+
+  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.476 s           4.484 s
+  | Charge density update                      :        0.996 s           0.992 s
+  | Density mixing & preconditioning           :        0.060 s           0.059 s
+  | Hartree multipole update                   :        0.004 s           0.001 s
+  | Hartree multipole summation                :        0.392 s           0.394 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.336 s           2.342 s
+  | Total energy evaluation                    :        0.004 s           0.004 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    4
+
+  Date     :  20130211, Time     :  174612.420
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.027 s, elapsed       11.273 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   1.136868E-13
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.162841E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.642 s, elapsed        6.176 s
+  | RMS charge density error from multipole expansion :   0.191742E-01
+  | Average real-space part of the electrostatic potential :      0.23772572 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.680 s, elapsed       10.874 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49009432E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09361383 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.78007087 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31354296 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58498043 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.72422125 Ha     -267915.78746552 eV
+  | XC energy correction          :        -615.48073678 Ha      -16748.08298090 eV
+  | XC potential correction       :         815.21223716 Ha       22183.05363457 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.04676694 Ha          -1.27259331 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681147 Ha     -458877.46306837 eV
+  | Total energy, T -> 0          :      -16863.43681147 Ha     -458877.46306837 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681147 Ha     -458877.46306837 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.00941860 Ha      467029.24846678 eV
+  | Electrostatic energy          :      -33410.96549329 Ha     -909158.62855424 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07398345 Ha           2.01319207 eV
+  | Sum of eigenvalues per atom                           :      -33489.47343319 eV
+  | Total energy (T->0) per atom                          :      -57359.68288355 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288355 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.3178E-02
+  | Change of sum of eigenvalues  : -.5433E+01 eV
+  | Change of total energy        : 0.2688E-02 eV
+
+  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.484 s           4.494 s
+  | Charge density update                      :        0.996 s           0.995 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.396 s           0.394 s
+  | Integration                                :        0.688 s           0.688 s
+  | Solution of K.-S. eqns.                    :        2.348 s           2.353 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    5
+
+  Date     :  20130211, Time     :  174616.915
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.033 s, elapsed       11.328 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.169951E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.642 s, elapsed        6.178 s
+  | RMS charge density error from multipole expansion :   0.191588E-01
+  | Average real-space part of the electrostatic potential :      0.23762104 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.679 s, elapsed       10.870 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49090664E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09340475 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77981126 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31359350 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58522445 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.69810698 Ha     -267915.07686003 eV
+  | XC energy correction          :        -615.48188583 Ha      -16748.11424803 eV
+  | XC potential correction       :         815.21376734 Ha       22183.09527276 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.07326605 Ha          -1.99367070 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681518 Ha     -458877.46316921 eV
+  | Total energy, T -> 0          :      -16863.43681518 Ha     -458877.46316921 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681518 Ha     -458877.46316921 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03662991 Ha      467029.98892406 eV
+  | Electrostatic energy          :      -33410.99155926 Ha     -909159.33784524 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07393912 Ha           2.01198590 eV
+  | Sum of eigenvalues per atom                           :      -33489.38460750 eV
+  | Total energy (T->0) per atom                          :      -57359.68289615 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68289615 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.4957E-03
+  | Change of sum of eigenvalues  : 0.7106E+00 eV
+  | Change of total energy        : -.1008E-03 eV
+
+  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.472 s           4.487 s
+  | Charge density update                      :        0.996 s           1.000 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.396 s           0.394 s
+  | Integration                                :        0.688 s           0.688 s
+  | Solution of K.-S. eqns.                    :        2.336 s           2.341 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    6
+
+  Date     :  20130211, Time     :  174621.405
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.037 s, elapsed       11.290 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.175530E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.643 s, elapsed        6.165 s
+  | RMS charge density error from multipole expansion :   0.191770E-01
+  | Average real-space part of the electrostatic potential :      0.23746480 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.677 s, elapsed       10.870 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49028059E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09335262 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77981972 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353290 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504158 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70849256 Ha     -267915.35946604 eV
+  | XC energy correction          :        -615.48115456 Ha      -16748.09434912 eV
+  | XC potential correction       :         815.21280213 Ha       22183.06900815 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06264302 Ha          -1.70460320 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681166 Ha     -458877.46307343 eV
+  | Total energy, T -> 0          :      -16863.43681166 Ha     -458877.46307343 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681166 Ha     -458877.46307343 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03624945 Ha      467029.97857124 eV
+  | Electrostatic energy          :      -33410.99190655 Ha     -909159.34729555 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07402098 Ha           2.01421343 eV
+  | Sum of eigenvalues per atom                           :      -33489.41993326 eV
+  | Total energy (T->0) per atom                          :      -57359.68288418 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288418 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.2396E-03
+  | Change of sum of eigenvalues  : -.2826E+00 eV
+  | Change of total energy        : 0.9578E-04 eV
+
+  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.464 s           4.475 s
+  | Charge density update                      :        0.996 s           0.996 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.392 s           0.393 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.328 s           2.333 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    7
+
+  Date     :  20130211, Time     :  174625.881
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.021 s, elapsed       11.258 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   1.136868E-13
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.176822E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.645 s, elapsed        6.203 s
+  | RMS charge density error from multipole expansion :   0.191765E-01
+  | Average real-space part of the electrostatic potential :      0.23742005 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.672 s, elapsed       10.878 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49057338E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334811 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77981259 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353553 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504528 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70800363 Ha     -267915.34616158 eV
+  | XC energy correction          :        -615.48112920 Ha      -16748.09365908 eV
+  | XC potential correction       :         815.21276951 Ha       22183.06812042 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06312487 Ha          -1.71771520 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681185 Ha     -458877.46307867 eV
+  | Total energy, T -> 0          :      -16863.43681185 Ha     -458877.46307867 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681185 Ha     -458877.46307867 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03667269 Ha      467029.99008823 eV
+  | Electrostatic energy          :      -33410.99235534 Ha     -909159.35950781 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401900 Ha           2.01415938 eV
+  | Sum of eigenvalues per atom                           :      -33489.41827020 eV
+  | Total energy (T->0) per atom                          :      -57359.68288483 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288483 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1478E-04
+  | Change of sum of eigenvalues  : 0.1330E-01 eV
+  | Change of total energy        : -.5238E-05 eV
+
+  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.472 s           4.484 s
+  | Charge density update                      :        0.992 s           0.992 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.396 s           0.395 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.336 s           2.344 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    8
+
+  Date     :  20130211, Time     :  174630.367
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.021 s, elapsed       11.290 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177521E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.644 s, elapsed        6.172 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739371 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.677 s, elapsed       10.870 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49001502E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334949 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980981 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353968 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504124 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70813674 Ha     -267915.34978364 eV
+  | XC energy correction          :        -615.48109542 Ha      -16748.09274000 eV
+  | XC potential correction       :         815.21272527 Ha       22183.06691665 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06298131 Ha          -1.71380875 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681186 Ha     -458877.46307896 eV
+  | Total energy, T -> 0          :      -16863.43681186 Ha     -458877.46307896 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681186 Ha     -458877.46307896 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03663899 Ha      467029.98917113 eV
+  | Electrostatic energy          :      -33410.99235543 Ha     -909159.35951009 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401933 Ha           2.01416836 eV
+  | Sum of eigenvalues per atom                           :      -33489.41872296 eV
+  | Total energy (T->0) per atom                          :      -57359.68288487 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288487 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.4178E-05
+  | Change of sum of eigenvalues  : -.3622E-02 eV
+  | Change of total energy        : -.2902E-06 eV
+
+  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.476 s           4.487 s
+  | Charge density update                      :        0.996 s           0.995 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.396 s           0.394 s
+  | Integration                                :        0.688 s           0.688 s
+  | Solution of K.-S. eqns.                    :        2.340 s           2.347 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    9
+
+  Date     :  20130211, Time     :  174634.856
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.016 s, elapsed       11.268 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177582E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.641 s, elapsed        6.140 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739274 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.680 s, elapsed       10.872 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49006887E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334846 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980873 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353973 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504145 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70809513 Ha     -267915.34865134 eV
+  | XC energy correction          :        -615.48109482 Ha      -16748.09272370 eV
+  | XC potential correction       :         815.21272452 Ha       22183.06689620 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06302278 Ha          -1.71493720 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681187 Ha     -458877.46307925 eV
+  | Total energy, T -> 0          :      -16863.43681187 Ha     -458877.46307925 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681187 Ha     -458877.46307925 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03665957 Ha      467029.98973108 eV
+  | Electrostatic energy          :      -33410.99237661 Ha     -909159.36008663 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401937 Ha           2.01416949 eV
+  | Sum of eigenvalues per atom                           :      -33489.41858142 eV
+  | Total energy (T->0) per atom                          :      -57359.68288491 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288491 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1376E-05
+  | Change of sum of eigenvalues  : 0.1132E-02 eV
+  | Change of total energy        : -.2977E-06 eV
+
+  End self-consistency iteration #     9       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.456 s           4.469 s
+  | Charge density update                      :        0.992 s           0.995 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.392 s           0.392 s
+  | Integration                                :        0.688 s           0.688 s
+  | Solution of K.-S. eqns.                    :        2.324 s           2.331 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   10
+
+  Date     :  20130211, Time     :  174639.328
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.036 s, elapsed       11.291 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177592E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.644 s, elapsed        6.183 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739333 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.680 s, elapsed       10.880 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49011887E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334760 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980810 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353950 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504168 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70807518 Ha     -267915.34810843 eV
+  | XC energy correction          :        -615.48109512 Ha      -16748.09273182 eV
+  | XC potential correction       :         815.21272492 Ha       22183.06690705 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06304284 Ha          -1.71548294 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681187 Ha     -458877.46307936 eV
+  | Total energy, T -> 0          :      -16863.43681187 Ha     -458877.46307936 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681187 Ha     -458877.46307936 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03666473 Ha      467029.98987157 eV
+  | Electrostatic energy          :      -33410.99238148 Ha     -909159.36021910 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401947 Ha           2.01417224 eV
+  | Sum of eigenvalues per atom                           :      -33489.41851355 eV
+  | Total energy (T->0) per atom                          :      -57359.68288492 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288492 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.4403E-06
+  | Change of sum of eigenvalues  : 0.5429E-03 eV
+  | Change of total energy        : -.1004E-06 eV
+
+  End self-consistency iteration #    10       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.464 s           4.475 s
+  | Charge density update                      :        0.996 s           0.995 s
+  | Density mixing & preconditioning           :        0.060 s           0.059 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.396 s           0.394 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.324 s           2.331 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   11
+
+  Date     :  20130211, Time     :  174643.804
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.022 s, elapsed       11.231 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177595E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.640 s, elapsed        6.154 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739337 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.670 s, elapsed       10.879 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49011794E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334756 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980801 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353955 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504176 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70806990 Ha     -267915.34796490 eV
+  | XC energy correction          :        -615.48109525 Ha      -16748.09273537 eV
+  | XC potential correction       :         815.21272509 Ha       22183.06691181 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06304816 Ha          -1.71562771 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681187 Ha     -458877.46307938 eV
+  | Total energy, T -> 0          :      -16863.43681187 Ha     -458877.46307938 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681187 Ha     -458877.46307938 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03666709 Ha      467029.98993580 eV
+  | Electrostatic energy          :      -33410.99238371 Ha     -909159.36027981 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401947 Ha           2.01417227 eV
+  | Sum of eigenvalues per atom                           :      -33489.41849561 eV
+  | Total energy (T->0) per atom                          :      -57359.68288492 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288492 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1225E-06
+  | Change of sum of eigenvalues  : 0.1435E-03 eV
+  | Change of total energy        : -.2950E-07 eV
+
+  End self-consistency iteration #    11       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.472 s           4.485 s
+  | Charge density update                      :        0.988 s           0.989 s
+  | Density mixing & preconditioning           :        0.056 s           0.059 s
+  | Hartree multipole update                   :        0.004 s           0.001 s
+  | Hartree multipole summation                :        0.392 s           0.393 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.344 s           2.349 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   12
+
+  Date     :  20130211, Time     :  174648.292
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.036 s, elapsed       11.286 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177594E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.643 s, elapsed        6.176 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739344 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.672 s, elapsed       10.868 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49011801E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334752 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980797 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353955 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504178 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70806909 Ha     -267915.34794264 eV
+  | XC energy correction          :        -615.48109529 Ha      -16748.09273646 eV
+  | XC potential correction       :         815.21272515 Ha       22183.06691324 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06304899 Ha          -1.71565031 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681188 Ha     -458877.46307939 eV
+  | Total energy, T -> 0          :      -16863.43681188 Ha     -458877.46307939 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681188 Ha     -458877.46307939 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03666715 Ha      467029.98993751 eV
+  | Electrostatic energy          :      -33410.99238374 Ha     -909159.36028044 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401948 Ha           2.01417246 eV
+  | Sum of eigenvalues per atom                           :      -33489.41849283 eV
+  | Total energy (T->0) per atom                          :      -57359.68288492 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288492 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1553E-07
+  | Change of sum of eigenvalues  : 0.2226E-04 eV
+  | Change of total energy        : -.2376E-08 eV
+
+  Preliminary charge convergence reached. Turning off preconditioner.
+
+  Electronic self-consistency reached - switching on the force computation.
+
+  End self-consistency iteration #    12       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.468 s           4.477 s
+  | Charge density & force component update    :        0.996 s           0.995 s
+  | Density mixing                             :        0.060 s           0.059 s
+  | Hartree multipole update                   :        0.004 s           0.001 s
+  | Hartree multipole summation                :        0.396 s           0.395 s
+  | Integration                                :        0.688 s           0.688 s
+  | Solution of K.-S. eqns.                    :        2.328 s           2.334 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   13
+
+  Date     :  20130211, Time     :  174652.769
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.029 s, elapsed       11.273 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177594E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work       16.855 s, elapsed       17.272 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739344 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.710 s, elapsed       10.950 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49011815E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334751 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980797 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353954 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504178 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70806903 Ha     -267915.34794109 eV
+  | XC energy correction          :        -615.48109530 Ha      -16748.09273671 eV
+  | XC potential correction       :         815.21272516 Ha       22183.06691356 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06304905 Ha          -1.71565193 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681188 Ha     -458877.46307939 eV
+  | Total energy, T -> 0          :      -16863.43681188 Ha     -458877.46307939 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681188 Ha     -458877.46307939 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03666719 Ha      467029.98993852 eV
+  | Electrostatic energy          :      -33410.99238376 Ha     -909159.36028120 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401948 Ha           2.01417245 eV
+  | Sum of eigenvalues per atom                           :      -33489.41849264 eV
+  | Total energy (T->0) per atom                          :      -57359.68288492 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288492 eV
+
+  atomic forces [eV/Ang]:
+  -----------------------
+  atom #    1
+   Hellmann-Feynman + Multipole  : -.347797E+00 0.159256E-09 0.211768E-09
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   1)            : -.347797E+00 0.159256E-09 0.211768E-09
+  atom #    2
+   Hellmann-Feynman + Multipole  : -.317470E+00 -.212231E-07 -.207228E-07
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   2)            : -.317470E+00 -.212231E-07 -.207228E-07
+  atom #    3
+   Hellmann-Feynman + Multipole  : 0.310899E-01 -.398996E-10 -.210063E-07
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   3)            : 0.310899E-01 -.398996E-10 -.210063E-07
+  atom #    4
+   Hellmann-Feynman + Multipole  : 0.310900E-01 -.203874E-07 0.290503E-09
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   4)            : 0.310900E-01 -.203874E-07 0.290503E-09
+  atom #    5
+   Hellmann-Feynman + Multipole  : 0.151668E+00 0.489153E-01 0.489153E-01
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   5)            : 0.151668E+00 0.489153E-01 0.489153E-01
+  atom #    6
+   Hellmann-Feynman + Multipole  : 0.151668E+00 -.489153E-01 -.489153E-01
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   6)            : 0.151668E+00 -.489153E-01 -.489153E-01
+  atom #    7
+   Hellmann-Feynman + Multipole  : 0.149888E+00 -.476426E-01 0.476426E-01
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   7)            : 0.149888E+00 -.476426E-01 0.476426E-01
+  atom #    8
+   Hellmann-Feynman + Multipole  : 0.149888E+00 0.476426E-01 -.476426E-01
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   8)            : 0.149888E+00 0.476426E-01 -.476426E-01
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.3585E-08
+  | Change of sum of eigenvalues  : 0.1544E-05 eV
+  | Change of total energy        : -.1980E-08 eV
+  | Change of forces              : 0.2041E+00 eV/A
+
+  End self-consistency iteration #    13       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        5.116 s           5.131 s
+  | Charge density & force component update    :        0.996 s           0.996 s
+  | Density mixing                             :        0.004 s           0.001 s
+  | Hartree multipole update                   :        0.004 s           0.001 s
+  | Hartree multipole summation                :        1.088 s           1.092 s
+  | Integration                                :        0.692 s           0.693 s
+  | Solution of K.-S. eqns.                    :        2.332 s           2.340 s
+  | Total energy evaluation                    :        0.004 s           0.006 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   14
+
+  Date     :  20130211, Time     :  174657.903
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.037 s, elapsed       11.272 s
+  Evaluating the Pulay forces using the density matrix.
+  Evaluating density matrix
+  Evaluating density matrix
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177594E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work       16.841 s, elapsed       17.277 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739345 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.686 s, elapsed       10.903 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49011826E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334752 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980797 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353955 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504178 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70806904 Ha     -267915.34794145 eV
+  | XC energy correction          :        -615.48109530 Ha      -16748.09273682 eV
+  | XC potential correction       :         815.21272516 Ha       22183.06691370 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06304904 Ha          -1.71565161 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681188 Ha     -458877.46307939 eV
+  | Total energy, T -> 0          :      -16863.43681188 Ha     -458877.46307939 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681188 Ha     -458877.46307939 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03666720 Ha      467029.98993883 eV
+  | Electrostatic energy          :      -33410.99238377 Ha     -909159.36028139 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401948 Ha           2.01417245 eV
+  | Sum of eigenvalues per atom                           :      -33489.41849268 eV
+  | Total energy (T->0) per atom                          :      -57359.68288492 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288492 eV
+
+  atomic forces [eV/Ang]:
+  -----------------------
+  atom #    1
+   Hellmann-Feynman + Multipole  : -.347796E+00 0.146009E-09 0.142130E-09
+   Pulay + GGA                   : 0.213530E+00 -.195865E-06 0.397061E-07
+   ----------------------------------------------------------------
+   Total forces(   1)            : -.134266E+00 -.195719E-06 0.398482E-07
+  atom #    2
+   Hellmann-Feynman + Multipole  : -.317470E+00 -.212319E-07 -.207289E-07
+   Pulay + GGA                   : 0.301311E+00 0.968801E-07 0.138808E-06
+   ----------------------------------------------------------------
+   Total forces(   2)            : -.161586E-01 0.756482E-07 0.118079E-06
+  atom #    3
+   Hellmann-Feynman + Multipole  : 0.310897E-01 -.874792E-10 -.210081E-07
+   Pulay + GGA                   : -.232714E-01 0.910107E-07 -.777753E-07
+   ----------------------------------------------------------------
+   Total forces(   3)            : 0.781835E-02 0.909232E-07 -.987835E-07
+  atom #    4
+   Hellmann-Feynman + Multipole  : 0.310898E-01 -.203723E-07 0.307744E-09
+   Pulay + GGA                   : -.232715E-01 -.297913E-07 -.459730E-07
+   ----------------------------------------------------------------
+   Total forces(   4)            : 0.781831E-02 -.501635E-07 -.456653E-07
+  atom #    5
+   Hellmann-Feynman + Multipole  : 0.151668E+00 0.489155E-01 0.489155E-01
+   Pulay + GGA                   : -.117912E+00 -.214048E-01 -.214049E-01
+   ----------------------------------------------------------------
+   Total forces(   5)            : 0.337554E-01 0.275106E-01 0.275106E-01
+  atom #    6
+   Hellmann-Feynman + Multipole  : 0.151668E+00 -.489155E-01 -.489155E-01
+   Pulay + GGA                   : -.117912E+00 0.214047E-01 0.214049E-01
+   ----------------------------------------------------------------
+   Total forces(   6)            : 0.337555E-01 -.275107E-01 -.275105E-01
+  atom #    7
+   Hellmann-Feynman + Multipole  : 0.149888E+00 -.476427E-01 0.476427E-01
+   Pulay + GGA                   : -.116248E+00 0.205574E-01 -.205574E-01
+   ----------------------------------------------------------------
+   Total forces(   7)            : 0.336400E-01 -.270853E-01 0.270853E-01
+  atom #    8
+   Hellmann-Feynman + Multipole  : 0.149888E+00 0.476427E-01 -.476427E-01
+   Pulay + GGA                   : -.116248E+00 -.205575E-01 0.205575E-01
+   ----------------------------------------------------------------
+   Total forces(   8)            : 0.336398E-01 0.270853E-01 -.270852E-01
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1579E-08
+  | Change of sum of eigenvalues  : -.3606E-06 eV
+  | Change of total energy        : 0.5940E-09 eV
+  | Change of forces              : 0.2586E-06 eV/A
+
+  Writing Kohn-Sham eigenvalues.
+  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
+      1       2.00000        -407.296348       -11083.09752
+      2       2.00000        -407.296348       -11083.09752
+      3       2.00000        -407.296234       -11083.09444
+      4       2.00000        -407.296232       -11083.09439
+      5       2.00000        -407.296232       -11083.09436
+      6       2.00000        -407.296232       -11083.09436
+      7       2.00000        -407.296117       -11083.09126
+      8       2.00000        -407.296117       -11083.09126
+      9       2.00000         -50.441520        -1372.58359
+     10       2.00000         -50.441520        -1372.58359
+     11       2.00000         -50.441384        -1372.57989
+     12       2.00000         -50.441382        -1372.57983
+     13       2.00000         -50.441381        -1372.57981
+     14       2.00000         -50.441381        -1372.57981
+     15       2.00000         -50.441243        -1372.57607
+     16       2.00000         -50.441243        -1372.57607
+     17       2.00000         -44.122194        -1200.62599
+     18       2.00000         -44.122194        -1200.62599
+     19       2.00000         -44.122193        -1200.62596
+     20       2.00000         -44.122193        -1200.62596
+     21       2.00000         -44.122190        -1200.62587
+     22       2.00000         -44.122190        -1200.62587
+     23       2.00000         -44.122069        -1200.62258
+     24       2.00000         -44.122060        -1200.62235
+     25       2.00000         -44.122059        -1200.62232
+     26       2.00000         -44.122057        -1200.62225
+     27       2.00000         -44.122056        -1200.62224
+     28       2.00000         -44.122056        -1200.62224
+     29       2.00000         -44.122056        -1200.62223
+     30       2.00000         -44.122056        -1200.62223
+     31       2.00000         -44.122056        -1200.62222
+     32       2.00000         -44.122056        -1200.62222
+     33       2.00000         -44.122053        -1200.62216
+     34       2.00000         -44.122049        -1200.62205
+     35       2.00000         -44.121924        -1200.61864
+     36       2.00000         -44.121924        -1200.61864
+     37       2.00000         -44.121921        -1200.61855
+     38       2.00000         -44.121921        -1200.61855
+     39       2.00000         -44.121920        -1200.61853
+     40       2.00000         -44.121920        -1200.61852
+     41       2.00000          -6.177768         -168.10562
+     42       2.00000          -6.177753         -168.10522
+     43       2.00000          -6.177609         -168.10130
+     44       2.00000          -6.177607         -168.10124
+     45       2.00000          -6.177606         -168.10121
+     46       2.00000          -6.177606         -168.10121
+     47       2.00000          -6.177460         -168.09725
+     48       2.00000          -6.177446         -168.09687
+     49       2.00000          -4.253057         -115.73157
+     50       2.00000          -4.253035         -115.73096
+     51       2.00000          -4.253025         -115.73070
+     52       2.00000          -4.253008         -115.73022
+     53       2.00000          -4.253002         -115.73007
+     54       2.00000          -4.252956         -115.72883
+     55       2.00000          -4.252900         -115.72730
+     56       2.00000          -4.252872         -115.72655
+     57       2.00000          -4.252864         -115.72631
+     58       2.00000          -4.252687         -115.72150
+     59       2.00000          -4.252687         -115.72150
+     60       2.00000          -4.252685         -115.72146
+     61       2.00000          -4.252685         -115.72145
+     62       2.00000          -4.252685         -115.72144
+     63       2.00000          -4.252681         -115.72132
+     64       2.00000          -4.252500         -115.71641
+     65       2.00000          -4.252498         -115.71636
+     66       2.00000          -4.252467         -115.71551
+     67       2.00000          -4.252416         -115.71412
+     68       2.00000          -4.252369         -115.71284
+     69       2.00000          -4.252368         -115.71283
+     70       2.00000          -4.252345         -115.71220
+     71       2.00000          -4.252345         -115.71219
+     72       2.00000          -4.252320         -115.71150
+     73       2.00000          -1.108997          -30.17733
+     74       2.00000          -1.108872          -30.17394
+     75       2.00000          -1.108863          -30.17368
+     76       2.00000          -1.108855          -30.17347
+     77       2.00000          -1.108843          -30.17316
+     78       2.00000          -1.108718          -30.16976
+     79       2.00000          -1.107436          -30.13487
+     80       2.00000          -1.107423          -30.13450
+     81       2.00000          -1.107377          -30.13327
+     82       2.00000          -1.105882          -30.09259
+     83       2.00000          -1.105875          -30.09239
+     84       2.00000          -1.105245          -30.07525
+     85       2.00000          -1.105236          -30.07501
+     86       2.00000          -1.105210          -30.07429
+     87       2.00000          -1.105207          -30.07422
+     88       2.00000          -1.105191          -30.07378
+     89       2.00000          -1.105159          -30.07290
+     90       2.00000          -1.100800          -29.95429
+     91       2.00000          -1.100760          -29.95321
+     92       2.00000          -1.100722          -29.95218
+     93       2.00000          -1.100721          -29.95214
+     94       2.00000          -1.100682          -29.95107
+     95       2.00000          -1.100643          -29.95002
+     96       2.00000          -1.098249          -29.88487
+     97       2.00000          -1.098244          -29.88473
+     98       2.00000          -1.098209          -29.88380
+     99       2.00000          -1.098208          -29.88377
+    100       2.00000          -1.098171          -29.88277
+    101       2.00000          -1.098161          -29.88247
+    102       2.00000          -1.096583          -29.83955
+    103       2.00000          -1.096571          -29.83921
+    104       2.00000          -1.096567          -29.83911
+    105       2.00000          -1.095859          -29.81984
+    106       2.00000          -1.095858          -29.81982
+    107       2.00000          -1.094160          -29.77362
+    108       2.00000          -1.094123          -29.77261
+    109       2.00000          -1.094111          -29.77227
+    110       2.00000          -1.094109          -29.77223
+    111       2.00000          -1.094097          -29.77189
+    112       2.00000          -1.094059          -29.77087
+    113       2.00000          -0.678698          -18.46831
+    114       2.00000          -0.526904          -14.33779
+    115       2.00000          -0.526567          -14.32862
+    116       2.00000          -0.526228          -14.31940
+    117       2.00000          -0.526228          -14.31940
+    118       2.00000          -0.525892          -14.31026
+    119       2.00000          -0.525552          -14.30099
+    120       2.00000          -0.309584           -8.42421
+    121       2.00000          -0.309354           -8.41796
+    122       2.00000          -0.309312           -8.41682
+    123       2.00000          -0.309310           -8.41676
+    124       2.00000          -0.309272           -8.41571
+    125       2.00000          -0.309040           -8.40941
+    126       2.00000          -0.188105           -5.11860
+    127       2.00000          -0.187644           -5.10604
+    128       2.00000          -0.187177           -5.09335
+    129       0.00000          -0.165677           -4.50831
+    130       0.00000          -0.163349           -4.44495
+    131       0.00000          -0.163153           -4.43963
+    132       0.00000          -0.162831           -4.43086
+    133       0.00000          -0.162829           -4.43081
+    134       0.00000          -0.162500           -4.42186
+    135       0.00000          -0.162315           -4.41682
+    136       0.00000          -0.091958           -2.50232
+    137       0.00000          -0.091606           -2.49273
+    138       0.00000          -0.091255           -2.48318
+    139       0.00000           0.094835            2.58060
+    140       0.00000           0.189837            5.16573
+    141       0.00000           0.190387            5.18071
+    142       0.00000           0.190455            5.18254
+    143       0.00000           0.190478            5.18318
+    144       0.00000           0.190574            5.18579
+    145       0.00000           0.191133            5.20099
+    146       0.00000           0.203437            5.53581
+    147       0.00000           0.203469            5.53668
+    148       0.00000           0.295064            8.02910
+    149       0.00000           0.295676            8.04576
+    150       0.00000           0.295828            8.04988
+    151       0.00000           0.295835            8.05008
+    152       0.00000           0.295981            8.05405
+    153       0.00000           0.296584            8.07046
+    154       0.00000           0.325929            8.86899
+    155       0.00000           0.326765            8.89173
+    156       0.00000           0.326776            8.89203
+    157       0.00000           0.326786            8.89230
+    158       0.00000           0.326808            8.89291
+    159       0.00000           0.327642            8.91560
+    160       0.00000           0.427226           11.62542
+    161       0.00000           0.427778           11.64044
+    162       0.00000           0.428399           11.65733
+    163       0.00000           0.446128           12.13976
+    164       0.00000           0.446910           12.16104
+    165       0.00000           0.447006           12.16364
+    166       0.00000           0.447041           12.16460
+    167       0.00000           0.447105           12.16635
+    168       0.00000           0.447892           12.18777
+    169       0.00000           0.661385           17.99721
+    170       0.00000           0.661526           18.00103
+    171       0.00000           0.661653           18.00448
+    172       0.00000           0.661661           18.00470
+
+  Highest occupied state (VBM) at     -5.09334752 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980797 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353955 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504178 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Self-consistency cycle converged.
+
+  End self-consistency iteration #    14       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :       13.385 s          13.425 s
+  | Charge density & force component update    :        9.253 s           9.281 s
+  | Density mixing                             :        0.004 s           0.001 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        1.088 s           1.091 s
+  | Integration                                :        0.688 s           0.691 s
+  | Solution of K.-S. eqns.                    :        2.340 s           2.348 s
+  | Total energy evaluation                    :        0.008 s           0.008 s
+------------------------------------------------------------
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  0.266540E-05 -.252242E-06 0.136166E-06 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -.111504E-16 0.557519E-17 0.000000E+00 eV/A
+ 
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.458877463079389E+06 eV
+  | Total energy corrected        :         -0.458877463079389E+06 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :         -0.458877463079389E+06 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |   1         -0.134266343237209E+00         -0.164188527170631E-06          0.228275113947439E-07
+  |   2         -0.161589540319569E-01          0.107178475219568E-06          0.101058121253884E-06
+  |   3          0.781801932714572E-02          0.122453479816656E-06         -0.115804214326843E-06
+  |   4          0.781797486512413E-02         -0.186333030957863E-07         -0.626860242064588E-07
+  |   5          0.337550566706851E-01          0.275106652069469E-01          0.275105366016761E-01
+  |   6          0.337551190649444E-01         -0.275107030223293E-01         -0.275105566690073E-01
+  |   7          0.336396318653376E-01         -0.270853046657253E-01          0.270852925109348E-01
+  |   8          0.336394954759286E-01          0.270852956709829E-01         -0.270852178389977E-01
+ 
+  ------------------------------------ 
+  Start decomposition of the XC Energy 
+  ------------------------------------ 
+  Hartree-Fock part   :          0.000000000 Ha              0.000000000 eV
+  ------------------------------------ 
+  X Energy            :       -592.470256175 Ha         -16121.935945591 eV
+  C Energy GGA        :        -23.010839130 Ha           -626.156791230 eV
+  Total XC Energy     :       -615.481095305 Ha         -16748.092736820 eV
+  LDA X and C from self-consistent density 
+  X Energy LDA        :       -592.470256175 Ha         -16121.935945591 eV
+  C Energy LDA        :        -23.010839130 Ha           -626.156791230 eV
+  ------------------------------------ 
+  End decomposition of the XC Energy 
+  ------------------------------------ 
+
+------------------------------------------------------------------------------
+  Final output of selected total energy values:
+
+  The following output summarizes some interesting total energy values
+  at the end of a run (AFTER all relaxation, molecular dynamics, etc.).
+
+  | Total energy of the DFT / Hartree-Fock s.c.f. calculation      :        -458877.463079389 eV
+  | Final zero-broadening corrected energy (caution - metals only) :        -458877.463079389 eV
+  | For reference only, the value of 1 Hartree used in FHI-aims is :             27.211384500 eV
+
+  Before relying on these values, please be sure to understand exactly which
+  total energy value is referred to by a given number. Different objects may
+  all carry the same name 'total energy'. Definitions:
+
+  Total energy of the DFT / Hartree-Fock s.c.f. calculation:
+  | Note that this energy does not include ANY quantities calculated after the
+  | s.c.f. cycle, in particular not ANY RPA, MP2, etc. many-body perturbation terms.
+
+  Final zero-broadening corrected energy:
+  | For metallic systems only, a broadening of the occupation numbers at the Fermi
+  | level can be extrapolated back to zero broadening by an electron-gas inspired
+  | formula. For all systems that are not real metals, this value can be
+  | meaningless and should be avoided.
+
+------------------------------------------------------------------------------
+
+------------------------------------------------------------
+          Leaving FHI-aims.
+          Date     :  20130211, Time     :  174711.343
+
+          Computational steps:
+          | Number of self-consistency cycles          :           14
+
+          Detailed time accounting                     :  max(cpu_time)    wall_clock(cpu1)
+          | Total time                                 :       79.321 s          79.645 s
+          | Preparation time                           :        0.120 s           0.117 s
+          | Grid partitioning                          :        0.092 s           0.091 s
+          | Preloading free-atom quantities on grid    :        0.008 s           0.005 s
+          | Free-atom superposition energy             :        0.044 s           0.042 s
+          | Total time for integrations                :       10.857 s          10.866 s
+          | Total time for solution of K.-S. equations :       38.014 s          38.115 s
+          | Total time for density & force components  :       22.173 s          22.207 s
+          | Total time for mixing & preconditioning    :        0.732 s           0.707 s
+          | Total time for Hartree multipole update    :        0.056 s           0.025 s
+          | Total time for Hartree multipole sum       :        6.900 s           6.903 s
+          | Total time for total energy evaluation     :        0.064 s           0.055 s
+          | Total time for scaled ZORA corrections     :        0.000 s           0.000 s
+
+          Have a nice day.
+------------------------------------------------------------
diff --git a/tests/data/phonopy/phonopy-FHI-aims-displacement-01/tmp.out b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/tmp.out
new file mode 100644
index 0000000..358298a
--- /dev/null
+++ b/tests/data/phonopy/phonopy-FHI-aims-displacement-01/tmp.out
@@ -0,0 +1,2442 @@
+  MPI-parallelism will be employed.
+------------------------------------------------------------
+          Invoking FHI-aims ...
+          Version 012513
+          Compiled on 2013/02/11 at 12:22:23 on host aims02.
+
+          When using FHI-aims, please cite the following reference:
+
+          Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu,
+          Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler,
+          'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals: FHI-aims',
+          Computer Physics Communications 180, 2175-2196 (2009)
+
+------------------------------------------------------------
+
+  Date     :  20130211, Time     :  174551.698
+  Time zero on CPU 1             :   0.680030000000000E-01  s.
+  Internal wall clock time zero  :           129836751.698  s.
+
+  Using       16 parallel tasks.
+  Task        0 on host aims125 reporting.
+  Task        1 on host aims125 reporting.
+  Task        2 on host aims125 reporting.
+  Task        3 on host aims125 reporting.
+  Task        4 on host aims125 reporting.
+  Task        5 on host aims125 reporting.
+  Task        6 on host aims125 reporting.
+  Task        7 on host aims125 reporting.
+  Task        8 on host aims398 reporting.
+  Task        9 on host aims398 reporting.
+  Task       10 on host aims398 reporting.
+  Task       11 on host aims398 reporting.
+  Task       12 on host aims398 reporting.
+  Task       13 on host aims398 reporting.
+  Task       14 on host aims398 reporting.
+  Task       15 on host aims398 reporting.
+
+  Performing system and environment tests:
+  *** Environment variable OMP_NUM_THREADS is not set
+  *** For performance reasons you might want to set it to 1
+  | Checking for scalapack...
+  | Testing pdtran()...
+  | All pdtran() tests passed.
+
+  Obtaining array dimensions for all initial allocations:
+  
+  -----------------------------------------------------------------------
+  Parsing control.in (first pass over file, find array dimensions only).
+  The contents of control.in will be repeated verbatim below
+  unless switched off by setting 'verbatim_writeout .false.' .
+  in the first line of control.in .
+  -----------------------------------------------------------------------
+  
+  # control file used to get the finite displacements in the phonon calculations
+    xc           pw-lda
+    relativistic atomic_zora scalar
+    k_grid                     12 12 12
+    # Slightly overconverged kp, would need 10.05
+    sc_accuracy_rho            1E-6
+    sc_accuracy_eev            1E-4
+    sc_accuracy_etot           1E-6
+    sc_accuracy_forces         1E-4
+    sc_iter_limit         100
+  
+    occupation_type gaussian  0.01
+  
+    mixer           pulay
+      n_max_pulay               10
+      charge_mix_param          0.4
+  
+  
+    phonon displacement 0.01
+    phonon supercell -1 1 1   1 -1 1  1 1 -1
+    phonon frequency_units cm^-1
+  
+  #  phonon cv    0     800   801       200
+     phonon dos   0     800   800  1    50
+     phonon free_energy   0  1200  1200 50
+  
+  
+    phonon band  0     0     0     0.00  0.25  0.25  100   Gamma  Delta
+    phonon band  0.00  0.25  0.25  0     0.5   0.5   100   Delta  X
+    phonon band  0     0.5   0.5   0.25  0.50  0.75  100   X      W
+    phonon band  0.25  0.50  0.75  0.375 0.375 0.75  100   W      K
+    phonon band  0.375 0.375 0.75  0     0     0     100   K      Gamma
+    phonon band  0     0     0     0.25  0.25  0.25  100   Gamma  Lambda
+    phonon band  0.25  0.25  0.25  0.5   0.5   0.5   100   Lambda L
+  
+  ################################################################################
+  #
+  #  FHI-aims code project
+  #  VB, Fritz-Haber Institut, 2009
+  #
+  #  Suggested "light" defaults for Ge atom (to be pasted into control.in file)
+  #  Be sure to double-check any results obtained with these settings for post-processing,
+  #  e.g., with the "tight" defaults and larger basis sets.
+  #
+  ################################################################################
+    species        Ge
+  #     global species definitions
+      nucleus             32
+      mass                72.64
+  #
+      l_hartree           4
+  #
+      cut_pot             3.5          1.5  1.0
+      basis_dep_cutoff    1e-4
+  #
+      radial_base         54 5.0
+      radial_multiplier   1
+      angular_grids       specified
+        division   0.0947  110
+        division   0.1314  194
+        division   0.7746  302
+  #      division   0.8710  434
+  #      division   0.9770  590
+  #      division   1.1356  770
+  #      division   2.6430  974
+  #      outer_grid  974
+        outer_grid  302
+  ################################################################################
+  #
+  #  Definition of "minimal" basis
+  #
+  ################################################################################
+  #     valence basis states
+      valence      4  s   2.
+      valence      4  p   2.
+      valence      3  d  10.
+  #     ion occupancy
+      ion_occ      4  s   1.
+      ion_occ      4  p   1.
+      ion_occ      3  d  10.
+  ################################################################################
+  #
+  #  Suggested additional basis functions. For production calculations,
+  #  uncomment them one after another (the most important basis functions are
+  #  listed first).
+  #
+  #  Constructed for dimers: 1.80 A, 2.00 A, 2.35 A, 3.00 A, 4.00 A
+  #
+  ################################################################################
+  #  "First tier" - improvements: -329.04 meV to -37.61 meV
+       hydro 2 p 1.4
+       hydro 3 d 4.3
+  #     hydro 4 f 7.4
+       hydro 3 s 3.4
+  #  "Second tier" - improvements: -13.91 meV to -1.23 meV
+  #     hydro 5 g 10.8
+  #     hydro 3 d 2.5
+  #     hydro 3 p 3.3
+  #     hydro 4 f 12
+  #     hydro 6 h 15.6
+  #     hydro 3 s 7.2
+  #  "Third tier" - improvements: -1.47 meV to -0.40 meV
+  #     hydro 3 d 5.8
+  #     hydro 4 f 4.3
+  #     hydro 5 g 11.6
+  #     hydro 5 s 14.8
+  #     hydro 4 p 3.9
+  #  "Fourth tier"  -improvements: -0.39 meV to -0.11 meV
+  #     hydro 4 f 23.2
+  #     hydro 2 s 6.2
+  #     hydro 5 d 9.8
+  #     hydro 5 p 6
+  #     hydro 6 h 14.8
+  #  Further functions - -0.13 meV and below
+  #     hydro 5 f 9.6
+  
+  -----------------------------------------------------------------------
+  Completed first pass over input file control.in .
+  -----------------------------------------------------------------------
+  
+  
+  -----------------------------------------------------------------------
+  Parsing geometry.in (first pass over file, find array dimensions only).
+  The contents of geometry.in will be repeated verbatim below
+  unless switched off by setting 'verbatim_writeout .false.' .
+  in the first line of geometry.in .
+  -----------------------------------------------------------------------
+  
+  # geometry.in for FHI-aims
+  # | generated by phonopy.FHIaims.write_aims()
+  lattice_vector 5.5271999999999988 0.0000000000000000 0.0000000000000000
+  lattice_vector 0.0000000000000000 5.5271999999999988 0.0000000000000000
+  lattice_vector 0.0000000000000000 0.0000000000000000 5.5271999999999988
+  atom 0.0100000000000000 0.0000000000000000 0.0000000000000000 Ge
+  atom 5.5271999999999988 2.7635999999999994 2.7635999999999994 Ge
+  atom 2.7635999999999994 0.0000000000000000 2.7635999999999994 Ge
+  atom 2.7635999999999989 2.7635999999999994 0.0000000000000000 Ge
+  atom 1.3817999999999995 1.3817999999999997 1.3817999999999997 Ge
+  atom 1.3817999999999993 4.1453999999999986 4.1453999999999986 Ge
+  atom 4.1453999999999986 1.3817999999999997 4.1453999999999986 Ge
+  atom 4.1453999999999986 4.1453999999999986 1.3817999999999997 Ge
+  
+  -----------------------------------------------------------------------
+  Completed first pass over input file geometry.in .
+  -----------------------------------------------------------------------
+  
+ 
+  Basic array size parameters: 
+  | Number of species                 :        1
+  | Number of atoms                   :        8
+  | Number of lattice vectors         :        3
+  | Max. basis fn. angular momentum   :        2
+  | Max. atomic/ionic basis occupied n:        4
+  | Max. number of basis fn. types    :        2
+  | Max. radial fns per species/type  :        8
+  | Max. logarithmic grid size        :     1414
+  | Max. radial integration grid size :       54
+  | Max. angular integration grid size:      302
+  | Max. angular grid division number :        8
+  | Radial grid for Hartree potential :     1414
+  | Number of spin channels           :        1
+
+------------------------------------------------------------
+          Reading file control.in.
+------------------------------------------------------------
+  XC: Using Perdew-Wang parametrisation of Ceperley-Alder LDA.
+  Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA.
+  Found k-point grid:        12        12        12
+  Convergence accuracy of self-consistent charge density: 0.1000E-05
+  Convergence accuracy of sum of eigenvalues: 0.1000E-03
+  Convergence accuracy of total energy: 0.1000E-05
+  Convergence accuracy of forces: 0.1000E-03
+  Maximum number of s.-c. iterations  :   100
+  Occupation type: Gaussian broadening, width =   0.100000E-01 eV.
+  Using pulay charge density mixing.
+  Pulay mixing - number of memorized iterations:   10
+  Charge density mixing - mixing parameter:     0.4000
+  Found phonon prescription, this only works if called from within phonon script.
+ 
+  Reading configuration options for species Ge                  .
+  | Found nuclear charge :  32.0000
+  | Found atomic mass :    72.6400000000000      amu
+  | Found l_max for Hartree potential  :   4
+  | Found cutoff potl. onset [A], width [A], scale factor :    3.50000    1.50000    1.00000
+  | Threshold for basis-dependent cutoff potential is   0.100000E-03
+  | Found data for basic radial integration grid :    54 points, outermost radius =    5.000 A
+  | Found multiplier for basic radial grid :   1
+  | Found angular grid specification: user-specified.
+  | Specified grid contains     4 separate shells.
+  | Check grid settings after all constraints further below.
+  | Found free-atom valence shell :  4 s   2.000
+  | Found free-atom valence shell :  4 p   2.000
+  | Found free-atom valence shell :  3 d  10.000
+  | No ionic wave fns used. Skipping ion_occ.
+  | No ionic wave fns used. Skipping ion_occ.
+  | No ionic wave fns used. Skipping ion_occ.
+  | Found hydrogenic basis function :  2 p   1.400
+  | Found hydrogenic basis function :  3 d   4.300
+  | Found hydrogenic basis function :  3 s   3.400
+  Species Ge                  : Missing cutoff potential type.
+  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
+  Species Ge: No 'logarithmic' tag. Using default grid for free atom:
+  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
+  Species Ge: On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
+  Using default value basis_acc =  0.1000000E-03.
+  Species Ge                  : Using default innermost maximum threshold i_radial=  2 for radial functions.
+  Species Ge                  : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA.
+  Species Ge                  : Basic radial grid will be enhanced according to radial_multiplier =   1, to contain    54 grid points.
+ 
+  Finished reading input file 'control.in'. Consistency checks are next.
+ 
+  Target number of points in a grid batch is not set. Defaulting to  100
+  Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning.
+  Batch size limit is not set. Defaulting to    200
+  By default, will store active basis functions for each batch.
+  If in need of memory, prune_basis_once .false. can be used to disable this option.
+  communication_type for Hartree potential was not specified.
+  Defaulting to calc_hartree .
+  Pulay mixer: Number of initial linear mixing iterations not set.
+  Defaulting to    0 iterations.
+  Work space size for distributed Hartree potential not set.
+  Defaulting to   0.200000E+03 MB.
+  Algorithm-dependent basis array size parameters:
+  | n_max_pulay                         :       10
+  Geometry relaxation not requested: no relaxation will be performed.
+  Handling of forces: Unphysical translation and rotation will be removed from forces.
+  No accuracy limit for integral partition fn. given. Defaulting to 0.1000E-14.
+  No threshold value for u(r) in integrations given. Defaulting to 0.1000E-05.
+  No accuracy for occupation numbers given. Defaulting to 0.1000E-07.
+  No threshold value for occupation numbers given. Defaulting to 0.0000E+00.
+  No accuracy for fermi level given. Defaulting to 0.1000E-19.
+  Maximum # of iterations to find E_F not set. Defaulting to  200.
+  Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'.
+  Defaulting to serial version, 'lapack_fast', since more k-points than CPUs available.
+  Will not use alltoall communication since running on < 1024 CPUs.
+  Threshold for basis singularities not set.
+  Default threshold for basis singularities: 0.1000E-04
+  partition_type (choice of integration weights) for integrals was not specified.
+  | Using a version of the partition function of Stratmann and coworkers ('stratmann_smoother').
+  | At each grid point, the set of atoms used to build the partition table is smoothly restricted to
+  | only those atoms whose free-atom density would be non-zero at that grid point.
+  Partitioning for Hartree potential was not defined. Using partition_type for integrals.
+  | Adjusted default value of keyword multip_moments_threshold to:       0.10000000E-11
+  | This value may affect high angular momentum components of the Hartree potential in periodic systems.
+  Spin handling was not defined in control.in. Defaulting to unpolarized case.
+  Angular momentum expansion for Kerker preconditioner not set explicitly.
+  | Using default value of   0
+  No explicit requirement for turning off preconditioner.
+  | By default, it will be turned off when the charge convergence reaches
+  | sc_accuracy_rho  =   0.100000E-05
+  | sc_accuracy_eev  =   0.100000E-03
+  | sc_accuracy_etot =   0.100000E-05
+  No special mixing parameter while Kerker preconditioner is on.
+  Using default: charge_mix_param =     0.4000.
+  No q(lm)/r^(l+1) cutoff set for long-range Hartree potential.
+  | Using default value of  0.100000E-09 .
+  | Verify using the multipole_threshold keyword.
+  Defaulting to new monopole extrapolation.
+  Density update method: automatic selection selected.
+  Using density matrix based charge density update.
+  Using density matrix based charge density update.
+  Using packed matrix style: index .
+  Defaulting to use time-reversal symmetry for k-point grid.
+------------------------------------------------------------
+
+
+------------------------------------------------------------
+          Reading geometry description geometry.in.
+------------------------------------------------------------
+  Input structure read successfully.
+  The structure contains        8 atoms,  and a total of        256.000 electrons.
+
+  Input geometry:
+  | Unit cell:
+  |         5.527200         0.000000         0.000000
+  |         0.000000         5.527200         0.000000
+  |         0.000000         0.000000         5.527200
+  | Atomic structure:
+  |       Atom                x [A]            y [A]            z [A]
+  |    1: Species Ge         0.010000         0.000000         0.000000
+  |    2: Species Ge         5.527200         2.763600         2.763600
+  |    3: Species Ge         2.763600         0.000000         2.763600
+  |    4: Species Ge         2.763600         2.763600         0.000000
+  |    5: Species Ge         1.381800         1.381800         1.381800
+  |    6: Species Ge         1.381800         4.145400         4.145400
+  |    7: Species Ge         4.145400         1.381800         4.145400
+  |    8: Species Ge         4.145400         4.145400         1.381800
+  |
+
+  Quantities derived from the lattice vectors:
+  | Reciprocal lattice vector 1:  1.136775  0.000000  0.000000
+  | Reciprocal lattice vector 2:  0.000000  1.136775  0.000000
+  | Reciprocal lattice vector 3:  0.000000  0.000000  1.136775
+  | Unit cell volume                               :   0.168856E+03  A^3
+
+  Number of empty states per atom not set in control.in - providing a guess from actual geometry.
+  | Total number of empty states used during s.c.f. cycle:       44
+  If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value.
+
+  Structure-dependent array size parameters: 
+  | Maximum number of distinct radial functions  :       11
+  | Maximum number of basis functions            :      216
+  | Number of Kohn-Sham states (occupied + empty):      172
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Preparing all fixed parts of the calculation.
+------------------------------------------------------------
+  Determining machine precision:
+    2.225073858507201E-308
+  Setting up grids for atomic and cluster calculations.
+
+  Creating wave function, potential, and density for free atoms.
+
+  Species: Ge
+
+  List of occupied orbitals and eigenvalues:
+    n    l              occ      energy [Ha]    energy [eV]
+    1    0           2.0000      -407.274625    -11082.5064
+    2    0           2.0000       -50.416293     -1371.8971
+    3    0           2.0000        -6.153267      -167.4389
+    4    0           2.0000        -0.429674       -11.6920
+    2    1           6.0000       -44.097452     -1199.9527
+    3    1           6.0000        -4.228301      -115.0579
+    4    1           2.0000        -0.138849        -3.7783
+    3    2          10.0000        -1.075023       -29.2529
+
+  Creating fixed part of basis set: Ionic, confined, hydrogenic.
+ 
+  Ge                   hydrogenic:
+ 
+  List of hydrogenic basis orbitals: 
+    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
+    2    1         1.400000        -6.4613           1.479492           1.479492           4.611819
+    3    2         4.300000       -27.9487           1.103293           1.103293           4.555783
+    3    0         3.400000       -17.2768           0.114943           2.008370           4.611819
+ 
+
+  Adding cutoff potential to free-atom effective potential.
+  Creating atomic-like basis functions for current effective potential.
+
+  Species Ge                  :
+
+  List of atomic basis orbitals and eigenvalues:
+    n    l      energy [Ha]    energy [eV]    outer radius [A]
+    1    0      -407.274625    -11082.5064       0.328909
+    2    0       -50.416293     -1371.8971       0.952752
+    3    0        -6.153267      -167.4389       2.628131
+    4    0        -0.429674       -11.6920       4.555783
+    2    1       -44.097452     -1199.9527       0.988343
+    3    1        -4.228301      -115.0579       3.043392
+    4    1        -0.138849        -3.7783       4.611819
+    3    2        -1.075023       -29.2529       4.285651
+
+  Assembling full basis from fixed parts.
+  | Species Ge :   atomic orbital   1 s accepted.
+  | Species Ge :   atomic orbital   2 s accepted.
+  | Species Ge :   atomic orbital   3 s accepted.
+  | Species Ge :   atomic orbital   4 s accepted.
+  | Species Ge :    hydro orbital   3 s accepted.
+  | Species Ge :   atomic orbital   2 p accepted.
+  | Species Ge :   atomic orbital   3 p accepted.
+  | Species Ge :   atomic orbital   4 p accepted.
+  | Species Ge :    hydro orbital   2 p accepted.
+  | Species Ge :   atomic orbital   3 d accepted.
+  | Species Ge :    hydro orbital   3 d accepted.
+ 
+  Basis size parameters after reduction:
+  | Total number of radial functions:       11
+  | Total number of basis functions :      216
+ 
+  Preparing densities etc. for the partition functions (integrals / Hartree potential).
+
+  Preparations completed.
+  max(cpu_time)          :      0.120 s.
+  Wall clock time (cpu1) :      0.117 s.
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency loop: Initialization.
+
+          Date     :  20130211, Time     :  174551.932
+------------------------------------------------------------
+
+  Initializing index lists of integration centers etc. from given atomic structure:
+  Mapping all atomic coordinates to central unit cell.
+
+  Initializing the k-points
+          Using symmetry for reducing the k-points
+  | k-points reduced from:     1728 to      868
+  | Number of k-points                             :       868
+  The eigenvectors in the calculations are COMPLEX.
+  | K-points in task   0:        54
+  | K-points in task   1:        55
+  | K-points in task   2:        55
+  | K-points in task   3:        55
+  | K-points in task   4:        55
+  | K-points in task   5:        54
+  | K-points in task   6:        54
+  | K-points in task   7:        54
+  | K-points in task   8:        54
+  | K-points in task   9:        54
+  | K-points in task  10:        54
+  | K-points in task  11:        54
+  | K-points in task  12:        54
+  | K-points in task  13:        54
+  | K-points in task  14:        54
+  | K-points in task  15:        54
+  | Number of basis functions in the Hamiltonian integrals :      2919
+  | Number of basis functions in a single unit cell        :       216
+  | Number of centers in hartree potential         :       694
+  | Number of centers in hartree multipole         :       485
+  | Number of centers in electron density summation:       311
+  | Number of centers in basis integrals           :       325
+  | Number of centers in integrals                 :       143
+  | Consuming       1030 KiB for k_phase.
+  | Number of super-cells :                  76
+  | Size of matrix packed + index :      290097
+  Partitioning the integration grid into batches with parallel hashing+maxmin method.
+  | Number of batches:     1536
+  | Maximal batch size:      79
+  | Minimal batch size:      63
+  | Average batch size:      70.812
+  | Standard deviation of batch sizes:       3.437
+
+  Integration load balanced across    16 MPI tasks.
+  Work distribution over tasks is as follows:
+  Task     0 has       6763 integration points.
+  Task     1 has       6774 integration points.
+  Task     2 has       6797 integration points.
+  Task     3 has       6796 integration points.
+  Task     4 has       6798 integration points.
+  Task     5 has       6833 integration points.
+  Task     6 has       6799 integration points.
+  Task     7 has       6824 integration points.
+  Task     8 has       6800 integration points.
+  Task     9 has       6763 integration points.
+  Task    10 has       6829 integration points.
+  Task    11 has       6825 integration points.
+  Task    12 has       6830 integration points.
+  Task    13 has       6776 integration points.
+  Task    14 has       6799 integration points.
+  Task    15 has       6762 integration points.
+  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
+  | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free
+  | (-- VB: in principle, multipole_radius_free should be larger, hence this output)
+  | Species        1: outer_partition_radius =              4.999999999999999 AA, multipole_radius_free =              5.023853058462528 AA.
+  | Original list of interatomic distances with         325 x        325 entries is created.
+  | Net number of integration points:   108768
+  | of which are non-zero points    :   102496
+  | Average free-atom electrostatic potential              :    -15.83103376 eV
+  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
+  | Maximal number of non-zero basis functions:      550 in task     0
+  | Maximal number of non-zero basis functions:      562 in task     1
+  | Maximal number of non-zero basis functions:      547 in task     2
+  | Maximal number of non-zero basis functions:      542 in task     3
+  | Maximal number of non-zero basis functions:      563 in task     4
+  | Maximal number of non-zero basis functions:      539 in task     5
+  | Maximal number of non-zero basis functions:      570 in task     6
+  | Maximal number of non-zero basis functions:      550 in task     7
+  | Maximal number of non-zero basis functions:      546 in task     8
+  | Maximal number of non-zero basis functions:      542 in task     9
+  | Maximal number of non-zero basis functions:      545 in task    10
+  | Maximal number of non-zero basis functions:      545 in task    11
+  | Maximal number of non-zero basis functions:      557 in task    12
+  | Maximal number of non-zero basis functions:      573 in task    13
+  | Maximal number of non-zero basis functions:      549 in task    14
+  | Maximal number of non-zero basis functions:      548 in task    15
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.731 s, elapsed       10.973 s
+  Integrating overlap matrix.
+  Time summed over all CPUs for integration: real work        7.935 s, elapsed        8.142 s
+  Decreasing sparse matrix size:
+   Tolerance:  9.999999824516700E-014
+   Hamiltonian matrix
+  | Array has   261871 nonzero elements out of   290097 elements
+  | Sparsity factor is 0.097
+   Overlap matrix
+  | Array has   240353 nonzero elements out of   290097 elements
+  | Sparsity factor is 0.171
+  New size of hamiltonian matrix:      262595
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Transforming overlap matrix and checking for singularities.
+  Overlap matrix is nonsingular at first k-point:
+  | Lowest eigenvalue:  0.109228E-02
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.50718768E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Writing Kohn-Sham eigenvalues.
+  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
+      1       2.00000        -407.294378       -11083.04394
+      2       2.00000        -407.294378       -11083.04394
+      3       2.00000        -407.294282       -11083.04131
+      4       2.00000        -407.294279       -11083.04124
+      5       2.00000        -407.294279       -11083.04124
+      6       2.00000        -407.294279       -11083.04124
+      7       2.00000        -407.294181       -11083.03858
+      8       2.00000        -407.294181       -11083.03858
+      9       2.00000         -50.436502        -1372.44704
+     10       2.00000         -50.436502        -1372.44704
+     11       2.00000         -50.436403        -1372.44436
+     12       2.00000         -50.436400        -1372.44429
+     13       2.00000         -50.436400        -1372.44429
+     14       2.00000         -50.436400        -1372.44429
+     15       2.00000         -50.436301        -1372.44157
+     16       2.00000         -50.436301        -1372.44157
+     17       2.00000         -44.117564        -1200.50000
+     18       2.00000         -44.117564        -1200.50000
+     19       2.00000         -44.117562        -1200.49993
+     20       2.00000         -44.117562        -1200.49993
+     21       2.00000         -44.117561        -1200.49993
+     22       2.00000         -44.117561        -1200.49993
+     23       2.00000         -44.117469        -1200.49741
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+     28       2.00000         -44.117462        -1200.49722
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+     31       2.00000         -44.117462        -1200.49721
+     32       2.00000         -44.117462        -1200.49721
+     33       2.00000         -44.117462        -1200.49721
+     34       2.00000         -44.117460        -1200.49717
+     35       2.00000         -44.117363        -1200.49454
+     36       2.00000         -44.117363        -1200.49454
+     37       2.00000         -44.117363        -1200.49454
+     38       2.00000         -44.117363        -1200.49454
+     39       2.00000         -44.117361        -1200.49446
+     40       2.00000         -44.117361        -1200.49446
+     41       2.00000          -6.177404         -168.09571
+     42       2.00000          -6.177385         -168.09521
+     43       2.00000          -6.177271         -168.09209
+     44       2.00000          -6.177268         -168.09203
+     45       2.00000          -6.177268         -168.09203
+     46       2.00000          -6.177268         -168.09202
+     47       2.00000          -6.177153         -168.08888
+     48       2.00000          -6.177135         -168.08840
+     49       2.00000          -4.253247         -115.73674
+     50       2.00000          -4.253204         -115.73557
+     51       2.00000          -4.253190         -115.73518
+     52       2.00000          -4.253189         -115.73515
+     53       2.00000          -4.253173         -115.73473
+     54       2.00000          -4.253122         -115.73333
+     55       2.00000          -4.253100         -115.73273
+     56       2.00000          -4.253071         -115.73196
+     57       2.00000          -4.253032         -115.73090
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+     59       2.00000          -4.252867         -115.72640
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+     61       2.00000          -4.252865         -115.72636
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+     63       2.00000          -4.252849         -115.72590
+     64       2.00000          -4.252689         -115.72156
+     65       2.00000          -4.252660         -115.72077
+     66       2.00000          -4.252630         -115.71994
+     67       2.00000          -4.252610         -115.71942
+     68       2.00000          -4.252557         -115.71797
+     69       2.00000          -4.252547         -115.71770
+     70       2.00000          -4.252541         -115.71753
+     71       2.00000          -4.252527         -115.71715
+     72       2.00000          -4.252500         -115.71640
+     73       2.00000          -1.111054          -30.23333
+     74       2.00000          -1.110920          -30.22967
+     75       2.00000          -1.110912          -30.22945
+     76       2.00000          -1.110903          -30.22921
+     77       2.00000          -1.110890          -30.22885
+     78       2.00000          -1.110763          -30.22540
+     79       2.00000          -1.109488          -30.19069
+     80       2.00000          -1.109462          -30.18999
+     81       2.00000          -1.109408          -30.18852
+     82       2.00000          -1.107391          -30.13365
+     83       2.00000          -1.107383          -30.13342
+     84       2.00000          -1.106980          -30.12247
+     85       2.00000          -1.106948          -30.12159
+     86       2.00000          -1.106936          -30.12126
+     87       2.00000          -1.106933          -30.12118
+     88       2.00000          -1.106928          -30.12104
+     89       2.00000          -1.106875          -30.11959
+     90       2.00000          -1.102178          -29.99179
+     91       2.00000          -1.102161          -29.99132
+     92       2.00000          -1.102121          -29.99023
+     93       2.00000          -1.102120          -29.99022
+     94       2.00000          -1.102080          -29.98913
+     95       2.00000          -1.102064          -29.98868
+     96       2.00000          -1.099758          -29.92594
+     97       2.00000          -1.099757          -29.92592
+     98       2.00000          -1.099722          -29.92495
+     99       2.00000          -1.099721          -29.92494
+    100       2.00000          -1.099684          -29.92392
+    101       2.00000          -1.099680          -29.92383
+    102       2.00000          -1.098150          -29.88219
+    103       2.00000          -1.098147          -29.88211
+    104       2.00000          -1.098146          -29.88207
+    105       2.00000          -1.097141          -29.85473
+    106       2.00000          -1.097141          -29.85472
+    107       2.00000          -1.095683          -29.81505
+    108       2.00000          -1.095642          -29.81394
+    109       2.00000          -1.095642          -29.81393
+    110       2.00000          -1.095641          -29.81392
+    111       2.00000          -1.095641          -29.81392
+    112       2.00000          -1.095600          -29.81279
+    113       2.00000          -0.688445          -18.73355
+    114       2.00000          -0.537698          -14.63152
+    115       2.00000          -0.537329          -14.62146
+    116       2.00000          -0.537002          -14.61256
+    117       2.00000          -0.537001          -14.61255
+    118       2.00000          -0.536677          -14.60373
+    119       2.00000          -0.536304          -14.59359
+    120       2.00000          -0.318783           -8.67454
+    121       2.00000          -0.318513           -8.66717
+    122       2.00000          -0.318488           -8.66649
+    123       2.00000          -0.318485           -8.66643
+    124       2.00000          -0.318463           -8.66581
+    125       2.00000          -0.318192           -8.65844
+    126       2.00000          -0.200557           -5.45743
+    127       2.00000          -0.200089           -5.44470
+    128       2.00000          -0.199619           -5.43192
+    129       0.00000          -0.177093           -4.81894
+    130       0.00000          -0.166698           -4.53608
+    131       0.00000          -0.166526           -4.53140
+    132       0.00000          -0.166207           -4.52271
+    133       0.00000          -0.166205           -4.52268
+    134       0.00000          -0.165888           -4.51404
+    135       0.00000          -0.165719           -4.50943
+    136       0.00000          -0.097734           -2.65949
+    137       0.00000          -0.097389           -2.65010
+    138       0.00000          -0.097045           -2.64073
+    139       0.00000           0.092275            2.51092
+    140       0.00000           0.181418            4.93663
+    141       0.00000           0.181958            4.95132
+    142       0.00000           0.182036            4.95346
+    143       0.00000           0.182053            4.95392
+    144       0.00000           0.182153            4.95664
+    145       0.00000           0.182702            4.97157
+    146       0.00000           0.197829            5.38321
+    147       0.00000           0.197855            5.38391
+    148       0.00000           0.285004            7.75534
+    149       0.00000           0.285599            7.77154
+    150       0.00000           0.285762            7.77599
+    151       0.00000           0.285769            7.77618
+    152       0.00000           0.285929            7.78052
+    153       0.00000           0.286517            7.79652
+    154       0.00000           0.317472            8.63885
+    155       0.00000           0.318298            8.66133
+    156       0.00000           0.318323            8.66200
+    157       0.00000           0.318347            8.66265
+    158       0.00000           0.318353            8.66284
+    159       0.00000           0.319192            8.68567
+    160       0.00000           0.423326           11.51928
+    161       0.00000           0.423865           11.53395
+    162       0.00000           0.424479           11.55066
+    163       0.00000           0.439284           11.95353
+    164       0.00000           0.440082           11.97525
+    165       0.00000           0.440160           11.97736
+    166       0.00000           0.440200           11.97845
+    167       0.00000           0.440242           11.97961
+    168       0.00000           0.441043           12.00140
+    169       0.00000           0.655385           17.83393
+    170       0.00000           0.655540           17.83815
+    171       0.00000           0.655663           17.84151
+    172       0.00000           0.655673           17.84176
+
+  Highest occupied state (VBM) at     -5.43191868 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.97418444 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.45773425 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.61297511 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+  Calculating total energy contributions from superposition of free atom densities.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.82567623 Ha     -267918.54819588 eV
+  | XC energy correction          :        -615.58959391 Ha      -16751.04513415 eV
+  | XC potential correction       :         815.35770124 Ha       22187.01191337 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.45489256 Ha     -458877.95507988 eV
+  | Total energy, T -> 0          :      -16863.45489256 Ha     -458877.95507988 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.45489256 Ha     -458877.95507988 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17164.69281510 Ha      467075.05601594 eV
+  | Electrostatic energy          :      -33412.55811374 Ha     -909201.96596167 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
+  | Sum of eigenvalues per atom                           :      -33489.81852448 eV
+  | Total energy (T->0) per atom                          :      -57359.74438498 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.74438498 eV
+  Initialize hartree_potential_storage
+  Max. number of atoms included in rho_multipole:            8
+
+  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
+  | Time for scf. initialization               :        6.976 s           7.002 s
+  | Boundary condition initialization          :        0.076 s           0.074 s
+  | Integration                                :        1.216 s           1.218 s
+  | Solution of K.-S. eqns.                    :        5.316 s           5.330 s
+  | Grid partitioning                          :        0.092 s           0.091 s
+  | Preloading free-atom quantities on grid    :        0.008 s           0.005 s
+  | Free-atom superposition energy             :        0.044 s           0.042 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    1
+
+  Date     :  20130211, Time     :  174558.937
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.030 s, elapsed       11.325 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.440497E-02
+  Summing up the Hartree potential.
+  | Estimated reciprocal-space cutoff momentum G_max:         3.15033928 bohr^-1 .
+  | Reciprocal lattice points for long-range Hartree potential:     618
+  Time summed over all CPUs for potential: real work        5.527 s, elapsed        6.057 s
+  | RMS charge density error from multipole expansion :   0.724727E-02
+  | Average real-space part of the electrostatic potential :      0.10885195 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.683 s, elapsed       10.905 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49786553E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Writing Kohn-Sham eigenvalues.
+  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
+      1       2.00000        -407.297567       -11083.13070
+      2       2.00000        -407.297567       -11083.13070
+      3       2.00000        -407.297427       -11083.12690
+      4       2.00000        -407.297426       -11083.12685
+      5       2.00000        -407.297425       -11083.12683
+      6       2.00000        -407.297425       -11083.12683
+      7       2.00000        -407.297284       -11083.12300
+      8       2.00000        -407.297284       -11083.12300
+      9       2.00000         -50.440556        -1372.55737
+     10       2.00000         -50.440556        -1372.55737
+     11       2.00000         -50.440409        -1372.55336
+     12       2.00000         -50.440407        -1372.55330
+     13       2.00000         -50.440406        -1372.55328
+     14       2.00000         -50.440406        -1372.55328
+     15       2.00000         -50.440257        -1372.54923
+     16       2.00000         -50.440257        -1372.54923
+     17       2.00000         -44.121563        -1200.60881
+     18       2.00000         -44.121563        -1200.60881
+     19       2.00000         -44.121562        -1200.60880
+     20       2.00000         -44.121562        -1200.60880
+     21       2.00000         -44.121562        -1200.60880
+     22       2.00000         -44.121562        -1200.60880
+     23       2.00000         -44.121418        -1200.60486
+     24       2.00000         -44.121416        -1200.60482
+     25       2.00000         -44.121415        -1200.60480
+     26       2.00000         -44.121415        -1200.60478
+     27       2.00000         -44.121414        -1200.60476
+     28       2.00000         -44.121414        -1200.60475
+     29       2.00000         -44.121413        -1200.60475
+     30       2.00000         -44.121413        -1200.60474
+     31       2.00000         -44.121413        -1200.60474
+     32       2.00000         -44.121413        -1200.60473
+     33       2.00000         -44.121413        -1200.60473
+     34       2.00000         -44.121413        -1200.60473
+     35       2.00000         -44.121266        -1200.60072
+     36       2.00000         -44.121266        -1200.60072
+     37       2.00000         -44.121265        -1200.60072
+     38       2.00000         -44.121265        -1200.60072
+     39       2.00000         -44.121265        -1200.60071
+     40       2.00000         -44.121265        -1200.60071
+     41       2.00000          -6.177025         -168.08540
+     42       2.00000          -6.177011         -168.08502
+     43       2.00000          -6.176857         -168.08083
+     44       2.00000          -6.176855         -168.08078
+     45       2.00000          -6.176854         -168.08076
+     46       2.00000          -6.176854         -168.08076
+     47       2.00000          -6.176699         -168.07654
+     48       2.00000          -6.176686         -168.07617
+     49       2.00000          -4.252592         -115.71892
+     50       2.00000          -4.252563         -115.71813
+     51       2.00000          -4.252548         -115.71773
+     52       2.00000          -4.252538         -115.71744
+     53       2.00000          -4.252524         -115.71708
+     54       2.00000          -4.252477         -115.71579
+     55       2.00000          -4.252418         -115.71417
+     56       2.00000          -4.252391         -115.71345
+     57       2.00000          -4.252365         -115.71275
+     58       2.00000          -4.252211         -115.70855
+     59       2.00000          -4.252204         -115.70835
+     60       2.00000          -4.252202         -115.70830
+     61       2.00000          -4.252202         -115.70830
+     62       2.00000          -4.252197         -115.70816
+     63       2.00000          -4.252193         -115.70807
+     64       2.00000          -4.252030         -115.70362
+     65       2.00000          -4.252013         -115.70316
+     66       2.00000          -4.251985         -115.70239
+     67       2.00000          -4.251928         -115.70085
+     68       2.00000          -4.251879         -115.69952
+     69       2.00000          -4.251872         -115.69932
+     70       2.00000          -4.251855         -115.69887
+     71       2.00000          -4.251844         -115.69856
+     72       2.00000          -4.251825         -115.69804
+     73       2.00000          -1.109633          -30.19464
+     74       2.00000          -1.109495          -30.19089
+     75       2.00000          -1.109484          -30.19059
+     76       2.00000          -1.109475          -30.19034
+     77       2.00000          -1.109461          -30.18997
+     78       2.00000          -1.109325          -30.18626
+     79       2.00000          -1.108056          -30.15174
+     80       2.00000          -1.108038          -30.15126
+     81       2.00000          -1.107985          -30.14981
+     82       2.00000          -1.106191          -30.10100
+     83       2.00000          -1.106181          -30.10072
+     84       2.00000          -1.105680          -30.08708
+     85       2.00000          -1.105667          -30.08672
+     86       2.00000          -1.105642          -30.08604
+     87       2.00000          -1.105638          -30.08594
+     88       2.00000          -1.105624          -30.08557
+     89       2.00000          -1.105583          -30.08445
+     90       2.00000          -1.101042          -29.96089
+     91       2.00000          -1.101002          -29.95980
+     92       2.00000          -1.100964          -29.95875
+     93       2.00000          -1.100963          -29.95872
+     94       2.00000          -1.100923          -29.95764
+     95       2.00000          -1.100885          -29.95662
+     96       2.00000          -1.098564          -29.89346
+     97       2.00000          -1.098555          -29.89321
+     98       2.00000          -1.098520          -29.89226
+     99       2.00000          -1.098520          -29.89224
+    100       2.00000          -1.098483          -29.89124
+    101       2.00000          -1.098466          -29.89078
+    102       2.00000          -1.096927          -29.84891
+    103       2.00000          -1.096922          -29.84876
+    104       2.00000          -1.096920          -29.84870
+    105       2.00000          -1.096034          -29.82459
+    106       2.00000          -1.096033          -29.82456
+    107       2.00000          -1.094492          -29.78263
+    108       2.00000          -1.094438          -29.78118
+    109       2.00000          -1.094435          -29.78109
+    110       2.00000          -1.094434          -29.78106
+    111       2.00000          -1.094429          -29.78093
+    112       2.00000          -1.094377          -29.77952
+    113       2.00000          -0.684085          -18.61490
+    114       2.00000          -0.532812          -14.49855
+    115       2.00000          -0.532474          -14.48936
+    116       2.00000          -0.532128          -14.47993
+    117       2.00000          -0.532127          -14.47993
+    118       2.00000          -0.531783          -14.47056
+    119       2.00000          -0.531442          -14.46128
+    120       2.00000          -0.314725           -8.56410
+    121       2.00000          -0.314475           -8.55729
+    122       2.00000          -0.314438           -8.55631
+    123       2.00000          -0.314436           -8.55625
+    124       2.00000          -0.314403           -8.55535
+    125       2.00000          -0.314152           -8.54851
+    126       2.00000          -0.195039           -5.30728
+    127       2.00000          -0.194571           -5.29456
+    128       2.00000          -0.194100           -5.28173
+    129       0.00000          -0.171666           -4.67126
+    130       0.00000          -0.165501           -4.50351
+    131       0.00000          -0.165311           -4.49833
+    132       0.00000          -0.164987           -4.48953
+    133       0.00000          -0.164986           -4.48949
+    134       0.00000          -0.164662           -4.48067
+    135       0.00000          -0.164476           -4.47562
+    136       0.00000          -0.095123           -2.58843
+    137       0.00000          -0.094773           -2.57891
+    138       0.00000          -0.094424           -2.56942
+    139       0.00000           0.092757            2.52404
+    140       0.00000           0.185383            5.04452
+    141       0.00000           0.185927            5.05934
+    142       0.00000           0.185999            5.06130
+    143       0.00000           0.186020            5.06185
+    144       0.00000           0.186116            5.06448
+    145       0.00000           0.186669            5.07953
+    146       0.00000           0.200264            5.44945
+    147       0.00000           0.200292            5.45024
+    148       0.00000           0.289363            7.87397
+    149       0.00000           0.289967            7.89039
+    150       0.00000           0.290124            7.89469
+    151       0.00000           0.290132            7.89488
+    152       0.00000           0.290284            7.89904
+    153       0.00000           0.290880            7.91524
+    154       0.00000           0.320895            8.73200
+    155       0.00000           0.321736            8.75488
+    156       0.00000           0.321750            8.75527
+    157       0.00000           0.321763            8.75562
+    158       0.00000           0.321782            8.75614
+    159       0.00000           0.322625            8.77906
+    160       0.00000           0.424977           11.56422
+    161       0.00000           0.425524           11.57911
+    162       0.00000           0.426143           11.59595
+    163       0.00000           0.442319           12.03611
+    164       0.00000           0.443107           12.05755
+    165       0.00000           0.443196           12.05997
+    166       0.00000           0.443233           12.06099
+    167       0.00000           0.443289           12.06252
+    168       0.00000           0.444082           12.08407
+    169       0.00000           0.657849           17.90099
+    170       0.00000           0.657995           17.90494
+    171       0.00000           0.658123           17.90843
+    172       0.00000           0.658131           17.90866
+
+  Highest occupied state (VBM) at     -5.28172893 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.88795384 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.39377509 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.61047060 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.85055732 Ha     -267919.22524488 eV
+  | XC energy correction          :        -615.52404431 Ha      -16749.26143865 eV
+  | XC potential correction       :         815.27018155 Ha       22184.63038160 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :           0.05897269 Ha           1.60472841 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.44277105 Ha     -458877.62523673 eV
+  | Total energy, T -> 0          :      -16863.44277105 Ha     -458877.62523673 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.44277105 Ha     -458877.62523673 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.50687386 Ha      467042.78491298 eV
+  | Electrostatic energy          :      -33411.42560060 Ha     -909171.14871107 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.02769210 Ha           0.75354046 eV
+  | Sum of eigenvalues per atom                           :      -33489.90315561 eV
+  | Total energy (T->0) per atom                          :      -57359.70315459 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.70315459 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1774E+00
+  | Change of sum of eigenvalues  : -.6770E+00 eV
+  | Change of total energy        : 0.3298E+00 eV
+
+  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.488 s           4.504 s
+  | Charge density update                      :        0.992 s           0.995 s
+  | Density mixing & preconditioning           :        0.064 s           0.065 s
+  | Hartree multipole update                   :        0.004 s           0.003 s
+  | Hartree multipole summation                :        0.388 s           0.389 s
+  | Integration                                :        0.692 s           0.690 s
+  | Solution of K.-S. eqns.                    :        2.344 s           2.351 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    2
+
+  Date     :  20130211, Time     :  174603.444
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.033 s, elapsed       11.250 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   1.136868E-13
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.123721E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.634 s, elapsed        6.154 s
+  | RMS charge density error from multipole expansion :   0.174231E-01
+  | Average real-space part of the electrostatic potential :      0.24594035 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.684 s, elapsed       10.881 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49003715E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.08407480 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77179756 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31227724 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.59801236 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.62953404 Ha     -267913.21089528 eV
+  | XC energy correction          :        -615.47258011 Ha      -16747.86102664 eV
+  | XC potential correction       :         815.20117747 Ha       22182.75268502 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.13903512 Ha          -3.78333799 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43729545 Ha     -458877.47623810 eV
+  | Total energy, T -> 0          :      -16863.43729545 Ha     -458877.47623810 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43729545 Ha     -458877.47623810 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17162.46904796 Ha      467014.54423343 eV
+  | Electrostatic energy          :      -33410.43376330 Ha     -909144.15944489 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.06694688 Ha           1.82171742 eV
+  | Sum of eigenvalues per atom                           :      -33489.15136191 eV
+  | Total energy (T->0) per atom                          :      -57359.68452976 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68452976 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1041E+00
+  | Change of sum of eigenvalues  : 0.6014E+01 eV
+  | Change of total energy        : 0.1490E+00 eV
+
+  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.472 s           4.485 s
+  | Charge density update                      :        0.988 s           0.991 s
+  | Density mixing & preconditioning           :        0.064 s           0.062 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.392 s           0.393 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.336 s           2.341 s
+  | Total energy evaluation                    :        0.004 s           0.004 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    3
+
+  Date     :  20130211, Time     :  174607.933
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.035 s, elapsed       11.284 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.156667E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.641 s, elapsed        6.164 s
+  | RMS charge density error from multipole expansion :   0.190009E-01
+  | Average real-space part of the electrostatic potential :      0.24305244 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.675 s, elapsed       10.883 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49037460E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.08619311 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77428334 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31190977 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58873553 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.52456997 Ha     -267910.35467768 eV
+  | XC energy correction          :        -615.48786741 Ha      -16748.27701512 eV
+  | XC potential correction       :         815.22163389 Ha       22183.30933237 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.24878312 Ha          -6.76973310 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43691027 Ha     -458877.46575675 eV
+  | Total energy, T -> 0          :      -16863.43691027 Ha     -458877.46575675 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43691027 Ha     -458877.46575675 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.01157493 Ha      467029.30714348 eV
+  | Electrostatic energy          :      -33410.96061779 Ha     -909158.49588511 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07325133 Ha           1.99327020 eV
+  | Sum of eigenvalues per atom                           :      -33488.79433471 eV
+  | Total energy (T->0) per atom                          :      -57359.68321959 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68321959 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.2166E-01
+  | Change of sum of eigenvalues  : 0.2856E+01 eV
+  | Change of total energy        : 0.1048E-01 eV
+
+  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.476 s           4.484 s
+  | Charge density update                      :        0.996 s           0.992 s
+  | Density mixing & preconditioning           :        0.060 s           0.059 s
+  | Hartree multipole update                   :        0.004 s           0.001 s
+  | Hartree multipole summation                :        0.392 s           0.394 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.336 s           2.342 s
+  | Total energy evaluation                    :        0.004 s           0.004 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    4
+
+  Date     :  20130211, Time     :  174612.420
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.027 s, elapsed       11.273 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   1.136868E-13
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.162841E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.642 s, elapsed        6.176 s
+  | RMS charge density error from multipole expansion :   0.191742E-01
+  | Average real-space part of the electrostatic potential :      0.23772572 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.680 s, elapsed       10.874 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49009432E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09361383 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.78007087 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31354296 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58498043 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.72422125 Ha     -267915.78746552 eV
+  | XC energy correction          :        -615.48073678 Ha      -16748.08298090 eV
+  | XC potential correction       :         815.21223716 Ha       22183.05363457 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.04676694 Ha          -1.27259331 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681147 Ha     -458877.46306837 eV
+  | Total energy, T -> 0          :      -16863.43681147 Ha     -458877.46306837 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681147 Ha     -458877.46306837 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.00941860 Ha      467029.24846678 eV
+  | Electrostatic energy          :      -33410.96549329 Ha     -909158.62855424 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07398345 Ha           2.01319207 eV
+  | Sum of eigenvalues per atom                           :      -33489.47343319 eV
+  | Total energy (T->0) per atom                          :      -57359.68288355 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288355 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.3178E-02
+  | Change of sum of eigenvalues  : -.5433E+01 eV
+  | Change of total energy        : 0.2688E-02 eV
+
+  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.484 s           4.494 s
+  | Charge density update                      :        0.996 s           0.995 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.396 s           0.394 s
+  | Integration                                :        0.688 s           0.688 s
+  | Solution of K.-S. eqns.                    :        2.348 s           2.353 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    5
+
+  Date     :  20130211, Time     :  174616.915
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.033 s, elapsed       11.328 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.169951E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.642 s, elapsed        6.178 s
+  | RMS charge density error from multipole expansion :   0.191588E-01
+  | Average real-space part of the electrostatic potential :      0.23762104 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.679 s, elapsed       10.870 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49090664E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09340475 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77981126 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31359350 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58522445 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.69810698 Ha     -267915.07686003 eV
+  | XC energy correction          :        -615.48188583 Ha      -16748.11424803 eV
+  | XC potential correction       :         815.21376734 Ha       22183.09527276 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.07326605 Ha          -1.99367070 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681518 Ha     -458877.46316921 eV
+  | Total energy, T -> 0          :      -16863.43681518 Ha     -458877.46316921 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681518 Ha     -458877.46316921 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03662991 Ha      467029.98892406 eV
+  | Electrostatic energy          :      -33410.99155926 Ha     -909159.33784524 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07393912 Ha           2.01198590 eV
+  | Sum of eigenvalues per atom                           :      -33489.38460750 eV
+  | Total energy (T->0) per atom                          :      -57359.68289615 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68289615 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.4957E-03
+  | Change of sum of eigenvalues  : 0.7106E+00 eV
+  | Change of total energy        : -.1008E-03 eV
+
+  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.472 s           4.487 s
+  | Charge density update                      :        0.996 s           1.000 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.396 s           0.394 s
+  | Integration                                :        0.688 s           0.688 s
+  | Solution of K.-S. eqns.                    :        2.336 s           2.341 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    6
+
+  Date     :  20130211, Time     :  174621.405
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.037 s, elapsed       11.290 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.175530E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.643 s, elapsed        6.165 s
+  | RMS charge density error from multipole expansion :   0.191770E-01
+  | Average real-space part of the electrostatic potential :      0.23746480 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.677 s, elapsed       10.870 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49028059E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09335262 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77981972 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353290 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504158 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70849256 Ha     -267915.35946604 eV
+  | XC energy correction          :        -615.48115456 Ha      -16748.09434912 eV
+  | XC potential correction       :         815.21280213 Ha       22183.06900815 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06264302 Ha          -1.70460320 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681166 Ha     -458877.46307343 eV
+  | Total energy, T -> 0          :      -16863.43681166 Ha     -458877.46307343 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681166 Ha     -458877.46307343 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03624945 Ha      467029.97857124 eV
+  | Electrostatic energy          :      -33410.99190655 Ha     -909159.34729555 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07402098 Ha           2.01421343 eV
+  | Sum of eigenvalues per atom                           :      -33489.41993326 eV
+  | Total energy (T->0) per atom                          :      -57359.68288418 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288418 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.2396E-03
+  | Change of sum of eigenvalues  : -.2826E+00 eV
+  | Change of total energy        : 0.9578E-04 eV
+
+  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.464 s           4.475 s
+  | Charge density update                      :        0.996 s           0.996 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.392 s           0.393 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.328 s           2.333 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    7
+
+  Date     :  20130211, Time     :  174625.881
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.021 s, elapsed       11.258 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   1.136868E-13
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.176822E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.645 s, elapsed        6.203 s
+  | RMS charge density error from multipole expansion :   0.191765E-01
+  | Average real-space part of the electrostatic potential :      0.23742005 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.672 s, elapsed       10.878 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49057338E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334811 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77981259 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353553 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504528 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70800363 Ha     -267915.34616158 eV
+  | XC energy correction          :        -615.48112920 Ha      -16748.09365908 eV
+  | XC potential correction       :         815.21276951 Ha       22183.06812042 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06312487 Ha          -1.71771520 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681185 Ha     -458877.46307867 eV
+  | Total energy, T -> 0          :      -16863.43681185 Ha     -458877.46307867 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681185 Ha     -458877.46307867 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03667269 Ha      467029.99008823 eV
+  | Electrostatic energy          :      -33410.99235534 Ha     -909159.35950781 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401900 Ha           2.01415938 eV
+  | Sum of eigenvalues per atom                           :      -33489.41827020 eV
+  | Total energy (T->0) per atom                          :      -57359.68288483 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288483 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1478E-04
+  | Change of sum of eigenvalues  : 0.1330E-01 eV
+  | Change of total energy        : -.5238E-05 eV
+
+  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.472 s           4.484 s
+  | Charge density update                      :        0.992 s           0.992 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.396 s           0.395 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.336 s           2.344 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    8
+
+  Date     :  20130211, Time     :  174630.367
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.021 s, elapsed       11.290 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177521E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.644 s, elapsed        6.172 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739371 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.677 s, elapsed       10.870 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49001502E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334949 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980981 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353968 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504124 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70813674 Ha     -267915.34978364 eV
+  | XC energy correction          :        -615.48109542 Ha      -16748.09274000 eV
+  | XC potential correction       :         815.21272527 Ha       22183.06691665 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06298131 Ha          -1.71380875 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681186 Ha     -458877.46307896 eV
+  | Total energy, T -> 0          :      -16863.43681186 Ha     -458877.46307896 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681186 Ha     -458877.46307896 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03663899 Ha      467029.98917113 eV
+  | Electrostatic energy          :      -33410.99235543 Ha     -909159.35951009 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401933 Ha           2.01416836 eV
+  | Sum of eigenvalues per atom                           :      -33489.41872296 eV
+  | Total energy (T->0) per atom                          :      -57359.68288487 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288487 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.4178E-05
+  | Change of sum of eigenvalues  : -.3622E-02 eV
+  | Change of total energy        : -.2902E-06 eV
+
+  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.476 s           4.487 s
+  | Charge density update                      :        0.996 s           0.995 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.396 s           0.394 s
+  | Integration                                :        0.688 s           0.688 s
+  | Solution of K.-S. eqns.                    :        2.340 s           2.347 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #    9
+
+  Date     :  20130211, Time     :  174634.856
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.016 s, elapsed       11.268 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177582E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.641 s, elapsed        6.140 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739274 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.680 s, elapsed       10.872 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49006887E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334846 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980873 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353973 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504145 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70809513 Ha     -267915.34865134 eV
+  | XC energy correction          :        -615.48109482 Ha      -16748.09272370 eV
+  | XC potential correction       :         815.21272452 Ha       22183.06689620 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06302278 Ha          -1.71493720 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681187 Ha     -458877.46307925 eV
+  | Total energy, T -> 0          :      -16863.43681187 Ha     -458877.46307925 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681187 Ha     -458877.46307925 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03665957 Ha      467029.98973108 eV
+  | Electrostatic energy          :      -33410.99237661 Ha     -909159.36008663 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401937 Ha           2.01416949 eV
+  | Sum of eigenvalues per atom                           :      -33489.41858142 eV
+  | Total energy (T->0) per atom                          :      -57359.68288491 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288491 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1376E-05
+  | Change of sum of eigenvalues  : 0.1132E-02 eV
+  | Change of total energy        : -.2977E-06 eV
+
+  End self-consistency iteration #     9       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.456 s           4.469 s
+  | Charge density update                      :        0.992 s           0.995 s
+  | Density mixing & preconditioning           :        0.060 s           0.057 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.392 s           0.392 s
+  | Integration                                :        0.688 s           0.688 s
+  | Solution of K.-S. eqns.                    :        2.324 s           2.331 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   10
+
+  Date     :  20130211, Time     :  174639.328
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.036 s, elapsed       11.291 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177592E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.644 s, elapsed        6.183 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739333 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.680 s, elapsed       10.880 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49011887E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334760 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980810 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353950 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504168 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70807518 Ha     -267915.34810843 eV
+  | XC energy correction          :        -615.48109512 Ha      -16748.09273182 eV
+  | XC potential correction       :         815.21272492 Ha       22183.06690705 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06304284 Ha          -1.71548294 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681187 Ha     -458877.46307936 eV
+  | Total energy, T -> 0          :      -16863.43681187 Ha     -458877.46307936 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681187 Ha     -458877.46307936 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03666473 Ha      467029.98987157 eV
+  | Electrostatic energy          :      -33410.99238148 Ha     -909159.36021910 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401947 Ha           2.01417224 eV
+  | Sum of eigenvalues per atom                           :      -33489.41851355 eV
+  | Total energy (T->0) per atom                          :      -57359.68288492 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288492 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.4403E-06
+  | Change of sum of eigenvalues  : 0.5429E-03 eV
+  | Change of total energy        : -.1004E-06 eV
+
+  End self-consistency iteration #    10       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.464 s           4.475 s
+  | Charge density update                      :        0.996 s           0.995 s
+  | Density mixing & preconditioning           :        0.060 s           0.059 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        0.396 s           0.394 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.324 s           2.331 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   11
+
+  Date     :  20130211, Time     :  174643.804
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.022 s, elapsed       11.231 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177595E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.640 s, elapsed        6.154 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739337 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.670 s, elapsed       10.879 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49011794E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334756 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980801 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353955 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504176 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70806990 Ha     -267915.34796490 eV
+  | XC energy correction          :        -615.48109525 Ha      -16748.09273537 eV
+  | XC potential correction       :         815.21272509 Ha       22183.06691181 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06304816 Ha          -1.71562771 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681187 Ha     -458877.46307938 eV
+  | Total energy, T -> 0          :      -16863.43681187 Ha     -458877.46307938 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681187 Ha     -458877.46307938 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03666709 Ha      467029.98993580 eV
+  | Electrostatic energy          :      -33410.99238371 Ha     -909159.36027981 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401947 Ha           2.01417227 eV
+  | Sum of eigenvalues per atom                           :      -33489.41849561 eV
+  | Total energy (T->0) per atom                          :      -57359.68288492 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288492 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1225E-06
+  | Change of sum of eigenvalues  : 0.1435E-03 eV
+  | Change of total energy        : -.2950E-07 eV
+
+  End self-consistency iteration #    11       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.472 s           4.485 s
+  | Charge density update                      :        0.988 s           0.989 s
+  | Density mixing & preconditioning           :        0.056 s           0.059 s
+  | Hartree multipole update                   :        0.004 s           0.001 s
+  | Hartree multipole summation                :        0.392 s           0.393 s
+  | Integration                                :        0.688 s           0.689 s
+  | Solution of K.-S. eqns.                    :        2.344 s           2.349 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   12
+
+  Date     :  20130211, Time     :  174648.292
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.036 s, elapsed       11.286 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177594E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work        5.643 s, elapsed        6.176 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739344 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.672 s, elapsed       10.868 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49011801E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334752 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980797 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353955 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504178 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70806909 Ha     -267915.34794264 eV
+  | XC energy correction          :        -615.48109529 Ha      -16748.09273646 eV
+  | XC potential correction       :         815.21272515 Ha       22183.06691324 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06304899 Ha          -1.71565031 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681188 Ha     -458877.46307939 eV
+  | Total energy, T -> 0          :      -16863.43681188 Ha     -458877.46307939 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681188 Ha     -458877.46307939 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03666715 Ha      467029.98993751 eV
+  | Electrostatic energy          :      -33410.99238374 Ha     -909159.36028044 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401948 Ha           2.01417246 eV
+  | Sum of eigenvalues per atom                           :      -33489.41849283 eV
+  | Total energy (T->0) per atom                          :      -57359.68288492 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288492 eV
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1553E-07
+  | Change of sum of eigenvalues  : 0.2226E-04 eV
+  | Change of total energy        : -.2376E-08 eV
+
+  Preliminary charge convergence reached. Turning off preconditioner.
+
+  Electronic self-consistency reached - switching on the force computation.
+
+  End self-consistency iteration #    12       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        4.468 s           4.477 s
+  | Charge density & force component update    :        0.996 s           0.995 s
+  | Density mixing                             :        0.060 s           0.059 s
+  | Hartree multipole update                   :        0.004 s           0.001 s
+  | Hartree multipole summation                :        0.396 s           0.395 s
+  | Integration                                :        0.688 s           0.688 s
+  | Solution of K.-S. eqns.                    :        2.328 s           2.334 s
+  | Total energy evaluation                    :        0.004 s           0.003 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   13
+
+  Date     :  20130211, Time     :  174652.769
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.029 s, elapsed       11.273 s
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177594E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work       16.855 s, elapsed       17.272 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739344 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.710 s, elapsed       10.950 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49011815E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334751 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980797 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353954 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504178 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70806903 Ha     -267915.34794109 eV
+  | XC energy correction          :        -615.48109530 Ha      -16748.09273671 eV
+  | XC potential correction       :         815.21272516 Ha       22183.06691356 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06304905 Ha          -1.71565193 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681188 Ha     -458877.46307939 eV
+  | Total energy, T -> 0          :      -16863.43681188 Ha     -458877.46307939 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681188 Ha     -458877.46307939 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03666719 Ha      467029.98993852 eV
+  | Electrostatic energy          :      -33410.99238376 Ha     -909159.36028120 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401948 Ha           2.01417245 eV
+  | Sum of eigenvalues per atom                           :      -33489.41849264 eV
+  | Total energy (T->0) per atom                          :      -57359.68288492 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288492 eV
+
+  atomic forces [eV/Ang]:
+  -----------------------
+  atom #    1
+   Hellmann-Feynman + Multipole  : -.347797E+00 0.159256E-09 0.211768E-09
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   1)            : -.347797E+00 0.159256E-09 0.211768E-09
+  atom #    2
+   Hellmann-Feynman + Multipole  : -.317470E+00 -.212231E-07 -.207228E-07
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   2)            : -.317470E+00 -.212231E-07 -.207228E-07
+  atom #    3
+   Hellmann-Feynman + Multipole  : 0.310899E-01 -.398996E-10 -.210063E-07
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   3)            : 0.310899E-01 -.398996E-10 -.210063E-07
+  atom #    4
+   Hellmann-Feynman + Multipole  : 0.310900E-01 -.203874E-07 0.290503E-09
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   4)            : 0.310900E-01 -.203874E-07 0.290503E-09
+  atom #    5
+   Hellmann-Feynman + Multipole  : 0.151668E+00 0.489153E-01 0.489153E-01
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   5)            : 0.151668E+00 0.489153E-01 0.489153E-01
+  atom #    6
+   Hellmann-Feynman + Multipole  : 0.151668E+00 -.489153E-01 -.489153E-01
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   6)            : 0.151668E+00 -.489153E-01 -.489153E-01
+  atom #    7
+   Hellmann-Feynman + Multipole  : 0.149888E+00 -.476426E-01 0.476426E-01
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   7)            : 0.149888E+00 -.476426E-01 0.476426E-01
+  atom #    8
+   Hellmann-Feynman + Multipole  : 0.149888E+00 0.476426E-01 -.476426E-01
+   Pulay + GGA                   : 0.000000E+00 0.000000E+00 0.000000E+00
+   ----------------------------------------------------------------
+   Total forces(   8)            : 0.149888E+00 0.476426E-01 -.476426E-01
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.3585E-08
+  | Change of sum of eigenvalues  : 0.1544E-05 eV
+  | Change of total energy        : -.1980E-08 eV
+  | Change of forces              : 0.2041E+00 eV/A
+
+  End self-consistency iteration #    13       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :        5.116 s           5.131 s
+  | Charge density & force component update    :        0.996 s           0.996 s
+  | Density mixing                             :        0.004 s           0.001 s
+  | Hartree multipole update                   :        0.004 s           0.001 s
+  | Hartree multipole summation                :        1.088 s           1.092 s
+  | Integration                                :        0.692 s           0.693 s
+  | Solution of K.-S. eqns.                    :        2.332 s           2.340 s
+  | Total energy evaluation                    :        0.004 s           0.006 s
+------------------------------------------------------------
+
+------------------------------------------------------------
+          Begin self-consistency iteration #   14
+
+  Date     :  20130211, Time     :  174657.903
+------------------------------------------------------------
+  Evaluating new KS density using the density matrix
+  Evaluating density matrix
+  Time summed over all CPUs for getting density from density matrix: real work       11.037 s, elapsed       11.272 s
+  Evaluating the Pulay forces using the density matrix.
+  Evaluating density matrix
+  Evaluating density matrix
+  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
+  Pulay mixing of updated and previous charge densities.
+
+  Evaluating partitioned Hartree potential by multipole expansion.
+  | Analytical far-field extrapolation by fixed multipoles:
+  | Hartree multipole sum: apparent total charge =   0.177594E-01
+  Summing up the Hartree potential.
+  Time summed over all CPUs for potential: real work       16.841 s, elapsed       17.277 s
+  | RMS charge density error from multipole expansion :   0.191766E-01
+  | Average real-space part of the electrostatic potential :      0.23739345 eV
+
+  Integrating Hamiltonian matrix: batch-based integration.
+  Time summed over all CPUs for integration: real work       10.686 s, elapsed       10.903 s
+
+  Updating Kohn-Sham eigenvalues, eigenvectors, occupation numbers, and Fermi level.
+  Solving generalized eigenproblem
+  Determining occupation numbers for Kohn-Sham eigenstates.
+  | Chemical potential (Fermi level) in eV                 : -.49011826E+01
+  | Error in electron count due to remaining E_F inaccuracy: -.41509907E-09
+  | Maximum occupation number of highest empty state:  0.00E+00
+
+  Highest occupied state (VBM) at     -5.09334752 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980797 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353955 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504178 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Total energy components:
+  | Sum of eigenvalues            :       -9845.70806904 Ha     -267915.34794145 eV
+  | XC energy correction          :        -615.48109530 Ha      -16748.09273682 eV
+  | XC potential correction       :         815.21272516 Ha       22183.06691370 eV
+  | Free-atom electrostatic energy:       -7217.39732365 Ha     -196395.37366321 eV
+  | Hartree energy correction     :          -0.06304904 Ha          -1.71565161 eV
+  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
+  | ---------------------------
+  | Total energy                  :      -16863.43681188 Ha     -458877.46307939 eV
+  | Total energy, T -> 0          :      -16863.43681188 Ha     -458877.46307939 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :      -16863.43681188 Ha     -458877.46307939 eV
+
+  Derived energy quantities:
+  | Kinetic energy                :       17163.03666720 Ha      467029.98993883 eV
+  | Electrostatic energy          :      -33410.99238377 Ha     -909159.36028139 eV
+  | Energy correction for multipole
+  | error in Hartree potential    :           0.07401948 Ha           2.01417245 eV
+  | Sum of eigenvalues per atom                           :      -33489.41849268 eV
+  | Total energy (T->0) per atom                          :      -57359.68288492 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy per atom                       :      -57359.68288492 eV
+
+  atomic forces [eV/Ang]:
+  -----------------------
+  atom #    1
+   Hellmann-Feynman + Multipole  : -.347796E+00 0.146009E-09 0.142130E-09
+   Pulay + GGA                   : 0.213530E+00 -.195865E-06 0.397061E-07
+   ----------------------------------------------------------------
+   Total forces(   1)            : -.134266E+00 -.195719E-06 0.398482E-07
+  atom #    2
+   Hellmann-Feynman + Multipole  : -.317470E+00 -.212319E-07 -.207289E-07
+   Pulay + GGA                   : 0.301311E+00 0.968801E-07 0.138808E-06
+   ----------------------------------------------------------------
+   Total forces(   2)            : -.161586E-01 0.756482E-07 0.118079E-06
+  atom #    3
+   Hellmann-Feynman + Multipole  : 0.310897E-01 -.874792E-10 -.210081E-07
+   Pulay + GGA                   : -.232714E-01 0.910107E-07 -.777753E-07
+   ----------------------------------------------------------------
+   Total forces(   3)            : 0.781835E-02 0.909232E-07 -.987835E-07
+  atom #    4
+   Hellmann-Feynman + Multipole  : 0.310898E-01 -.203723E-07 0.307744E-09
+   Pulay + GGA                   : -.232715E-01 -.297913E-07 -.459730E-07
+   ----------------------------------------------------------------
+   Total forces(   4)            : 0.781831E-02 -.501635E-07 -.456653E-07
+  atom #    5
+   Hellmann-Feynman + Multipole  : 0.151668E+00 0.489155E-01 0.489155E-01
+   Pulay + GGA                   : -.117912E+00 -.214048E-01 -.214049E-01
+   ----------------------------------------------------------------
+   Total forces(   5)            : 0.337554E-01 0.275106E-01 0.275106E-01
+  atom #    6
+   Hellmann-Feynman + Multipole  : 0.151668E+00 -.489155E-01 -.489155E-01
+   Pulay + GGA                   : -.117912E+00 0.214047E-01 0.214049E-01
+   ----------------------------------------------------------------
+   Total forces(   6)            : 0.337555E-01 -.275107E-01 -.275105E-01
+  atom #    7
+   Hellmann-Feynman + Multipole  : 0.149888E+00 -.476427E-01 0.476427E-01
+   Pulay + GGA                   : -.116248E+00 0.205574E-01 -.205574E-01
+   ----------------------------------------------------------------
+   Total forces(   7)            : 0.336400E-01 -.270853E-01 0.270853E-01
+  atom #    8
+   Hellmann-Feynman + Multipole  : 0.149888E+00 0.476427E-01 -.476427E-01
+   Pulay + GGA                   : -.116248E+00 -.205575E-01 0.205575E-01
+   ----------------------------------------------------------------
+   Total forces(   8)            : 0.336398E-01 0.270853E-01 -.270852E-01
+
+  Self-consistency convergence accuracy:
+  | Change of charge density      : 0.1579E-08
+  | Change of sum of eigenvalues  : -.3606E-06 eV
+  | Change of total energy        : 0.5940E-09 eV
+  | Change of forces              : 0.2586E-06 eV/A
+
+  Writing Kohn-Sham eigenvalues.
+  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
+      1       2.00000        -407.296348       -11083.09752
+      2       2.00000        -407.296348       -11083.09752
+      3       2.00000        -407.296234       -11083.09444
+      4       2.00000        -407.296232       -11083.09439
+      5       2.00000        -407.296232       -11083.09436
+      6       2.00000        -407.296232       -11083.09436
+      7       2.00000        -407.296117       -11083.09126
+      8       2.00000        -407.296117       -11083.09126
+      9       2.00000         -50.441520        -1372.58359
+     10       2.00000         -50.441520        -1372.58359
+     11       2.00000         -50.441384        -1372.57989
+     12       2.00000         -50.441382        -1372.57983
+     13       2.00000         -50.441381        -1372.57981
+     14       2.00000         -50.441381        -1372.57981
+     15       2.00000         -50.441243        -1372.57607
+     16       2.00000         -50.441243        -1372.57607
+     17       2.00000         -44.122194        -1200.62599
+     18       2.00000         -44.122194        -1200.62599
+     19       2.00000         -44.122193        -1200.62596
+     20       2.00000         -44.122193        -1200.62596
+     21       2.00000         -44.122190        -1200.62587
+     22       2.00000         -44.122190        -1200.62587
+     23       2.00000         -44.122069        -1200.62258
+     24       2.00000         -44.122060        -1200.62235
+     25       2.00000         -44.122059        -1200.62232
+     26       2.00000         -44.122057        -1200.62225
+     27       2.00000         -44.122056        -1200.62224
+     28       2.00000         -44.122056        -1200.62224
+     29       2.00000         -44.122056        -1200.62223
+     30       2.00000         -44.122056        -1200.62223
+     31       2.00000         -44.122056        -1200.62222
+     32       2.00000         -44.122056        -1200.62222
+     33       2.00000         -44.122053        -1200.62216
+     34       2.00000         -44.122049        -1200.62205
+     35       2.00000         -44.121924        -1200.61864
+     36       2.00000         -44.121924        -1200.61864
+     37       2.00000         -44.121921        -1200.61855
+     38       2.00000         -44.121921        -1200.61855
+     39       2.00000         -44.121920        -1200.61853
+     40       2.00000         -44.121920        -1200.61852
+     41       2.00000          -6.177768         -168.10562
+     42       2.00000          -6.177753         -168.10522
+     43       2.00000          -6.177609         -168.10130
+     44       2.00000          -6.177607         -168.10124
+     45       2.00000          -6.177606         -168.10121
+     46       2.00000          -6.177606         -168.10121
+     47       2.00000          -6.177460         -168.09725
+     48       2.00000          -6.177446         -168.09687
+     49       2.00000          -4.253057         -115.73157
+     50       2.00000          -4.253035         -115.73096
+     51       2.00000          -4.253025         -115.73070
+     52       2.00000          -4.253008         -115.73022
+     53       2.00000          -4.253002         -115.73007
+     54       2.00000          -4.252956         -115.72883
+     55       2.00000          -4.252900         -115.72730
+     56       2.00000          -4.252872         -115.72655
+     57       2.00000          -4.252864         -115.72631
+     58       2.00000          -4.252687         -115.72150
+     59       2.00000          -4.252687         -115.72150
+     60       2.00000          -4.252685         -115.72146
+     61       2.00000          -4.252685         -115.72145
+     62       2.00000          -4.252685         -115.72144
+     63       2.00000          -4.252681         -115.72132
+     64       2.00000          -4.252500         -115.71641
+     65       2.00000          -4.252498         -115.71636
+     66       2.00000          -4.252467         -115.71551
+     67       2.00000          -4.252416         -115.71412
+     68       2.00000          -4.252369         -115.71284
+     69       2.00000          -4.252368         -115.71283
+     70       2.00000          -4.252345         -115.71220
+     71       2.00000          -4.252345         -115.71219
+     72       2.00000          -4.252320         -115.71150
+     73       2.00000          -1.108997          -30.17733
+     74       2.00000          -1.108872          -30.17394
+     75       2.00000          -1.108863          -30.17368
+     76       2.00000          -1.108855          -30.17347
+     77       2.00000          -1.108843          -30.17316
+     78       2.00000          -1.108718          -30.16976
+     79       2.00000          -1.107436          -30.13487
+     80       2.00000          -1.107423          -30.13450
+     81       2.00000          -1.107377          -30.13327
+     82       2.00000          -1.105882          -30.09259
+     83       2.00000          -1.105875          -30.09239
+     84       2.00000          -1.105245          -30.07525
+     85       2.00000          -1.105236          -30.07501
+     86       2.00000          -1.105210          -30.07429
+     87       2.00000          -1.105207          -30.07422
+     88       2.00000          -1.105191          -30.07378
+     89       2.00000          -1.105159          -30.07290
+     90       2.00000          -1.100800          -29.95429
+     91       2.00000          -1.100760          -29.95321
+     92       2.00000          -1.100722          -29.95218
+     93       2.00000          -1.100721          -29.95214
+     94       2.00000          -1.100682          -29.95107
+     95       2.00000          -1.100643          -29.95002
+     96       2.00000          -1.098249          -29.88487
+     97       2.00000          -1.098244          -29.88473
+     98       2.00000          -1.098209          -29.88380
+     99       2.00000          -1.098208          -29.88377
+    100       2.00000          -1.098171          -29.88277
+    101       2.00000          -1.098161          -29.88247
+    102       2.00000          -1.096583          -29.83955
+    103       2.00000          -1.096571          -29.83921
+    104       2.00000          -1.096567          -29.83911
+    105       2.00000          -1.095859          -29.81984
+    106       2.00000          -1.095858          -29.81982
+    107       2.00000          -1.094160          -29.77362
+    108       2.00000          -1.094123          -29.77261
+    109       2.00000          -1.094111          -29.77227
+    110       2.00000          -1.094109          -29.77223
+    111       2.00000          -1.094097          -29.77189
+    112       2.00000          -1.094059          -29.77087
+    113       2.00000          -0.678698          -18.46831
+    114       2.00000          -0.526904          -14.33779
+    115       2.00000          -0.526567          -14.32862
+    116       2.00000          -0.526228          -14.31940
+    117       2.00000          -0.526228          -14.31940
+    118       2.00000          -0.525892          -14.31026
+    119       2.00000          -0.525552          -14.30099
+    120       2.00000          -0.309584           -8.42421
+    121       2.00000          -0.309354           -8.41796
+    122       2.00000          -0.309312           -8.41682
+    123       2.00000          -0.309310           -8.41676
+    124       2.00000          -0.309272           -8.41571
+    125       2.00000          -0.309040           -8.40941
+    126       2.00000          -0.188105           -5.11860
+    127       2.00000          -0.187644           -5.10604
+    128       2.00000          -0.187177           -5.09335
+    129       0.00000          -0.165677           -4.50831
+    130       0.00000          -0.163349           -4.44495
+    131       0.00000          -0.163153           -4.43963
+    132       0.00000          -0.162831           -4.43086
+    133       0.00000          -0.162829           -4.43081
+    134       0.00000          -0.162500           -4.42186
+    135       0.00000          -0.162315           -4.41682
+    136       0.00000          -0.091958           -2.50232
+    137       0.00000          -0.091606           -2.49273
+    138       0.00000          -0.091255           -2.48318
+    139       0.00000           0.094835            2.58060
+    140       0.00000           0.189837            5.16573
+    141       0.00000           0.190387            5.18071
+    142       0.00000           0.190455            5.18254
+    143       0.00000           0.190478            5.18318
+    144       0.00000           0.190574            5.18579
+    145       0.00000           0.191133            5.20099
+    146       0.00000           0.203437            5.53581
+    147       0.00000           0.203469            5.53668
+    148       0.00000           0.295064            8.02910
+    149       0.00000           0.295676            8.04576
+    150       0.00000           0.295828            8.04988
+    151       0.00000           0.295835            8.05008
+    152       0.00000           0.295981            8.05405
+    153       0.00000           0.296584            8.07046
+    154       0.00000           0.325929            8.86899
+    155       0.00000           0.326765            8.89173
+    156       0.00000           0.326776            8.89203
+    157       0.00000           0.326786            8.89230
+    158       0.00000           0.326808            8.89291
+    159       0.00000           0.327642            8.91560
+    160       0.00000           0.427226           11.62542
+    161       0.00000           0.427778           11.64044
+    162       0.00000           0.428399           11.65733
+    163       0.00000           0.446128           12.13976
+    164       0.00000           0.446910           12.16104
+    165       0.00000           0.447006           12.16364
+    166       0.00000           0.447041           12.16460
+    167       0.00000           0.447105           12.16635
+    168       0.00000           0.447892           12.18777
+    169       0.00000           0.661385           17.99721
+    170       0.00000           0.661526           18.00103
+    171       0.00000           0.661653           18.00448
+    172       0.00000           0.661661           18.00470
+
+  Highest occupied state (VBM) at     -5.09334752 eV (relative to internal zero)
+  | Occupation number:      2.00000000
+  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
+
+  Lowest unoccupied state (CBM) at    -4.77980797 eV (relative to internal zero)
+  | Occupation number:      0.00000000
+  | K-point:     671 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+
+  Overall HOMO-LUMO gap:      0.31353955 eV between HOMO at k-point 1 and LUMO at k-point 671
+  | This appears to be an indirect band gap.
+  | Smallest direct gap :      0.58504178 eV for k_point 1 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
+  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
+  this system is most likely an insulator or a semiconductor.
+
+  Self-consistency cycle converged.
+
+  End self-consistency iteration #    14       :  max(cpu_time)    wall_clock(cpu1)
+  | Time for this iteration                    :       13.385 s          13.425 s
+  | Charge density & force component update    :        9.253 s           9.281 s
+  | Density mixing                             :        0.004 s           0.001 s
+  | Hartree multipole update                   :        0.004 s           0.002 s
+  | Hartree multipole summation                :        1.088 s           1.091 s
+  | Integration                                :        0.688 s           0.691 s
+  | Solution of K.-S. eqns.                    :        2.340 s           2.348 s
+  | Total energy evaluation                    :        0.008 s           0.008 s
+------------------------------------------------------------
+  Removing unitary transformations (pure translations, rotations) from forces on atoms.
+  Atomic forces before filtering:
+  | Net force on center of mass :  0.266540E-05 -.252242E-06 0.136166E-06 eV/A
+  Atomic forces after filtering:
+  | Net force on center of mass :  -.111504E-16 0.557519E-17 0.000000E+00 eV/A
+ 
+  Energy and forces in a compact form:
+  | Total energy uncorrected      :         -0.458877463079389E+06 eV
+  | Total energy corrected        :         -0.458877463079389E+06 eV  <-- only rely on this value for actual (periodic) metals
+  | Electronic free energy        :         -0.458877463079389E+06 eV
+  Total atomic forces (unitary forces cleaned) [eV/Ang]:
+  |   1         -0.134266343237209E+00         -0.164188527170631E-06          0.228275113947439E-07
+  |   2         -0.161589540319569E-01          0.107178475219568E-06          0.101058121253884E-06
+  |   3          0.781801932714572E-02          0.122453479816656E-06         -0.115804214326843E-06
+  |   4          0.781797486512413E-02         -0.186333030957863E-07         -0.626860242064588E-07
+  |   5          0.337550566706851E-01          0.275106652069469E-01          0.275105366016761E-01
+  |   6          0.337551190649444E-01         -0.275107030223293E-01         -0.275105566690073E-01
+  |   7          0.336396318653376E-01         -0.270853046657253E-01          0.270852925109348E-01
+  |   8          0.336394954759286E-01          0.270852956709829E-01         -0.270852178389977E-01
+ 
+  ------------------------------------ 
+  Start decomposition of the XC Energy 
+  ------------------------------------ 
+  Hartree-Fock part   :          0.000000000 Ha              0.000000000 eV
+  ------------------------------------ 
+  X Energy            :       -592.470256175 Ha         -16121.935945591 eV
+  C Energy GGA        :        -23.010839130 Ha           -626.156791230 eV
+  Total XC Energy     :       -615.481095305 Ha         -16748.092736820 eV
+  LDA X and C from self-consistent density 
+  X Energy LDA        :       -592.470256175 Ha         -16121.935945591 eV
+  C Energy LDA        :        -23.010839130 Ha           -626.156791230 eV
+  ------------------------------------ 
+  End decomposition of the XC Energy 
+  ------------------------------------ 
+
+------------------------------------------------------------------------------
+  Final output of selected total energy values:
+
+  The following output summarizes some interesting total energy values
+  at the end of a run (AFTER all relaxation, molecular dynamics, etc.).
+
+  | Total energy of the DFT / Hartree-Fock s.c.f. calculation      :        -458877.463079389 eV
+  | Final zero-broadening corrected energy (caution - metals only) :        -458877.463079389 eV
+  | For reference only, the value of 1 Hartree used in FHI-aims is :             27.211384500 eV
+
+  Before relying on these values, please be sure to understand exactly which
+  total energy value is referred to by a given number. Different objects may
+  all carry the same name 'total energy'. Definitions:
+
+  Total energy of the DFT / Hartree-Fock s.c.f. calculation:
+  | Note that this energy does not include ANY quantities calculated after the
+  | s.c.f. cycle, in particular not ANY RPA, MP2, etc. many-body perturbation terms.
+
+  Final zero-broadening corrected energy:
+  | For metallic systems only, a broadening of the occupation numbers at the Fermi
+  | level can be extrapolated back to zero broadening by an electron-gas inspired
+  | formula. For all systems that are not real metals, this value can be
+  | meaningless and should be avoided.
+
+------------------------------------------------------------------------------
+
+------------------------------------------------------------
+          Leaving FHI-aims.
+          Date     :  20130211, Time     :  174711.343
+
+          Computational steps:
+          | Number of self-consistency cycles          :           14
+
+          Detailed time accounting                     :  max(cpu_time)    wall_clock(cpu1)
+          | Total time                                 :       79.321 s          79.645 s
+          | Preparation time                           :        0.120 s           0.117 s
+          | Grid partitioning                          :        0.092 s           0.091 s
+          | Preloading free-atom quantities on grid    :        0.008 s           0.005 s
+          | Free-atom superposition energy             :        0.044 s           0.042 s
+          | Total time for integrations                :       10.857 s          10.866 s
+          | Total time for solution of K.-S. equations :       38.014 s          38.115 s
+          | Total time for density & force components  :       22.173 s          22.207 s
+          | Total time for mixing & preconditioning    :        0.732 s           0.707 s
+          | Total time for Hartree multipole update    :        0.056 s           0.025 s
+          | Total time for Hartree multipole sum       :        6.900 s           6.903 s
+          | Total time for total energy evaluation     :        0.064 s           0.055 s
+          | Total time for scaled ZORA corrections     :        0.000 s           0.000 s
+
+          Have a nice day.
+------------------------------------------------------------
diff --git a/tests/data/temp.json b/tests/data/temp.json
new file mode 100644
index 0000000..e69de29
diff --git a/tests/data/vasp/vasprun.xml b/tests/data/vasp/vasprun.xml
new file mode 100644
index 0000000..1127366
--- /dev/null
+++ b/tests/data/vasp/vasprun.xml
@@ -0,0 +1,13306 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<modeling>
+ <generator>
+  <i name="program" type="string">vasp </i>
+  <i name="version" type="string">5.4.4.18Apr17-6-g9f103f2a35  </i>
+  <i name="subversion" type="string">(build Oct 11 2019 00:52:55) complex            parallel </i>
+  <i name="platform" type="string">LinuxGNU </i>
+  <i name="date" type="string">2020 07 22 </i>
+  <i name="time" type="string">22:16:59 </i>
+ </generator>
+ <incar>
+  <i type="int" name="ISTART">     0</i>
+  <i type="string" name="PREC">med</i>
+  <i type="string" name="ALGO"> FAST</i>
+  <i type="int" name="NSIM">     4</i>
+  <i type="int" name="ISPIN">     2</i>
+  <i type="int" name="ICHARG">     1</i>
+  <i type="int" name="IBRION">     2</i>
+  <i type="int" name="NSW">   100</i>
+  <i type="int" name="ISIF">     3</i>
+  <v name="MAGMOM">      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      5.00000000      5.00000000      5.00000000      5.00000000      5.00000000      5.00000000      5.00000000      5.00000000      7.00000000      7.00000000</v>
+  <i type="logical" name="LPLANE"> T  </i>
+  <i type="int" name="ISMEAR">     0</i>
+  <i name="SIGMA">      0.20000000</i>
+  <i type="logical" name="LSCALU"> F  </i>
+  <v type="int" name="KPOINT_BSE">    -1     0     0     0</v>
+ </incar>
+ <structure name="primitive_cell" >
+  <crystal>
+   <varray name="basis" >
+    <v>       5.07435400       0.00000000       0.00000000 </v>
+    <v>       0.00000000       5.07435400       0.00000000 </v>
+    <v>       0.00000000       0.00000000       7.04355700 </v>
+   </varray>
+   <i name="volume">    181.36503180 </i>
+   <varray name="rec_basis" >
+    <v>       0.19706942       0.00000000       0.00000000 </v>
+    <v>       0.00000000       0.19706942       0.00000000 </v>
+    <v>       0.00000000       0.00000000       0.14197372 </v>
+   </varray>
+  </crystal>
+  <varray name="positions" >
+   <v>      -0.50000000       0.17442400       0.15819000 </v>
+   <v>      -0.50000000      -0.17442400       0.15819000 </v>
+   <v>       0.25862100      -0.50000000       0.13058500 </v>
+   <v>      -0.25862100      -0.50000000       0.13058500 </v>
+   <v>      -0.50000000       0.25862100      -0.13058500 </v>
+   <v>       0.24137900       0.00000000       0.36941500 </v>
+   <v>      -0.24137900       0.00000000       0.36941500 </v>
+   <v>       0.00000000       0.00000000       0.00000000 </v>
+   <v>      -0.50000000      -0.50000000      -0.50000000 </v>
+   <v>       0.00000000       0.32557600       0.34181000 </v>
+   <v>      -0.50000000      -0.25862100      -0.13058500 </v>
+   <v>       0.17442400      -0.50000000      -0.15819000 </v>
+   <v>      -0.17442400      -0.50000000      -0.15819000 </v>
+   <v>       0.32557600       0.00000000      -0.34181000 </v>
+   <v>      -0.32557600       0.00000000      -0.34181000 </v>
+   <v>       0.00000000      -0.32557600       0.34181000 </v>
+   <v>       0.00000000       0.24137900      -0.36941500 </v>
+   <v>       0.00000000      -0.24137900      -0.36941500 </v>
+  </varray>
+ </structure>
+ <varray name="primitive_index" >
+  <v type="int" >        1 </v>
+  <v type="int" >        2 </v>
+  <v type="int" >        9 </v>
+  <v type="int" >       10 </v>
+  <v type="int" >       15 </v>
+  <v type="int" >       11 </v>
+  <v type="int" >       12 </v>
+  <v type="int" >       17 </v>
+  <v type="int" >       18 </v>
+  <v type="int" >        3 </v>
+  <v type="int" >       16 </v>
+  <v type="int" >        7 </v>
+  <v type="int" >        8 </v>
+  <v type="int" >        5 </v>
+  <v type="int" >        6 </v>
+  <v type="int" >        4 </v>
+  <v type="int" >       13 </v>
+  <v type="int" >       14 </v>
+ </varray>
+ <kpoints>
+  <generation param="Gamma">
+   <v type="int" name="divisions">       8        8        6 </v>
+   <v name="usershift">      0.00000000       0.00000000       0.00000000 </v>
+   <v name="genvec1">      0.12500000       0.00000000       0.00000000 </v>
+   <v name="genvec2">      0.00000000       0.12500000       0.00000000 </v>
+   <v name="genvec3">      0.00000000       0.00000000       0.16666667 </v>
+   <v name="shift">      0.00000000       0.00000000       0.00000000 </v>
+  </generation>
+  <varray name="kpointlist" >
+   <v>       0.00000000       0.00000000       0.00000000 </v>
+   <v>       0.12500000       0.00000000       0.00000000 </v>
+   <v>       0.25000000       0.00000000       0.00000000 </v>
+   <v>       0.37500000       0.00000000       0.00000000 </v>
+   <v>       0.50000000       0.00000000       0.00000000 </v>
+   <v>       0.12500000       0.12500000       0.00000000 </v>
+   <v>       0.25000000       0.12500000       0.00000000 </v>
+   <v>       0.37500000       0.12500000       0.00000000 </v>
+   <v>       0.50000000       0.12500000       0.00000000 </v>
+   <v>       0.25000000       0.25000000       0.00000000 </v>
+   <v>       0.37500000       0.25000000       0.00000000 </v>
+   <v>       0.50000000       0.25000000       0.00000000 </v>
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+   <v>       0.50000000       0.37500000       0.00000000 </v>
+   <v>       0.50000000       0.50000000       0.00000000 </v>
+   <v>       0.00000000       0.00000000       0.16666667 </v>
+   <v>       0.12500000       0.00000000       0.16666667 </v>
+   <v>       0.25000000       0.00000000       0.16666667 </v>
+   <v>       0.37500000       0.00000000       0.16666667 </v>
+   <v>       0.50000000       0.00000000       0.16666667 </v>
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+   <v>       0.25000000       0.00000000       0.33333333 </v>
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+   <v>       0.50000000       0.37500000       0.50000000 </v>
+   <v>       0.50000000       0.50000000       0.50000000 </v>
+  </varray>
+  <varray name="weights" >
+   <v>       0.00260417 </v>
+   <v>       0.01041667 </v>
+   <v>       0.01041667 </v>
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+   <separator name="electronic spin" >
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+  <separator name="miscellaneous" >
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+ </parameters>
+ <atominfo>
+  <atoms>      18 </atoms>
+  <types>       3 </types>
+  <array name="atoms" >
+   <dimension dim="1">ion</dimension>
+   <field type="string">element</field>
+   <field type="int">atomtype</field>
+   <set>
+    <rc><c>B </c><c>   1</c></rc>
+    <rc><c>B </c><c>   1</c></rc>
+    <rc><c>B </c><c>   1</c></rc>
+    <rc><c>B </c><c>   1</c></rc>
+    <rc><c>B </c><c>   1</c></rc>
+    <rc><c>B </c><c>   1</c></rc>
+    <rc><c>B </c><c>   1</c></rc>
+    <rc><c>B </c><c>   1</c></rc>
+    <rc><c>Fe</c><c>   2</c></rc>
+    <rc><c>Fe</c><c>   2</c></rc>
+    <rc><c>Fe</c><c>   2</c></rc>
+    <rc><c>Fe</c><c>   2</c></rc>
+    <rc><c>Fe</c><c>   2</c></rc>
+    <rc><c>Fe</c><c>   2</c></rc>
+    <rc><c>Fe</c><c>   2</c></rc>
+    <rc><c>Fe</c><c>   2</c></rc>
+    <rc><c>Nd</c><c>   3</c></rc>
+    <rc><c>Nd</c><c>   3</c></rc>
+   </set>
+  </array>
+  <array name="atomtypes" >
+   <dimension dim="1">type</dimension>
+   <field type="int">atomspertype</field>
+   <field type="string">element</field>
+   <field>mass</field>
+   <field>valence</field>
+   <field type="string">pseudopotential</field>
+   <set>
+    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>
+    <rc><c>   8</c><c>Fe</c><c>     55.84700000</c><c>      8.00000000</c><c>  PAW_PBE Fe 06Sep2000                  </c></rc>
+    <rc><c>   2</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>
+   </set>
+  </array>
+ </atominfo>
+ <structure name="initialpos" >
+  <crystal>
+   <varray name="basis" >
+    <v>       5.07435400       0.00000000       0.00000000 </v>
+    <v>       0.00000000       5.07435400       0.00000000 </v>
+    <v>       0.00000000       0.00000000       7.04355700 </v>
+   </varray>
+   <i name="volume">    181.36503180 </i>
+   <varray name="rec_basis" >
+    <v>       0.19706942       0.00000000       0.00000000 </v>
+    <v>       0.00000000       0.19706942       0.00000000 </v>
+    <v>       0.00000000       0.00000000       0.14197372 </v>
+   </varray>
+  </crystal>
+  <varray name="positions" >
+   <v>       0.50000000       0.17442400       0.15819000 </v>
+   <v>       0.50000000       0.82557600       0.15819000 </v>
+   <v>       0.00000000       0.32557600       0.34181000 </v>
+   <v>       0.00000000       0.67442400       0.34181000 </v>
+   <v>       0.32557600       0.00000000       0.65819000 </v>
+   <v>       0.67442400       0.00000000       0.65819000 </v>
+   <v>       0.17442400       0.50000000       0.84181000 </v>
+   <v>       0.82557600       0.50000000       0.84181000 </v>
+   <v>       0.25862100       0.50000000       0.13058500 </v>
+   <v>       0.74137900       0.50000000       0.13058500 </v>
+   <v>       0.24137900       0.00000000       0.36941500 </v>
+   <v>       0.75862100       0.00000000       0.36941500 </v>
+   <v>       0.00000000       0.24137900       0.63058500 </v>
+   <v>       0.00000000       0.75862100       0.63058500 </v>
+   <v>       0.50000000       0.25862100       0.86941500 </v>
+   <v>       0.50000000       0.74137900       0.86941500 </v>
+   <v>       0.00000000       0.00000000       0.00000000 </v>
+   <v>       0.50000000       0.50000000       0.50000000 </v>
+  </varray>
+ </structure>
+ <calculation>
+  <scstep>
+   <time name="dav">   90.61   90.62</time>
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+  </scstep>
+  <scstep>
+   <time name="diag">   12.08   12.08</time>
+   <time name="diis">   30.58   30.58</time>
+   <time name="orth">    4.28    4.28</time>
+   <time name="total">   47.21   47.22</time>
+   <energy>
+    <i name="alphaZ">    826.67838624 </i>
+    <i name="ewald">  -7222.21882733 </i>
+    <i name="hartreedc">  -1104.81579188 </i>
+    <i name="XCdc">    142.44963587 </i>
+    <i name="pawpsdc">  10072.22764913 </i>
+    <i name="pawaedc"> -10083.88451462 </i>
+    <i name="eentropy">     -0.28838014 </i>
+    <i name="bandstr">     42.42886098 </i>
+    <i name="atom">   7191.90950758 </i>
+    <i name="e_fr_energy">   -135.51347419 </i>
+    <i name="e_wo_entrp">   -135.22509404 </i>
+    <i name="e_0_energy">   -135.36928411 </i>
+   </energy>
+  </scstep>
+  <structure>
+   <crystal>
+    <varray name="basis" >
+     <v>       5.07143408       0.00000000       0.00000000 </v>
+     <v>       0.00000000       5.07143408       0.00000000 </v>
+     <v>       0.00000000       0.00000000       7.04060392 </v>
+    </varray>
+    <i name="volume">    181.08041557 </i>
+    <varray name="rec_basis" >
+     <v>       0.19718288       0.00000000       0.00000000 </v>
+     <v>       0.00000000       0.19718288       0.00000000 </v>
+     <v>       0.00000000      -0.00000000       0.14203327 </v>
+    </varray>
+   </crystal>
+   <varray name="positions" >
+    <v>       0.50000000       0.17454406       0.15814774 </v>
+    <v>       0.50000000       0.82545594       0.15814774 </v>
+    <v>      -0.00000000       0.32545594       0.34185226 </v>
+    <v>       0.00000000       0.67454406       0.34185226 </v>
+    <v>       0.32545594      -0.00000000       0.65814774 </v>
+    <v>       0.67454406      -0.00000000       0.65814774 </v>
+    <v>       0.17454406       0.50000000       0.84185226 </v>
+    <v>       0.82545594       0.50000000       0.84185226 </v>
+    <v>       0.25873318       0.50000000       0.13068472 </v>
+    <v>       0.74126682       0.50000000       0.13068472 </v>
+    <v>       0.24126682      -0.00000000       0.36931528 </v>
+    <v>       0.75873318      -0.00000000       0.36931528 </v>
+    <v>      -0.00000000       0.24126682       0.63068472 </v>
+    <v>       0.00000000       0.75873318       0.63068472 </v>
+    <v>       0.50000000       0.25873318       0.86931528 </v>
+    <v>       0.50000000       0.74126682       0.86931528 </v>
+    <v>      -0.00000000      -0.00000000       0.00000000 </v>
+    <v>       0.50000000       0.50000000       0.50000000 </v>
+   </varray>
+  </structure>
+  <varray name="forces" >
+   <v>       0.00000000       0.00632369      -0.00925087 </v>
+   <v>       0.00000000      -0.00632369      -0.00925087 </v>
+   <v>       0.00000000      -0.00632369       0.00925087 </v>
+   <v>       0.00000000       0.00632369       0.00925087 </v>
+   <v>      -0.00632369      -0.00000000      -0.00925087 </v>
+   <v>       0.00632369      -0.00000000      -0.00925087 </v>
+   <v>       0.00632369      -0.00000000       0.00925087 </v>
+   <v>      -0.00632369      -0.00000000       0.00925087 </v>
+   <v>       0.00038661      -0.00000000       0.02145127 </v>
+   <v>      -0.00038661      -0.00000000       0.02145127 </v>
+   <v>      -0.00038661      -0.00000000      -0.02145127 </v>
+   <v>       0.00038661      -0.00000000      -0.02145127 </v>
+   <v>       0.00000000      -0.00038661       0.02145127 </v>
+   <v>       0.00000000       0.00038661       0.02145127 </v>
+   <v>       0.00000000       0.00038661      -0.02145127 </v>
+   <v>       0.00000000      -0.00038661      -0.02145127 </v>
+   <v>       0.00000000      -0.00000000      -0.00000000 </v>
+   <v>       0.00000000      -0.00000000      -0.00000000 </v>
+  </varray>
+  <varray name="stress" >
+   <v>       3.93916190       0.00000000       0.00000000 </v>
+   <v>       0.00000000       3.93916190       0.00000000 </v>
+   <v>       0.00000000      -0.00000000       3.73435537 </v>
+  </varray>
+  <energy>
+   <i name="e_fr_energy">   -135.51347419 </i>
+   <i name="e_wo_entrp">   -135.36928411 </i>
+   <i name="e_0_energy">     -0.28838014 </i>
+  </energy>
+  <time name="totalsc">  500.21  504.69</time>
+  <eigenvalues>
+   <array>
+    <dimension dim="1">band</dimension>
+    <dimension dim="2">kpoint</dimension>
+    <dimension dim="3">spin</dimension>
+    <field>eigene</field>
+    <field>occ</field>
+    <set>
+     <set comment="spin 1">
+      <set comment="kpoint 1">
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+       <r>   17.0620    0.0000 </r>
+      </set>
+      <set comment="kpoint 2">
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+       <r>    6.0020    0.9901 </r>
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+       <r>    6.1448    0.9064 </r>
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+       <r>   16.7366    0.0000 </r>
+       <r>   17.2417    0.0000 </r>
+      </set>
+      <set comment="kpoint 3">
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+      </set>
+      <set comment="kpoint 4">
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+      </set>
+      <set comment="kpoint 5">
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+      </set>
+      <set comment="kpoint 6">
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+      </set>
+      <set comment="kpoint 7">
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+      </set>
+      <set comment="kpoint 8">
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+       <r>   13.2066    0.0000 </r>
+       <r>   13.2994    0.0000 </r>
+       <r>   13.3732    0.0000 </r>
+       <r>   13.4591    0.0000 </r>
+       <r>   13.8709    0.0000 </r>
+       <r>   14.8509    0.0000 </r>
+       <r>   14.9069    0.0000 </r>
+       <r>   15.5235    0.0000 </r>
+       <r>   15.5365    0.0000 </r>
+       <r>   16.4692    0.0000 </r>
+       <r>   16.4754    0.0000 </r>
+       <r>   17.1067    0.0000 </r>
+       <r>   17.5123    0.0000 </r>
+      </set>
+      <set comment="kpoint 9">
+       <r>  -30.0531    1.0000 </r>
+       <r>  -30.0531    1.0000 </r>
+       <r>  -11.5925    1.0000 </r>
+       <r>  -11.5925    1.0000 </r>
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+       <r>   17.4698    0.0000 </r>
+       <r>   17.4700    0.0000 </r>
+      </set>
+      <set comment="kpoint 10">
+       <r>  -30.0547    1.0000 </r>
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+       <r>  -11.6116    1.0000 </r>
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+      </set>
+      <set comment="kpoint 11">
+       <r>  -30.0536    1.0000 </r>
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+       <r>   17.2345    0.0000 </r>
+       <r>   17.4781    0.0000 </r>
+      </set>
+      <set comment="kpoint 12">
+       <r>  -30.0527    1.0000 </r>
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+       <r>  -11.6005    1.0000 </r>
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+       <r>   17.5016    0.0000 </r>
+       <r>   17.5017    0.0000 </r>
+      </set>
+      <set comment="kpoint 13">
+       <r>  -30.0529    1.0000 </r>
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+       <r>  -11.6083    1.0000 </r>
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+       <r>    3.0139    1.0000 </r>
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+      <set comment="kpoint 14">
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+      <set comment="kpoint 16">
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+      </set>
+      <set comment="kpoint 17">
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+      </set>
+      <set comment="kpoint 18">
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+      </set>
+      <set comment="kpoint 19">
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+      </set>
+      <set comment="kpoint 20">
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+      </set>
+      <set comment="kpoint 21">
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+      </set>
+      <set comment="kpoint 22">
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+      </set>
+      <set comment="kpoint 23">
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+      </set>
+      <set comment="kpoint 24">
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+      </set>
+      <set comment="kpoint 25">
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+      </set>
+      <set comment="kpoint 26">
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+       <r>   10.2025    0.0000 </r>
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+       <r>   16.4953    0.0000 </r>
+       <r>   17.1242    0.0000 </r>
+       <r>   17.2150    0.0000 </r>
+      </set>
+      <set comment="kpoint 27">
+       <r>  -30.0527    1.0000 </r>
+       <r>  -30.0527    1.0000 </r>
+       <r>  -11.6105    1.0000 </r>
+       <r>  -11.6105    1.0000 </r>
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+      </set>
+      <set comment="kpoint 28">
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+      </set>
+      <set comment="kpoint 29">
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+      </set>
+      <set comment="kpoint 30">
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+      </set>
+      <set comment="kpoint 31">
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+      </set>
+      <set comment="kpoint 32">
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+      </set>
+      <set comment="kpoint 33">
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+      </set>
+      <set comment="kpoint 34">
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+      <set comment="kpoint 35">
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+      <set comment="kpoint 41">
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+      <set comment="kpoint 42">
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+      <set comment="kpoint 43">
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+      <set comment="kpoint 45">
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+      <set comment="kpoint 46">
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+      </set>
+      <set comment="kpoint 47">
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+      <set comment="kpoint 48">
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+      <set comment="kpoint 49">
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+      </set>
+      <set comment="kpoint 58">
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+      </set>
+      <set comment="kpoint 59">
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+      </set>
+      <set comment="kpoint 60">
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+      </set>
+     </set>
+     <set comment="spin 2">
+      <set comment="kpoint 1">
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+      </set>
+      <set comment="kpoint 2">
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+       <r>    5.5419    1.0000 </r>
+       <r>    5.5449    1.0000 </r>
+       <r>    5.6783    1.0000 </r>
+       <r>    5.7734    1.0000 </r>
+       <r>    5.8066    0.9999 </r>
+       <r>    5.8864    0.9992 </r>
+       <r>    5.9181    0.9983 </r>
+       <r>    5.9603    0.9956 </r>
+       <r>    6.0658    0.9698 </r>
+       <r>    6.1457    0.9054 </r>
+       <r>    6.1756    0.8646 </r>
+       <r>    6.2457    0.7277 </r>
+       <r>    6.2694    0.6693 </r>
+       <r>    6.3187    0.5357 </r>
+       <r>    6.3810    0.3629 </r>
+       <r>    6.4741    0.1564 </r>
+       <r>    6.7935    0.0005 </r>
+       <r>    6.9972    0.0000 </r>
+       <r>    7.0796    0.0000 </r>
+       <r>    7.1022    0.0000 </r>
+       <r>    8.0520    0.0000 </r>
+       <r>    8.1070    0.0000 </r>
+       <r>    8.1910    0.0000 </r>
+       <r>    8.2363    0.0000 </r>
+       <r>    8.7172    0.0000 </r>
+       <r>    9.0965    0.0000 </r>
+       <r>    9.1376    0.0000 </r>
+       <r>    9.6891    0.0000 </r>
+       <r>   10.2951    0.0000 </r>
+       <r>   10.3583    0.0000 </r>
+       <r>   10.6055    0.0000 </r>
+       <r>   10.8104    0.0000 </r>
+       <r>   10.9585    0.0000 </r>
+       <r>   11.4929    0.0000 </r>
+       <r>   11.5281    0.0000 </r>
+       <r>   11.6164    0.0000 </r>
+       <r>   12.2180    0.0000 </r>
+       <r>   12.5742    0.0000 </r>
+       <r>   12.7537    0.0000 </r>
+       <r>   13.1283    0.0000 </r>
+       <r>   13.7109    0.0000 </r>
+       <r>   13.7450    0.0000 </r>
+       <r>   14.1106    0.0000 </r>
+       <r>   14.2662    0.0000 </r>
+       <r>   15.0751    0.0000 </r>
+       <r>   15.2145    0.0000 </r>
+       <r>   15.3757    0.0000 </r>
+       <r>   15.8364    0.0000 </r>
+       <r>   15.9087    0.0000 </r>
+       <r>   16.1571    0.0000 </r>
+       <r>   16.6678    0.0000 </r>
+       <r>   16.7442    0.0000 </r>
+       <r>   17.2702    0.0000 </r>
+      </set>
+      <set comment="kpoint 3">
+       <r>  -30.0624    1.0000 </r>
+       <r>  -30.0584    1.0000 </r>
+       <r>  -11.6421    1.0000 </r>
+       <r>  -11.5719    1.0000 </r>
+       <r>  -11.5444    1.0000 </r>
+       <r>  -11.5400    1.0000 </r>
+       <r>  -11.5217    1.0000 </r>
+       <r>  -11.4886    1.0000 </r>
+       <r>   -4.4205    1.0000 </r>
+       <r>   -2.7855    1.0000 </r>
+       <r>   -2.7800    1.0000 </r>
+       <r>   -2.4584    1.0000 </r>
+       <r>   -0.7856    1.0000 </r>
+       <r>    0.1004    1.0000 </r>
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+       <r>    0.8956    1.0000 </r>
+       <r>    1.1429    1.0000 </r>
+       <r>    1.3649    1.0000 </r>
+       <r>    1.6974    1.0000 </r>
+       <r>    2.3052    1.0000 </r>
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+       <r>    3.0542    1.0000 </r>
+       <r>    3.0670    1.0000 </r>
+       <r>    3.1243    1.0000 </r>
+       <r>    3.3193    1.0000 </r>
+       <r>    3.5346    1.0000 </r>
+       <r>    3.5673    1.0000 </r>
+       <r>    3.6501    1.0000 </r>
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+       <r>    3.9077    1.0000 </r>
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+       <r>    6.2737    0.6583 </r>
+       <r>    6.2898    0.6156 </r>
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+       <r>   10.1075    0.0000 </r>
+       <r>   10.3004    0.0000 </r>
+       <r>   10.7805    0.0000 </r>
+       <r>   10.8227    0.0000 </r>
+       <r>   11.2989    0.0000 </r>
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+       <r>   12.6170    0.0000 </r>
+       <r>   13.2114    0.0000 </r>
+       <r>   13.2232    0.0000 </r>
+       <r>   13.5323    0.0000 </r>
+       <r>   13.9692    0.0000 </r>
+       <r>   14.0709    0.0000 </r>
+       <r>   14.4482    0.0000 </r>
+       <r>   15.1093    0.0000 </r>
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+       <r>   16.5349    0.0000 </r>
+       <r>   16.5552    0.0000 </r>
+       <r>   17.0323    0.0000 </r>
+      </set>
+      <set comment="kpoint 4">
+       <r>  -30.0611    1.0000 </r>
+       <r>  -30.0589    1.0000 </r>
+       <r>  -11.6156    1.0000 </r>
+       <r>  -11.5956    1.0000 </r>
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+       <r>    1.1523    1.0000 </r>
+       <r>    1.4224    1.0000 </r>
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+       <r>    2.5089    1.0000 </r>
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+       <r>    3.0521    1.0000 </r>
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+       <r>    3.1762    1.0000 </r>
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+       <r>    3.6911    1.0000 </r>
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+       <r>    3.9367    1.0000 </r>
+       <r>    4.0473    1.0000 </r>
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+       <r>   13.3755    0.0000 </r>
+       <r>   13.5754    0.0000 </r>
+       <r>   13.7088    0.0000 </r>
+       <r>   14.1115    0.0000 </r>
+       <r>   14.7277    0.0000 </r>
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+       <r>   16.4741    0.0000 </r>
+       <r>   17.2380    0.0000 </r>
+       <r>   17.3267    0.0000 </r>
+      </set>
+      <set comment="kpoint 5">
+       <r>  -30.0598    1.0000 </r>
+       <r>  -30.0598    1.0000 </r>
+       <r>  -11.6007    1.0000 </r>
+       <r>  -11.6007    1.0000 </r>
+       <r>  -11.5864    1.0000 </r>
+       <r>  -11.5864    1.0000 </r>
+       <r>  -11.5002    1.0000 </r>
+       <r>  -11.5002    1.0000 </r>
+       <r>   -3.5085    1.0000 </r>
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+       <r>   -2.5975    1.0000 </r>
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+       <r>   -0.6382    1.0000 </r>
+       <r>   -0.6382    1.0000 </r>
+       <r>    0.4190    1.0000 </r>
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+       <r>    1.5107    1.0000 </r>
+       <r>    1.5107    1.0000 </r>
+       <r>    1.8084    1.0000 </r>
+       <r>    1.8084    1.0000 </r>
+       <r>    2.0168    1.0000 </r>
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+       <r>    3.6969    1.0000 </r>
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+       <r>    4.1591    1.0000 </r>
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+       <r>    6.1377    0.9146 </r>
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+       <r>   16.6176    0.0000 </r>
+       <r>   17.6640    0.0000 </r>
+       <r>   17.6643    0.0000 </r>
+      </set>
+      <set comment="kpoint 6">
+       <r>  -30.0630    1.0000 </r>
+       <r>  -30.0583    1.0000 </r>
+       <r>  -11.6546    1.0000 </r>
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+       <r>   13.8686    0.0000 </r>
+       <r>   14.1048    0.0000 </r>
+       <r>   14.7775    0.0000 </r>
+       <r>   15.1781    0.0000 </r>
+       <r>   15.4955    0.0000 </r>
+       <r>   15.6674    0.0000 </r>
+       <r>   15.8580    0.0000 </r>
+       <r>   16.0782    0.0000 </r>
+       <r>   16.8637    0.0000 </r>
+       <r>   16.8684    0.0000 </r>
+       <r>   17.2009    0.0000 </r>
+      </set>
+      <set comment="kpoint 7">
+       <r>  -30.0621    1.0000 </r>
+       <r>  -30.0584    1.0000 </r>
+       <r>  -11.6366    1.0000 </r>
+       <r>  -11.5730    1.0000 </r>
+       <r>  -11.5461    1.0000 </r>
+       <r>  -11.5452    1.0000 </r>
+       <r>  -11.5289    1.0000 </r>
+       <r>  -11.4968    1.0000 </r>
+       <r>   -4.3245    1.0000 </r>
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+       <r>   -0.8787    1.0000 </r>
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+       <r>    0.6995    1.0000 </r>
+       <r>    1.3403    1.0000 </r>
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+       <r>    2.3840    1.0000 </r>
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+       <r>    3.0114    1.0000 </r>
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+       <r>    3.1925    1.0000 </r>
+       <r>    3.2829    1.0000 </r>
+       <r>    3.4888    1.0000 </r>
+       <r>    3.6070    1.0000 </r>
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+       <r>   16.6599    0.0000 </r>
+       <r>   16.7254    0.0000 </r>
+       <r>   17.2388    0.0000 </r>
+      </set>
+      <set comment="kpoint 8">
+       <r>  -30.0608    1.0000 </r>
+       <r>  -30.0589    1.0000 </r>
+       <r>  -11.6119    1.0000 </r>
+       <r>  -11.5966    1.0000 </r>
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+      </set>
+      <set comment="kpoint 9">
+       <r>  -30.0597    1.0000 </r>
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+       <r>  -11.6023    1.0000 </r>
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+       <r>    3.6576    1.0000 </r>
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+       <r>   16.5690    0.0000 </r>
+       <r>   17.4880    0.0000 </r>
+       <r>   17.4884    0.0000 </r>
+      </set>
+      <set comment="kpoint 10">
+       <r>  -30.0612    1.0000 </r>
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+       <r>  -11.6219    1.0000 </r>
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+       <r>   16.9783    0.0000 </r>
+       <r>   17.1454    0.0000 </r>
+      </set>
+      <set comment="kpoint 11">
+       <r>  -30.0602    1.0000 </r>
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+      </set>
+      <set comment="kpoint 12">
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+      </set>
+      <set comment="kpoint 13">
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+      </set>
+      <set comment="kpoint 14">
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+      </set>
+      <set comment="kpoint 15">
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+       <r>   13.6001    0.0000 </r>
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+       <r>   16.1671    0.0000 </r>
+       <r>   17.9462    0.0000 </r>
+       <r>   17.9472    0.0000 </r>
+      </set>
+      <set comment="kpoint 16">
+       <r>  -30.0634    1.0000 </r>
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+      </set>
+      <set comment="kpoint 17">
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+      </set>
+      <set comment="kpoint 18">
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+      </set>
+      <set comment="kpoint 19">
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+      </set>
+      <set comment="kpoint 20">
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+      </set>
+      <set comment="kpoint 21">
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+      </set>
+      <set comment="kpoint 22">
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+      </set>
+      <set comment="kpoint 23">
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+      </set>
+      <set comment="kpoint 24">
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+       <r>   10.8141    0.0000 </r>
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+       <r>   13.2123    0.0000 </r>
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+       <r>   13.2758    0.0000 </r>
+       <r>   13.2758    0.0000 </r>
+       <r>   13.7033    0.0000 </r>
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+       <r>   15.5653    0.0000 </r>
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+       <r>   16.4991    0.0000 </r>
+       <r>   17.2394    0.0000 </r>
+       <r>   17.2394    0.0000 </r>
+      </set>
+      <set comment="kpoint 25">
+       <r>  -30.0611    1.0000 </r>
+       <r>  -30.0586    1.0000 </r>
+       <r>  -11.6259    1.0000 </r>
+       <r>  -11.5885    1.0000 </r>
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+      </set>
+      <set comment="kpoint 26">
+       <r>  -30.0601    1.0000 </r>
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+       <r>  -11.6182    1.0000 </r>
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+      </set>
+      <set comment="kpoint 27">
+       <r>  -30.0593    1.0000 </r>
+       <r>  -30.0593    1.0000 </r>
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+      </set>
+      <set comment="kpoint 28">
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+      </set>
+      <set comment="kpoint 29">
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+      </set>
+      <set comment="kpoint 30">
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+      </set>
+      <set comment="kpoint 31">
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+      </set>
+      <set comment="kpoint 32">
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+      </set>
+      <set comment="kpoint 33">
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+      </set>
+      <set comment="kpoint 34">
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+      </set>
+      <set comment="kpoint 35">
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+      </set>
+      <set comment="kpoint 36">
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+      </set>
+      <set comment="kpoint 37">
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+      </set>
+      <set comment="kpoint 38">
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+      </set>
+      <set comment="kpoint 48">
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+      <set comment="kpoint 49">
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+      </set>
+      <set comment="kpoint 50">
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+       <r>    16.8269     2.8466    92.4320 </r>
+       <r>    17.0029     2.7729    92.9201 </r>
+       <r>    17.1790     2.6684    93.3899 </r>
+       <r>    17.3550     1.9577    93.7345 </r>
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+       <r>    20.1717     0.0000    94.0000 </r>
+       <r>    20.3477     0.0000    94.0000 </r>
+      </set>
+      <set comment="spin 2">
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+       <r>    17.0029     2.7534    92.8417 </r>
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+       <r>    18.5873     0.0000    94.0000 </r>
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+       <r>    18.9394     0.0000    94.0000 </r>
+       <r>    19.1154     0.0000    94.0000 </r>
+       <r>    19.2915     0.0000    94.0000 </r>
+       <r>    19.4675     0.0000    94.0000 </r>
+       <r>    19.6435     0.0000    94.0000 </r>
+       <r>    19.8196     0.0000    94.0000 </r>
+       <r>    19.9956     0.0000    94.0000 </r>
+       <r>    20.1717     0.0000    94.0000 </r>
+       <r>    20.3477     0.0000    94.0000 </r>
+      </set>
+     </set>
+    </array>
+   </total>
+  </dos>
+ </calculation>
+ <structure name="finalpos" >
+  <crystal>
+   <varray name="basis" >
+    <v>       5.07143408       0.00000000       0.00000000 </v>
+    <v>       0.00000000       5.07143408       0.00000000 </v>
+    <v>       0.00000000       0.00000000       7.04060392 </v>
+   </varray>
+   <i name="volume">    181.08041557 </i>
+   <varray name="rec_basis" >
+    <v>       0.19718288       0.00000000       0.00000000 </v>
+    <v>       0.00000000       0.19718288       0.00000000 </v>
+    <v>       0.00000000      -0.00000000       0.14203327 </v>
+   </varray>
+  </crystal>
+  <varray name="positions" >
+   <v>       0.50000000       0.17454406       0.15814774 </v>
+   <v>       0.50000000       0.82545594       0.15814774 </v>
+   <v>      -0.00000000       0.32545594       0.34185226 </v>
+   <v>       0.00000000       0.67454406       0.34185226 </v>
+   <v>       0.32545594      -0.00000000       0.65814774 </v>
+   <v>       0.67454406      -0.00000000       0.65814774 </v>
+   <v>       0.17454406       0.50000000       0.84185226 </v>
+   <v>       0.82545594       0.50000000       0.84185226 </v>
+   <v>       0.25873318       0.50000000       0.13068472 </v>
+   <v>       0.74126682       0.50000000       0.13068472 </v>
+   <v>       0.24126682      -0.00000000       0.36931528 </v>
+   <v>       0.75873318      -0.00000000       0.36931528 </v>
+   <v>      -0.00000000       0.24126682       0.63068472 </v>
+   <v>       0.00000000       0.75873318       0.63068472 </v>
+   <v>       0.50000000       0.25873318       0.86931528 </v>
+   <v>       0.50000000       0.74126682       0.86931528 </v>
+   <v>      -0.00000000      -0.00000000       0.00000000 </v>
+   <v>       0.50000000       0.50000000       0.50000000 </v>
+  </varray>
+ </structure>
+</modeling>
diff --git a/tests/data/vasp/vasprun.xml.static b/tests/data/vasp/vasprun.xml.static
new file mode 100644
index 0000000..3d844f1
--- /dev/null
+++ b/tests/data/vasp/vasprun.xml.static
@@ -0,0 +1,221616 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<modeling>
+ <generator>
+  <i name="program" type="string">vasp</i>
+  <i name="version" type="string">4.6.35 </i>
+  <i name="subversion" type="string">3Apr08 complex  parallel</i>
+  <i name="platform" type="string">LinuxIFC</i>
+  <i name="date" type="string">2013 04 21</i>
+  <i name="time" type="string">17:11:13</i>
+ </generator>
+ <incar>
+  <i type="string" name="SYSTEM">Mg_pv.A2</i>
+  <i type="string" name="PREC">high</i>
+  <i type="string" name="ALGO">Normal</i>
+  <i type="int" name="ISPIN">     1</i>
+  <i type="int" name="NELM">   120</i>
+  <i type="int" name="NELMIN">     2</i>
+  <i name="EDIFF">      0.00000100</i>
+  <i type="int" name="IBRION">     2</i>
+  <i type="int" name="NSW">     0</i>
+  <i type="int" name="ISIF">     2</i>
+  <i type="int" name="ISYM">     2</i>
+  <i name="ENMAX">    512.24180000</i>
+  <i type="int" name="NBANDS">    37</i>
+  <i type="int" name="NEDOS">  5000</i>
+  <v name="RWIGS">      1.05800000</v>
+  <i type="logical" name="LREAL"> F  </i>
+  <i type="logical" name="LPLANE"> T  </i>
+  <i name="EMIN">    -30.00000000</i>
+  <i name="EMAX">     45.00000000</i>
+  <i type="int" name="ISMEAR">    -5</i>
+  <i name="SIGMA">      0.05000000</i>
+  <i type="int" name="NSIM">     4</i>
+  <i type="logical" name="LWAVE"> F  </i>
+  <i type="logical" name="LCHARG"> T  </i>
+  <i type="logical" name="LORBIT"> F  </i>
+  <i type="logical" name="LELF"> T  </i>
+  <i type="logical" name="LSCALU"> F  </i>
+ </incar>
+ <kpoints>
+  <generation param="Monkhorst-Pack">
+   <v type="int" name="divisions">      32      32      32</v>
+   <v name="usershift">      0.00000000       0.00000000       0.00000000 </v>
+   <v name="genvec1">      0.03125000       0.00000000       0.00000000 </v>
+   <v name="genvec2">      0.00000000       0.03125000       0.00000000 </v>
+   <v name="genvec3">      0.00000000       0.00000000       0.03125000 </v>
+   <v name="shift">      0.50000000       0.50000000       0.50000000 </v>
+  </generation>
+  <varray name="kpointlist" >
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+        <r>  43.2897   0.0198   0.0182   0.0104   0.0356   0.0167   0.0183   0.0213   0.0174   0.0187 </r>
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+        <r>  43.3197   0.0207   0.0185   0.0107   0.0364   0.0170   0.0186   0.0216   0.0176   0.0187 </r>
+        <r>  43.3347   0.0212   0.0187   0.0108   0.0370   0.0172   0.0188   0.0217   0.0177   0.0186 </r>
+        <r>  43.3497   0.0218   0.0189   0.0110   0.0377   0.0175   0.0191   0.0218   0.0179   0.0185 </r>
+        <r>  43.3647   0.0225   0.0192   0.0112   0.0386   0.0178   0.0195   0.0220   0.0182   0.0185 </r>
+        <r>  43.3797   0.0231   0.0195   0.0114   0.0395   0.0182   0.0198   0.0227   0.0184   0.0190 </r>
+        <r>  43.3947   0.0238   0.0199   0.0116   0.0405   0.0186   0.0202   0.0229   0.0185   0.0190 </r>
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+        <r>  43.4247   0.0250   0.0206   0.0120   0.0424   0.0195   0.0209   0.0233   0.0189   0.0187 </r>
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+        <r>  43.4547   0.0263   0.0230   0.0130   0.0451   0.0203   0.0214   0.0245   0.0192   0.0188 </r>
+        <r>  43.4697   0.0267   0.0238   0.0134   0.0462   0.0207   0.0216   0.0248   0.0193   0.0188 </r>
+        <r>  43.4847   0.0272   0.0245   0.0137   0.0473   0.0211   0.0218   0.0251   0.0193   0.0188 </r>
+        <r>  43.4997   0.0276   0.0251   0.0140   0.0483   0.0215   0.0220   0.0253   0.0194   0.0188 </r>
+        <r>  43.5147   0.0280   0.0256   0.0142   0.0492   0.0218   0.0221   0.0254   0.0195   0.0187 </r>
+        <r>  43.5297   0.0284   0.0263   0.0147   0.0502   0.0222   0.0223   0.0254   0.0197   0.0186 </r>
+        <r>  43.5447   0.0289   0.0266   0.0149   0.0511   0.0226   0.0224   0.0251   0.0198   0.0179 </r>
+        <r>  43.5597   0.0297   0.0273   0.0151   0.0524   0.0232   0.0226   0.0273   0.0199   0.0178 </r>
+        <r>  43.5747   0.0297   0.0270   0.0153   0.0529   0.0232   0.0226   0.0245   0.0200   0.0179 </r>
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+        <r>  44.7149   0.0945   0.0234   0.0313   0.0339   0.0481   0.0423   0.0250   0.0312   0.0210 </r>
+        <r>  44.7299   0.0913   0.0227   0.0302   0.0333   0.0474   0.0422   0.0247   0.0307   0.0208 </r>
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+        <r>  44.7600   0.0783   0.0204   0.0264   0.0311   0.0442   0.0394   0.0239   0.0280   0.0203 </r>
+        <r>  44.7750   0.0751   0.0198   0.0254   0.0305   0.0435   0.0390   0.0235   0.0276   0.0202 </r>
+        <r>  44.7900   0.0722   0.0192   0.0246   0.0297   0.0426   0.0386   0.0232   0.0270   0.0199 </r>
+        <r>  44.8050   0.0701   0.0187   0.0240   0.0291   0.0421   0.0384   0.0229   0.0268   0.0197 </r>
+        <r>  44.8200   0.0686   0.0183   0.0234   0.0285   0.0413   0.0382   0.0227   0.0264   0.0196 </r>
+        <r>  44.8350   0.0670   0.0179   0.0229   0.0279   0.0405   0.0379   0.0226   0.0259   0.0195 </r>
+        <r>  44.8500   0.0653   0.0175   0.0225   0.0273   0.0395   0.0375   0.0224   0.0252   0.0194 </r>
+        <r>  44.8650   0.0640   0.0172   0.0220   0.0268   0.0390   0.0374   0.0223   0.0249   0.0193 </r>
+        <r>  44.8800   0.0627   0.0169   0.0216   0.0264   0.0385   0.0373   0.0222   0.0246   0.0192 </r>
+        <r>  44.8950   0.0613   0.0166   0.0213   0.0259   0.0380   0.0373   0.0221   0.0243   0.0191 </r>
+        <r>  44.9100   0.0603   0.0163   0.0209   0.0255   0.0376   0.0372   0.0220   0.0241   0.0191 </r>
+        <r>  44.9250   0.0591   0.0161   0.0206   0.0251   0.0373   0.0370   0.0219   0.0238   0.0190 </r>
+        <r>  44.9400   0.0580   0.0158   0.0203   0.0247   0.0370   0.0369   0.0218   0.0236   0.0189 </r>
+        <r>  44.9550   0.0571   0.0156   0.0200   0.0242   0.0367   0.0369   0.0217   0.0234   0.0188 </r>
+        <r>  44.9700   0.0562   0.0153   0.0198   0.0237   0.0363   0.0369   0.0216   0.0232   0.0188 </r>
+        <r>  44.9850   0.0553   0.0151   0.0196   0.0233   0.0360   0.0369   0.0215   0.0231   0.0188 </r>
+        <r>  45.0000   0.0545   0.0149   0.0193   0.0229   0.0356   0.0369   0.0214   0.0229   0.0188 </r>
+       </set>
+      </set>
+     </set>
+    </array>
+   </partial>
+  </dos>
+  <projected>
+   <eigenvalues>
+    <array>
+     <dimension dim="1">band</dimension>
+     <dimension dim="2">kpoint</dimension>
+     <dimension dim="3">spin</dimension>
+     <field>eigene</field>
+     <field>occ</field>
+     <set>
+      <set comment="spin 1">
+       <set comment="kpoint 1">
+        <r> -39.1175  1.0000</r>
+        <r> -39.1170  1.0000</r>
+        <r> -39.1170  1.0000</r>
+        <r>  -3.1915  1.0000</r>
+        <r>  16.5357  0.0000</r>
+        <r>  16.5357  0.0000</r>
+        <r>  16.5687  0.0000</r>
+        <r>  18.4075  0.0000</r>
+        <r>  18.4075  0.0000</r>
+        <r>  19.1773  0.0000</r>
+        <r>  19.1773  0.0000</r>
+        <r>  19.2158  0.0000</r>
+        <r>  20.1305  0.0000</r>
+        <r>  20.8019  0.0000</r>
+        <r>  20.8019  0.0000</r>
+        <r>  25.7341  0.0000</r>
+        <r>  37.5952  0.0000</r>
+        <r>  37.5952  0.0000</r>
+        <r>  38.1339  0.0000</r>
+        <r>  42.8833  0.0000</r>
+        <r>  43.1368  0.0000</r>
+        <r>  43.1368  0.0000</r>
+        <r>  51.0680  0.0000</r>
+        <r>  53.8022  0.0000</r>
+        <r>  54.1333  0.0000</r>
+        <r>  54.1333  0.0000</r>
+        <r>  60.7303  0.0000</r>
+        <r>  61.1829  0.0000</r>
+        <r>  61.1829  0.0000</r>
+        <r>  63.5775  0.0000</r>
+        <r>  63.5775  0.0000</r>
+        <r>  63.8484  0.0000</r>
+        <r>  64.2343  0.0000</r>
+        <r>  64.2343  0.0000</r>
+        <r>  64.3998  0.0000</r>
+        <r>  65.8477  0.0000</r>
+        <r>  65.8737  0.0000</r>
+       </set>
+       <set comment="kpoint 2">
+        <r> -39.1185  1.0000</r>
+        <r> -39.1173  1.0000</r>
+        <r> -39.1170  1.0000</r>
+        <r>  -3.1215  1.0000</r>
+        <r>  15.7395  0.0000</r>
+        <r>  16.1578  0.0000</r>
+        <r>  16.2443  0.0000</r>
+        <r>  18.0563  0.0000</r>
+        <r>  18.1615  0.0000</r>
+        <r>  19.1676  0.0000</r>
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+       <set comment="band 7">
+        <r>  0.0027  0.0080  0.0080  0.0659  0.0633  0.0020  0.0002  0.0633  0.0005 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0000  0.0440  0.0440  0.0000  0.0122  0.0000  0.0471  0.0122  0.0157 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0001  0.0002  0.0002  0.0005  0.0040  0.0292  0.0220  0.0040  0.0661 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0191  0.1147  0.1147  0.0523  0.0000  0.0236  0.0001  0.0000  0.0004 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0000  0.1199  0.1199  0.0000  0.0000  0.0000  0.0227  0.0000  0.0076 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0157  0.0138  0.0138  0.2314  0.0253  0.0078  0.0002  0.0253  0.0005 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0000  0.0006  0.0006  0.0000  0.0026  0.0000  0.0045  0.0026  0.0015 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0000  0.0062  0.0062  0.0000  0.0075  0.0000  0.0261  0.0075  0.0087 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0015  0.0032  0.0032  0.0032  0.0009  0.0145  0.0098  0.0009  0.0293 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.6069  0.0137  0.0137  0.0035  0.0001  0.0006  0.0000  0.0001  0.0001 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0000  0.0149  0.0149  0.0000  0.0000  0.0000  0.1966  0.0000  0.0655 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0806  0.0111  0.0111  0.0022  0.0000  0.0005  0.0543  0.0000  0.1628 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.3461  0.0021  0.0021  0.0072  0.0001  0.0001  0.0180  0.0001  0.0541 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0646  0.0062  0.0062  0.0645  0.0027  0.0010  0.0002  0.0027  0.0007 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0422  0.0237  0.0237  0.0227  0.0001  0.0034  0.0097  0.0001  0.0290 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0000  0.0368  0.0368  0.0000  0.0003  0.0000  0.0503  0.0003  0.0168 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.2455  0.0101  0.0101  0.0024  0.0001  0.0003  0.0001  0.0001  0.0002 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0004  0.0035  0.0035  0.0120  0.2015  0.0698  0.0000  0.2015  0.0000 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0002  0.0049  0.0049  0.0025  0.0400  0.4551  0.0000  0.0400  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0010  0.0010  0.0000  0.2758  0.0000  0.0000  0.2758  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0001  0.0001  0.0000  0.0001  0.0000  0.0773  0.0001  0.0258 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0002  0.0001  0.0280  0.0002  0.0840 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0001  0.0006  0.0006  0.0023  0.0245  0.0054  0.0001  0.0245  0.0003 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0002  0.0002  0.0000  0.0004  0.0000  0.0145  0.0004  0.0048 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0003  0.0003  0.0043  0.0020  0.0001  0.0139  0.0020  0.0416 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0017  0.0017  0.0000  0.0003  0.0000  0.0326  0.0003  0.0109 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0001  0.0001  0.0009  0.0020  0.0002  0.0036  0.0020  0.0107 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0072  0.0072  0.0000  0.0003  0.0000  0.0211  0.0003  0.0070 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0007  0.0055  0.0055  0.0000  0.0009  0.0128  0.0027  0.0009  0.0082 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0034  0.0000  0.0023  0.0034  0.0008 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0003  0.0003  0.0033  0.0003  0.0015  0.0030  0.0003  0.0092 </r>
+       </set>
+      </set>
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+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0483  0.0482  0.8919  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
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+       <set comment="band 4">
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+       </set>
+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
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+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
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+       </set>
+       <set comment="band 9">
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+       <set comment="band 10">
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+       </set>
+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0000  0.0031  0.0031  0.0000  0.0069  0.0000  0.0133  0.0069  0.0044 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0000  0.0284  0.0284  0.0000  0.0003  0.0000  0.0794  0.0003  0.0265 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 30">
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+       </set>
+       <set comment="band 15">
+        <r>  0.0818  0.0020  0.0020  0.0022  0.0009  0.0163  0.0103  0.0009  0.0308 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4292  0.0506  0.0506  0.0018  0.0004  0.0223  0.0029  0.0004  0.0088 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0000  0.0418  0.0418  0.0000  0.0001  0.0000  0.1233  0.0001  0.0411 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1254  0.0289  0.0289  0.0003  0.0000  0.0073  0.0211  0.0000  0.0632 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.2304  0.0005  0.0005  0.0081  0.0006  0.0000  0.0394  0.0006  0.1182 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0749  0.0002  0.0002  0.0522  0.0183  0.0018  0.0002  0.0183  0.0007 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.1879  0.0000  0.0000  0.0101  0.0011  0.0186  0.0185  0.0011  0.0555 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0000  0.0148  0.0148  0.0000  0.0006  0.0000  0.1297  0.0006  0.0432 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0048  0.0014  0.0014  0.0626  0.1484  0.0085  0.0000  0.1484  0.0001 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0581  0.0067  0.0067  0.0049  0.0054  0.3756  0.0001  0.0054  0.0004 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0000  0.0015  0.0015  0.0000  0.2023  0.0000  0.0004  0.2023  0.0001 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0561  0.0634  0.0634  0.0004  0.0011  0.0291  0.0034  0.0011  0.0101 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0020  0.0020  0.0000  0.0235  0.0000  0.0305  0.0235  0.0102 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0003  0.0001  0.0001  0.0007  0.0033  0.0065  0.0145  0.0033  0.0436 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0011  0.0011  0.0000  0.0410  0.0000  0.0033  0.0410  0.0011 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0003  0.0003  0.0006  0.0154  0.0017  0.0083  0.0154  0.0249 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0012  0.0009  0.0009  0.0237  0.0260  0.0015  0.0001  0.0260  0.0003 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0069  0.0069  0.0000  0.0021  0.0000  0.0309  0.0021  0.0103 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0023  0.0042  0.0042  0.0056  0.0056  0.0002  0.0132  0.0056  0.0397 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0146  0.0146  0.0000  0.0034  0.0000  0.0185  0.0034  0.0062 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0109  0.0109  0.0000  0.0069  0.0000  0.0027  0.0069  0.0009 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0073  0.0049  0.0049  0.0018  0.0052  0.0291  0.0048  0.0052  0.0144 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0003  0.0006  0.0006  0.0013  0.0072  0.0263  0.0003  0.0071  0.0008 </r>
+       </set>
+      </set>
+      <set comment="kpoint 6">
+       <set comment="band 1">
+        <r>  0.0000  0.4816  0.4816  0.0245  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0123  0.0123  0.9637  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4942  0.4942  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1232  0.0054  0.0054  0.0001  0.0000  0.0001  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0208  0.0381  0.0381  0.0004  0.0001  0.0441  0.0028  0.0001  0.0085 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0000  0.0089  0.0089  0.0000  0.0558  0.0000  0.0028  0.0558  0.0009 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0093  0.0041  0.0041  0.1609  0.0280  0.0000  0.0004  0.0280  0.0011 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0000  0.0519  0.0519  0.0000  0.0109  0.0000  0.0199  0.0109  0.0066 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0559  0.0343  0.0343  0.0110  0.0022  0.0024  0.0171  0.0022  0.0514 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0884  0.0241  0.0241  0.0040  0.0000  0.1120  0.0038  0.0000  0.0113 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0000  0.0951  0.0951  0.0000  0.0000  0.0000  0.0322  0.0000  0.0107 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0090  0.0002  0.0002  0.1671  0.0721  0.0007  0.0000  0.0721  0.0001 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0000  0.0044  0.0044  0.0000  0.0121  0.0000  0.0364  0.0121  0.0121 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0000  0.0037  0.0037  0.0000  0.0149  0.0000  0.0410  0.0149  0.0137 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1693  0.0146  0.0146  0.0025  0.0013  0.0060  0.0078  0.0013  0.0234 </r>
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+       <set comment="band 16">
+        <r>  0.3144  0.0465  0.0465  0.0010  0.0003  0.0405  0.0070  0.0003  0.0209 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0000  0.0502  0.0502  0.0000  0.0001  0.0000  0.1032  0.0001  0.0344 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1194  0.0300  0.0300  0.0003  0.0000  0.0118  0.0169  0.0000  0.0506 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.2315  0.0007  0.0007  0.0076  0.0009  0.0000  0.0399  0.0009  0.1196 </r>
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+       <set comment="band 20">
+        <r>  0.0776  0.0017  0.0017  0.0374  0.0291  0.0024  0.0001  0.0291  0.0003 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.1914  0.0037  0.0037  0.0088  0.0026  0.0235  0.0197  0.0026  0.0592 </r>
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+       <set comment="band 22">
+        <r>  0.0000  0.0078  0.0078  0.0000  0.0014  0.0000  0.1600  0.0014  0.0533 </r>
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+       <set comment="band 23">
+        <r>  0.0062  0.0009  0.0009  0.0862  0.1207  0.0049  0.0001  0.1207  0.0002 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0028  0.0028  0.0000  0.1202  0.0000  0.0000  0.1202  0.0000 </r>
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+       <set comment="band 25">
+        <r>  0.0521  0.0204  0.0204  0.0045  0.0039  0.3615  0.0000  0.0039  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0036  0.0036  0.0000  0.0427  0.0000  0.0120  0.0427  0.0040 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0000  0.0014  0.0014  0.0000  0.0990  0.0000  0.0007  0.0990  0.0002 </r>
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+       <set comment="band 30">
+        <r>  0.0000  0.0003  0.0003  0.0022  0.0168  0.0036  0.0075  0.0168  0.0224 </r>
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+       <set comment="band 31">
+        <r>  0.0018  0.0009  0.0009  0.0299  0.0222  0.0010  0.0002  0.0222  0.0005 </r>
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+       <set comment="band 32">
+        <r>  0.0000  0.0099  0.0099  0.0000  0.0032  0.0000  0.0254  0.0032  0.0085 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0000  0.0180  0.0180  0.0000  0.0070  0.0000  0.0017  0.0070  0.0005 </r>
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+       <set comment="band 36">
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+       <set comment="band 37">
+        <r>  0.0007  0.0002  0.0002  0.0005  0.0015  0.0476  0.0036  0.0015  0.0109 </r>
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+       <set comment="band 2">
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+       <set comment="band 6">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 22">
+        <r>  0.0078  0.0004  0.0004  0.1384  0.0494  0.0032  0.0008  0.0494  0.0024 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0000  0.0010  0.0010  0.0000  0.0157  0.0000  0.0862  0.0157  0.0287 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0560  0.0000  0.0374  0.0560  0.0125 </r>
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+       <set comment="band 25">
+        <r>  0.0970  0.0171  0.0171  0.0070  0.0023  0.2532  0.0000  0.0023  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0071  0.0071  0.0000  0.0072  0.0000  0.0640  0.0072  0.0213 </r>
+       </set>
+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0018  0.0018  0.0000  0.1759  0.0000  0.0009  0.1759  0.0003 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0006  0.0108  0.0108  0.0057  0.0185  0.0007  0.0127  0.0185  0.0380 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0028  0.0385  0.0385  0.0027  0.0015  0.0258  0.0015  0.0015  0.0045 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0033  0.0004  0.0004  0.0414  0.0150  0.0003  0.0002  0.0150  0.0007 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0183  0.0183  0.0000  0.0054  0.0000  0.0123  0.0054  0.0041 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0448  0.0014  0.0014  0.0083  0.0009  0.0247  0.0034  0.0009  0.0103 </r>
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+       <set comment="band 34">
+        <r>  0.0000  0.0204  0.0204  0.0000  0.0127  0.0000  0.0022  0.0127  0.0007 </r>
+       </set>
+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0310  0.0310  0.0000  0.0076  0.0000  0.0011  0.0076  0.0004 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0066  0.0016  0.0016  0.0578  0.0003  0.0004  0.0018  0.0003  0.0052 </r>
+       </set>
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+       <set comment="band 2">
+        <r>  0.0000  0.0039  0.0039  0.9803  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.4942  0.4942  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
+        <r>  0.0988  0.0028  0.0028  0.0015  0.0000  0.1244  0.0061  0.0000  0.0182 </r>
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0075  0.0000  0.0875  0.0075  0.0292 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.3339  0.0012  0.0012  0.0009  0.0002  0.0006  0.0151  0.0002  0.0454 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.2506  0.0044  0.0044  0.0048  0.0027  0.0003  0.0383  0.0027  0.1148 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 23">
+        <r>  0.0000  0.0026  0.0026  0.0000  0.0157  0.0000  0.0606  0.0157  0.0202 </r>
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+        <r>  0.0000  0.0001  0.0001  0.0000  0.0022  0.0000  0.1313  0.0022  0.0438 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0026  0.0002  0.0002  0.0576  0.0064  0.0011  0.0003  0.0064  0.0010 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0002  0.0414  0.0414  0.0007  0.0002  0.0000  0.0055  0.0002  0.0165 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0349  0.0349  0.0000  0.0070  0.0000  0.0016  0.0070  0.0005 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0399  0.0096  0.0096  0.0106  0.0002  0.0000  0.0137  0.0002  0.0412 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0208  0.0208  0.0000  0.0245  0.0000  0.0045  0.0245  0.0015 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0248  0.0248  0.0000  0.0103  0.0000  0.0371  0.0103  0.0124 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0109  0.0002  0.0002  0.0532  0.0267  0.0002  0.0009  0.0267  0.0028 </r>
+       </set>
+      </set>
+      <set comment="kpoint 12">
+       <set comment="band 1">
+        <r>  0.0000  0.4924  0.4924  0.0020  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0010  0.0010  0.9859  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4942  0.4942  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0938  0.0201  0.0201  0.0001  0.0000  0.0018  0.0001  0.0000  0.0004 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0617  0.0329  0.0329  0.0002  0.0000  0.0163  0.0013  0.0000  0.0039 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0000  0.0091  0.0091  0.0000  0.0527  0.0000  0.0005  0.0527  0.0002 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0166  0.0008  0.0008  0.2085  0.0043  0.0005  0.0007  0.0043  0.0020 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0000  0.0590  0.0590  0.0000  0.0090  0.0000  0.0033  0.0090  0.0011 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.1439  0.0080  0.0080  0.0183  0.0004  0.0047  0.0176  0.0004  0.0528 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0000  0.0533  0.0533  0.0000  0.0000  0.0000  0.0948  0.0000  0.0316 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.1043  0.0002  0.0002  0.0008  0.0000  0.1248  0.0085  0.0000  0.0255 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0000  0.0523  0.0523  0.0000  0.0004  0.0000  0.1057  0.0004  0.0352 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0029  0.0041  0.0041  0.0674  0.1397  0.0010  0.0000  0.1397  0.0001 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0272  0.0359  0.0359  0.0006  0.0041  0.0342  0.0098  0.0041  0.0293 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0147  0.0147  0.0000  0.0232  0.0000  0.0016  0.0232  0.0005 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.5247  0.0334  0.0334  0.0007  0.0032  0.0310  0.0010  0.0032  0.0030 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0000  0.0298  0.0298  0.0000  0.0095  0.0000  0.0163  0.0095  0.0054 </r>
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+       <set comment="band 18">
+        <r>  0.0539  0.0052  0.0052  0.0009  0.0007  0.0996  0.0156  0.0007  0.0469 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0555  0.0007  0.0007  0.0301  0.0643  0.0006  0.0068  0.0643  0.0203 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1671  0.0327  0.0327  0.0258  0.0092  0.0027  0.0360  0.0092  0.1081 </r>
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+       <set comment="band 21">
+        <r>  0.0000  0.0066  0.0066  0.0000  0.0143  0.0000  0.0333  0.0143  0.0111 </r>
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+       <set comment="band 22">
+        <r>  0.0000  0.0039  0.0039  0.0000  0.0227  0.0000  0.0282  0.0227  0.0094 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0043  0.0988  0.0988  0.0068  0.0024  0.0045  0.0130  0.0024  0.0390 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0184  0.0000  0.0000  0.0846  0.0028  0.0068  0.0030  0.0028  0.0091 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0259  0.0016  0.0016  0.0412  0.0021  0.0211  0.0007  0.0021  0.0020 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.1428  0.0040  0.0040  0.0045  0.0055  0.1541  0.0074  0.0055  0.0221 </r>
+       </set>
+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0009  0.0009  0.0000  0.2015  0.0000  0.0005  0.2015  0.0002 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0169  0.0045  0.0045  0.0002  0.0002  0.0931  0.0043  0.0002  0.0130 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0012  0.0012  0.0000  0.0015  0.0000  0.1336  0.0015  0.0445 </r>
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+       <set comment="band 31">
+        <r>  0.0033  0.0003  0.0003  0.0620  0.0041  0.0007  0.0002  0.0041  0.0006 </r>
+       </set>
+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0377  0.0377  0.0000  0.0067  0.0000  0.0168  0.0067  0.0056 </r>
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+       <set comment="band 34">
+        <r>  0.0519  0.0049  0.0049  0.0104  0.0000  0.0002  0.0144  0.0000  0.0433 </r>
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+       <set comment="band 35">
+        <r>  0.0000  0.0179  0.0179  0.0000  0.0290  0.0000  0.0108  0.0290  0.0036 </r>
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+       <set comment="band 36">
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+       <set comment="band 37">
+        <r>  0.0071  0.0011  0.0011  0.0356  0.0400  0.0001  0.0011  0.0400  0.0034 </r>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0000  0.0090  0.0090  0.0000  0.0526  0.0000  0.0003  0.0526  0.0001 </r>
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0053  0.0014  0.0014  0.0489  0.1624  0.0001  0.0001  0.1624  0.0003 </r>
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 30">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+      </set>
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+       <set comment="band 6">
+        <r>  0.0000  0.0090  0.0090  0.0000  0.0525  0.0000  0.0000  0.0525  0.0000 </r>
+       </set>
+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 19">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+        <r>  0.0000  0.1473  0.0000  0.1473  0.0000  0.0086  0.0000  0.0086  0.0018 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0348  0.1004  0.0001  0.1004  0.0266  0.0263  0.0071  0.0263  0.0000 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0000  0.0011  0.0000  0.0011  0.0000  0.0033  0.0000  0.0033  0.0029 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0025  0.0010  0.0099  0.0010  0.0098  0.0061  0.0401  0.0061  0.0000 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0061  0.0000  0.0061  0.0000  0.0104  0.0000  0.0104  0.0442 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.5767  0.0127  0.0280  0.0127  0.0005  0.0012  0.0003  0.0012  0.0000 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0286  0.0015  0.0430  0.0015  0.0001  0.0002  0.2074  0.0002  0.0000 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0000  0.0147  0.0000  0.0147  0.0000  0.0004  0.0000  0.0004  0.2614 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.3548  0.0115  0.0027  0.0115  0.0005  0.0004  0.0281  0.0004  0.0000 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1580  0.0208  0.0037  0.0208  0.0038  0.0041  0.0003  0.0041  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0000  0.0348  0.0000  0.0348  0.0000  0.0027  0.0000  0.0027  0.0676 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0174  0.0082  0.0397  0.0082  0.0010  0.0004  0.0929  0.0004  0.0000 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.2108  0.0082  0.0203  0.0082  0.0009  0.0014  0.0007  0.0014  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0008  0.0138  0.0072  0.0138  0.1938  0.1136  0.0000  0.1136  0.0000 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0000  0.0090  0.0000  0.0090  0.0000  0.2601  0.0000  0.2601  0.0001 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0002  0.0000  0.0073  0.0000  0.2943  0.1208  0.0000  0.1208  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0001  0.0003  0.0001  0.0002  0.0013  0.0721  0.0013  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0759 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0005  0.0020  0.0028  0.0020  0.0289  0.0130  0.0137  0.0130  0.0000 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0004  0.0000  0.0004  0.0000  0.0007  0.0000  0.0007  0.0159 </r>
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+       <set comment="band 31">
+        <r>  0.0001  0.0021  0.0006  0.0021  0.0129  0.0020  0.0425  0.0020  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0026  0.0000  0.0026  0.0000  0.0028  0.0000  0.0028  0.0827 </r>
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+       <set comment="band 33">
+        <r>  0.0000  0.0025  0.0030  0.0025  0.0092  0.0019  0.0195  0.0019  0.0000 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0009  0.0000  0.0009  0.0000  0.0038  0.0000  0.0038  0.0001 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0011  0.0000  0.0171  0.0000  0.0004  0.0045  0.0307  0.0045  0.0000 </r>
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+       <set comment="band 36">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0015  0.0063  0.0024  0.0063  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0074  0.0000  0.0075  0.0000  0.0002  0.0000  0.0002  0.0257 </r>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
+        <r>  0.1289  0.0014  0.0024  0.0006  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0050  0.0370  0.0199  0.0059  0.0009  0.0692  0.0018  0.0044  0.0106 </r>
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0006  0.0005  0.0018  0.0139  0.0000  0.0007  0.0067  0.0174  0.0051 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
+        <r>  0.0055  0.0035  0.0002  0.0059  0.0005  0.0190  0.0032  0.0056  0.0442 </r>
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.1550  0.0202  0.0354  0.0116  0.0014  0.0010  0.0027  0.0002  0.0004 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 37">
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 19">
+        <r>  0.1962  0.0005  0.0004  0.0235  0.0019  0.0000  0.0355  0.0026  0.0999 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.2079  0.0012  0.0038  0.0174  0.0173  0.0067  0.0003  0.0211  0.0005 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0899  0.0001  0.0011  0.0226  0.0035  0.0186  0.0170  0.0068  0.0827 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0051  0.0163  0.0048  0.0004  0.0041  0.0001  0.1519  0.0023  0.0371 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0200  0.0054  0.0033  0.0619  0.1332  0.0228  0.0003  0.1126  0.0003 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0145  0.0000  0.0095  0.0042  0.1158  0.0913  0.0022  0.0317  0.0003 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0184  0.0294  0.0029  0.0125  0.0125  0.2493  0.0000  0.1055  0.0002 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0426  0.0471  0.0607  0.0042  0.0197  0.0060  0.0220  0.0054  0.0061 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0074  0.0003  0.0034  0.0001  0.0885  0.0090  0.0074  0.0854  0.0146 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0040  0.0002  0.0011  0.0008  0.0000  0.0152  0.0081  0.0118  0.0254 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0001  0.0028  0.0042  0.0015  0.0274  0.0001  0.0056  0.0529  0.0018 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0006  0.0008  0.0023  0.0006  0.0176  0.0015  0.0140  0.0166  0.0371 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0035  0.0018  0.0035  0.0078  0.0208  0.0065  0.0039  0.0000  0.0002 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0004  0.0053  0.0034  0.0134  0.0105  0.0000  0.0172  0.0134  0.0038 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0003  0.0040  0.0002  0.0137  0.0213  0.0001  0.0013  0.0040  0.0384 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0016  0.0138  0.0300  0.0002  0.0006  0.0044  0.0196  0.0001  0.0100 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0043  0.0006  0.0028  0.0024  0.0027  0.0130  0.0022  0.0118  0.0030 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0035  0.0033  0.0129  0.0010  0.0032  0.0378  0.0029  0.0099  0.0041 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0243  0.0263  0.0041  0.0004  0.0076  0.0062  0.0001  0.0019  0.0018 </r>
+       </set>
+      </set>
+      <set comment="kpoint 22">
+       <set comment="band 1">
+        <r>  0.0000  0.4368  0.4790  0.0719  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0488  0.0254  0.9140  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5025  0.4836  0.0023  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1211  0.0054  0.0073  0.0006  0.0000  0.0002  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0219  0.0411  0.0335  0.0017  0.0004  0.0405  0.0021  0.0005  0.0088 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0059  0.0053  0.0271  0.0241  0.0182  0.0001  0.0026  0.0611  0.0035 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0222  0.0238  0.0008  0.1201  0.0499  0.0000  0.0031  0.0022  0.0007 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0088  0.0147  0.0622  0.0039  0.0137  0.0002  0.0054  0.0260  0.0221 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0340  0.0660  0.0013  0.0242  0.0151  0.0026  0.0250  0.0002  0.0385 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0716  0.0021  0.0847  0.0096  0.0000  0.0664  0.0063  0.0000  0.0148 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0174  0.1089  0.0277  0.0065  0.0004  0.0454  0.0436  0.0007  0.0002 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0317  0.0006  0.0011  0.1259  0.0829  0.0034  0.0004  0.0489  0.0019 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0007  0.0025  0.0046  0.0146  0.0001  0.0000  0.0340  0.0360  0.0108 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0059  0.0049  0.0003  0.0000  0.0142  0.0002  0.0485  0.0178  0.0108 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1861  0.0159  0.0281  0.0086  0.0030  0.0020  0.0017  0.0079  0.0289 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2672  0.0371  0.0420  0.0027  0.0007  0.0477  0.0122  0.0009  0.0251 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0294  0.0104  0.0900  0.0003  0.0003  0.0038  0.0954  0.0007  0.0018 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0856  0.0674  0.0007  0.0008  0.0004  0.0112  0.0041  0.0000  0.0809 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1939  0.0004  0.0004  0.0220  0.0028  0.0000  0.0357  0.0037  0.1033 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1981  0.0062  0.0105  0.0086  0.0267  0.0080  0.0002  0.0311  0.0002 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0936  0.0025  0.0064  0.0154  0.0092  0.0227  0.0202  0.0132  0.0809 </r>
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+       <set comment="band 22">
+        <r>  0.0260  0.0034  0.0019  0.0850  0.0998  0.0144  0.0015  0.0906  0.0008 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0016  0.0050  0.0003  0.0000  0.0171  0.0001  0.1596  0.0057  0.0485 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0044  0.0082  0.0064  0.0012  0.0679  0.0086  0.0116  0.0345  0.0042 </r>
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+       <set comment="band 25">
+        <r>  0.0423  0.0252  0.0104  0.0178  0.0002  0.2760  0.0006  0.0482  0.0008 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0012  0.0067  0.0001  0.0002  0.1053  0.0153  0.0024  0.0627  0.0051 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0002  0.0123  0.0072  0.0033  0.0004  0.0367  0.0178  0.0112  0.0327 </r>
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+       <set comment="band 28">
+        <r>  0.0279  0.0402  0.0562  0.0014  0.0003  0.0060  0.0105  0.0074  0.0047 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0001  0.0033  0.0070  0.0026  0.0770  0.0000  0.0004  0.1095  0.0007 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0003  0.0005  0.0020  0.0021  0.0159  0.0043  0.0105  0.0188  0.0324 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0061  0.0020  0.0039  0.0112  0.0271  0.0042  0.0041  0.0000  0.0001 </r>
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+       <set comment="band 32">
+        <r>  0.0002  0.0061  0.0062  0.0135  0.0039  0.0000  0.0143  0.0125  0.0040 </r>
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+       <set comment="band 33">
+        <r>  0.0022  0.0051  0.0016  0.0213  0.0198  0.0003  0.0033  0.0022  0.0347 </r>
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+       <set comment="band 34">
+        <r>  0.0035  0.0213  0.0380  0.0011  0.0002  0.0016  0.0113  0.0009  0.0097 </r>
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+       <set comment="band 35">
+        <r>  0.0181  0.0050  0.0000  0.0032  0.0029  0.0372  0.0001  0.0130  0.0003 </r>
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+       <set comment="band 36">
+        <r>  0.0375  0.0031  0.0029  0.0021  0.0071  0.0399  0.0035  0.0026  0.0057 </r>
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+       <set comment="band 37">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0285  0.0020  0.0022  0.1169  0.0932  0.0016  0.0006  0.0584  0.0020 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 23">
+        <r>  0.0001  0.0002  0.0011  0.0016  0.0336  0.0000  0.0870  0.0094  0.0330 </r>
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 3">
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+       <set comment="band 16">
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+       <set comment="band 19">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       </set>
+       <set comment="band 26">
+        <r>  0.0425  0.0174  0.0098  0.0002  0.0024  0.1502  0.0225  0.0005  0.0175 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0008  0.0137  0.0003  0.0006  0.0340  0.0028  0.0587  0.0350  0.0354 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0004  0.0102  0.0038  0.0023  0.1303  0.0005  0.0093  0.1562  0.0031 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0005  0.0132  0.0126  0.0025  0.0136  0.0000  0.0290  0.0221  0.0464 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0223  0.0376  0.0062  0.0013  0.0327  0.0077  0.0039  0.0001 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0125  0.0009  0.0017  0.0200  0.0315  0.0015  0.0026  0.0000  0.0010 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0003  0.0092  0.0128  0.0127  0.0001  0.0000  0.0065  0.0125  0.0019 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0355  0.0004  0.0007  0.0135  0.0041  0.0400  0.0001  0.0005  0.0013 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0011  0.0146  0.0068  0.0169  0.0097  0.0175  0.0078  0.0005  0.0439 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0010  0.0348  0.0487  0.0028  0.0007  0.0044  0.0009  0.0023  0.0010 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0104  0.0123  0.0072  0.0180  0.0015  0.0037  0.0167  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0270  0.0002  0.0044  0.0304  0.0004  0.0023  0.0009  0.0208  0.0350 </r>
+       </set>
+      </set>
+      <set comment="kpoint 25">
+       <set comment="band 1">
+        <r>  0.0000  0.4694  0.4927  0.0251  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0170  0.0089  0.9622  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5014  0.4862  0.0007  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1084  0.0116  0.0143  0.0006  0.0000  0.0008  0.0001  0.0000  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0416  0.0396  0.0340  0.0010  0.0002  0.0248  0.0015  0.0002  0.0061 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0058  0.0094  0.0231  0.0212  0.0254  0.0000  0.0010  0.0511  0.0025 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0317  0.0147  0.0001  0.1470  0.0287  0.0006  0.0025  0.0003  0.0019 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0116  0.0251  0.0594  0.0037  0.0145  0.0000  0.0016  0.0221  0.0142 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0805  0.0441  0.0013  0.0361  0.0089  0.0007  0.0218  0.0000  0.0407 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0593  0.0257  0.0468  0.0029  0.0001  0.0597  0.0142  0.0000  0.0321 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0392  0.0537  0.0261  0.0027  0.0001  0.0656  0.0615  0.0005  0.0000 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0235  0.0039  0.0054  0.0943  0.1129  0.0001  0.0011  0.0790  0.0023 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0004  0.0000  0.0002  0.0061  0.0001  0.0000  0.0812  0.0309  0.0227 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0015  0.0006  0.0322  0.0001  0.0155  0.0011  0.0628  0.0181  0.0072 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0589  0.0573  0.0782  0.0023  0.0020  0.0229  0.0000  0.0150  0.0419 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2603  0.0495  0.0142  0.0033  0.0080  0.0003  0.0119  0.0000  0.0035 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1887  0.0358  0.0397  0.0019  0.0002  0.0000  0.0001  0.0054  0.0331 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0314  0.0129  0.0096  0.0000  0.0002  0.0928  0.0139  0.0001  0.0338 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.2044  0.0021  0.0025  0.0132  0.0082  0.0004  0.0344  0.0098  0.1000 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0826  0.0288  0.0345  0.0115  0.0621  0.0042  0.0003  0.0679  0.0011 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0905  0.0392  0.0511  0.0152  0.0334  0.0184  0.0169  0.0325  0.0412 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0031  0.0042  0.0026  0.0008  0.0171  0.0001  0.0479  0.0137  0.0144 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0240  0.0049  0.0022  0.0907  0.0054  0.0195  0.0054  0.0002  0.0370 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0012  0.0005  0.0007  0.0000  0.0448  0.0002  0.0336  0.0315  0.0168 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0264  0.0003  0.0000  0.0456  0.0120  0.0301  0.0003  0.0054  0.0025 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0956  0.0221  0.0088  0.0009  0.0010  0.2060  0.0162  0.0002  0.0174 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0014  0.0004  0.0034  0.0022  0.1323  0.0008  0.0255  0.1402  0.0190 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0106  0.0011  0.0000  0.0553  0.0018  0.0779  0.0336  0.0154 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0072  0.0007  0.0101  0.0029  0.0031  0.0038  0.0492  0.0562 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0056  0.0188  0.0290  0.0029  0.0000  0.0546  0.0289  0.0001  0.0098 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0136  0.0001  0.0002  0.0239  0.0307  0.0018  0.0030  0.0001  0.0021 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0075  0.0233  0.0019  0.0175  0.0005  0.0075  0.0029  0.0069  0.0004 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0121  0.0023  0.0324  0.0005  0.0016  0.0260  0.0001  0.0072  0.0001 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0067  0.0095  0.0134  0.0249  0.0109  0.0019  0.0069  0.0001  0.0385 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0013  0.0484  0.0422  0.0054  0.0010  0.0012  0.0013  0.0030  0.0010 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0141  0.0155  0.0067  0.0231  0.0005  0.0141  0.0176  0.0018 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0322  0.0000  0.0000  0.0294  0.0050  0.0014  0.0003  0.0325  0.0224 </r>
+       </set>
+      </set>
+      <set comment="kpoint 26">
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+        <r>  0.0000  0.4758  0.4944  0.0168  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
+        <r>  0.0000  0.0117  0.0057  0.9705  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.5002  0.4875  0.0006  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.1030  0.0142  0.0171  0.0006  0.0000  0.0011  0.0001  0.0000  0.0002 </r>
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+       <set comment="band 5">
+        <r>  0.0489  0.0382  0.0329  0.0009  0.0002  0.0210  0.0013  0.0002  0.0053 </r>
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+       <set comment="band 6">
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+       <set comment="band 7">
+        <r>  0.0344  0.0121  0.0000  0.1528  0.0234  0.0009  0.0024  0.0000  0.0024 </r>
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+       <set comment="band 8">
+        <r>  0.0122  0.0283  0.0577  0.0038  0.0147  0.0001  0.0008  0.0211  0.0124 </r>
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+       <set comment="band 9">
+        <r>  0.0913  0.0364  0.0005  0.0386  0.0074  0.0018  0.0210  0.0000  0.0418 </r>
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+       <set comment="band 10">
+        <r>  0.0532  0.0333  0.0386  0.0021  0.0002  0.0534  0.0204  0.0000  0.0381 </r>
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+       <set comment="band 11">
+        <r>  0.0470  0.0379  0.0239  0.0024  0.0000  0.0724  0.0685  0.0004  0.0000 </r>
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+       <set comment="band 12">
+        <r>  0.0203  0.0035  0.0096  0.0795  0.1221  0.0000  0.0033  0.0862  0.0034 </r>
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+       <set comment="band 13">
+        <r>  0.0017  0.0051  0.0118  0.0063  0.0010  0.0000  0.1123  0.0284  0.0261 </r>
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+       <set comment="band 14">
+        <r>  0.0020  0.0002  0.0807  0.0003  0.0116  0.0089  0.0223  0.0115  0.0030 </r>
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+       <set comment="band 15">
+        <r>  0.0006  0.0704  0.0104  0.0004  0.0002  0.0224  0.0036  0.0196  0.0573 </r>
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+       <set comment="band 16">
+        <r>  0.2933  0.0691  0.0000  0.0031  0.0172  0.0074  0.0000  0.0000  0.0025 </r>
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+       <set comment="band 17">
+        <r>  0.2182  0.0092  0.0634  0.0022  0.0002  0.0026  0.0033  0.0167  0.0035 </r>
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+       <set comment="band 18">
+        <r>  0.0343  0.0027  0.0019  0.0000  0.0003  0.0967  0.0167  0.0002  0.0477 </r>
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+       <set comment="band 19">
+        <r>  0.2010  0.0036  0.0042  0.0073  0.0135  0.0005  0.0328  0.0157  0.0943 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0003  0.0034  0.0067  0.0002  0.0238  0.0002  0.0444  0.0071  0.0091 </r>
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+       <set comment="band 22">
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+       <set comment="band 23">
+        <r>  0.0043  0.0018  0.0009  0.0021  0.0387  0.0005  0.0333  0.0246  0.0100 </r>
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+       <set comment="band 24">
+        <r>  0.0319  0.0042  0.0012  0.0623  0.0007  0.0191  0.0043  0.0003  0.0427 </r>
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+       <set comment="band 25">
+        <r>  0.0048  0.0015  0.0017  0.0568  0.0099  0.0023  0.0006  0.0033  0.0015 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
+        <r>  0.0020  0.0004  0.0049  0.0012  0.1853  0.0014  0.0023  0.1613  0.0102 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0035  0.0079  0.0005  0.0001  0.0094  0.0085  0.0727  0.0126  0.0645 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 2">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0033  0.0001  0.0588  0.0015  0.0022  0.0003  0.0197  0.0135  0.0007 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0303  0.0027  0.0117  0.0241  0.0088  0.0001  0.0036  0.0033  0.0355 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0595  0.0286  0.0086  0.0029  0.0010  0.0237  0.0033  0.0003 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0007  0.0064  0.0024  0.0024  0.0198  0.0000  0.0386  0.0308  0.0194 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0160  0.0000  0.0105  0.0158  0.0302  0.0008  0.0046  0.0361  0.0090 </r>
+       </set>
+      </set>
+      <set comment="kpoint 28">
+       <set comment="band 1">
+        <r>  0.0000  0.4848  0.4957  0.0062  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0049  0.0017  0.9812  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4978  0.4901  0.0004  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0895  0.0201  0.0235  0.0005  0.0001  0.0021  0.0003  0.0001  0.0004 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0652  0.0339  0.0291  0.0008  0.0001  0.0150  0.0009  0.0001  0.0039 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0058  0.0129  0.0200  0.0194  0.0315  0.0001  0.0001  0.0444  0.0015 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0386  0.0078  0.0002  0.1607  0.0147  0.0015  0.0021  0.0005  0.0032 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0131  0.0346  0.0537  0.0040  0.0153  0.0002  0.0000  0.0193  0.0093 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.1065  0.0227  0.0001  0.0424  0.0049  0.0040  0.0192  0.0003  0.0441 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0387  0.0412  0.0243  0.0011  0.0002  0.0377  0.0424  0.0000  0.0520 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0673  0.0115  0.0146  0.0021  0.0001  0.0894  0.0837  0.0003  0.0005 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0031  0.0259  0.1016  0.0002  0.0009  0.0017  0.0817  0.0009  0.0111 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0163  0.0644  0.0109  0.0042  0.0012  0.0324  0.0037  0.0045  0.0522 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0285  0.0017  0.0015  0.0503  0.1509  0.0004  0.0002  0.1290  0.0048 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0005  0.0278  0.0177  0.0005  0.0052  0.0006  0.0051  0.0319  0.0007 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4920  0.0312  0.0202  0.0011  0.0200  0.0379  0.0000  0.0041  0.0046 </r>
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+       <set comment="band 17">
+        <r>  0.0351  0.0101  0.0234  0.0000  0.0072  0.0026  0.0247  0.0276  0.0039 </r>
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+       <set comment="band 18">
+        <r>  0.0129  0.0153  0.0205  0.0130  0.0109  0.0648  0.0185  0.0114  0.0545 </r>
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+       <set comment="band 19">
+        <r>  0.1289  0.0046  0.0048  0.0119  0.0380  0.0206  0.0032  0.0452  0.0069 </r>
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+       <set comment="band 20">
+        <r>  0.0881  0.0231  0.0368  0.0517  0.0034  0.0121  0.0292  0.0088  0.1211 </r>
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+       <set comment="band 21">
+        <r>  0.0040  0.0131  0.0036  0.0035  0.0236  0.0003  0.0380  0.0046  0.0021 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0000  0.0006  0.0208  0.0009  0.0197  0.0000  0.0317  0.0236  0.0035 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0034  0.0943  0.0773  0.0182  0.0148  0.0004  0.0006  0.0014  0.0329 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0398  0.0002  0.0009  0.0216  0.0051  0.0132  0.0070  0.0087  0.0231 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0212  0.0077  0.0042  0.0743  0.0044  0.0123  0.0002  0.0002  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.1441  0.0037  0.0000  0.0136  0.0016  0.1681  0.0099  0.0012  0.0213 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0125  0.0002  0.0000  0.0188  0.0271  0.0027  0.0149  0.0044  0.0450 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0012  0.0034  0.0034  0.0069  0.1656  0.0000  0.0017  0.2088  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0126  0.0092  0.0086  0.0013  0.0069  0.0902  0.0004  0.0000  0.0060 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0011  0.0001  0.0088  0.0004  0.0041  0.0007  0.1162  0.0066  0.0488 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0132  0.0015  0.0005  0.0438  0.0192  0.0021  0.0002  0.0016  0.0025 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0003  0.0314  0.0087  0.0069  0.0108  0.0015  0.0095  0.0102  0.0211 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0169  0.0138  0.0439  0.0000  0.0005  0.0099  0.0480  0.0040  0.0081 </r>
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+       <set comment="band 34">
+        <r>  0.0367  0.0011  0.0050  0.0243  0.0074  0.0003  0.0055  0.0062  0.0387 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0006  0.0550  0.0216  0.0080  0.0050  0.0014  0.0387  0.0043  0.0032 </r>
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+       <set comment="band 36">
+        <r>  0.0016  0.0015  0.0015  0.0004  0.0049  0.0000  0.0172  0.0504  0.0256 </r>
+       </set>
+       <set comment="band 37">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 11">
+        <r>  0.0832  0.0025  0.0065  0.0022  0.0001  0.1027  0.0903  0.0002  0.0016 </r>
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+       <set comment="band 12">
+        <r>  0.0037  0.0345  0.1274  0.0001  0.0002  0.0013  0.0435  0.0011  0.0046 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 2">
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+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4945  0.4935  0.0004  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0310  0.0422  0.0453  0.0002  0.0001  0.0019  0.0003  0.0001  0.0004 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.1257  0.0126  0.0093  0.0010  0.0000  0.0119  0.0008  0.0000  0.0030 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0058  0.0160  0.0170  0.0188  0.0370  0.0001  0.0001  0.0388  0.0008 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0416  0.0030  0.0020  0.1656  0.0059  0.0020  0.0015  0.0039  0.0042 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0137  0.0435  0.0462  0.0042  0.0166  0.0003  0.0012  0.0172  0.0056 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.1159  0.0081  0.0049  0.0450  0.0022  0.0058  0.0164  0.0015  0.0474 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0031  0.0098  0.0001  0.0001  0.0001  0.0029  0.1439  0.0000  0.0647 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.1311  0.0112  0.0090  0.0028  0.0001  0.1402  0.0419  0.0000  0.0236 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0027  0.0364  0.1419  0.0001  0.0000  0.0072  0.0020  0.0013  0.0010 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0099  0.0952  0.0021  0.0002  0.0012  0.0148  0.0046  0.0001  0.0194 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0015  0.0064  0.0061  0.0025  0.2115  0.0001  0.0000  0.2068  0.0001 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.5618  0.0015  0.0002  0.0090  0.0007  0.0743  0.0009  0.0041  0.0080 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0110  0.0068  0.0035  0.0000  0.0052  0.0012  0.0472  0.0144  0.0130 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0106  0.0019  0.0098  0.0037  0.0351  0.0008  0.0277  0.0343  0.0068 </r>
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+       <set comment="band 18">
+        <r>  0.0703  0.0042  0.0000  0.0909  0.0060  0.0032  0.0004  0.0000  0.0105 </r>
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+       <set comment="band 19">
+        <r>  0.0032  0.0173  0.0033  0.0002  0.0011  0.0001  0.0134  0.0021  0.0056 </r>
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+       <set comment="band 20">
+        <r>  0.0000  0.0155  0.1088  0.0001  0.0050  0.0007  0.0053  0.0264  0.0005 </r>
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
+        <r>  0.0071  0.0002  0.0001  0.0003  0.0108  0.0041  0.0000  0.0103  0.0000 </r>
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.1151  0.0000  0.0023  0.0690  0.0006  0.0513  0.0000  0.0013  0.0000 </r>
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+       <set comment="band 26">
+        <r>  0.0004  0.0460  0.0423  0.0038  0.0034  0.0164  0.0003  0.0018  0.0030 </r>
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+       <set comment="band 27">
+        <r>  0.0785  0.0012  0.0070  0.0422  0.0012  0.1188  0.0133  0.0038  0.0420 </r>
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+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
+        <r>  0.0012  0.0035  0.0037  0.0055  0.1886  0.0003  0.0000  0.1926  0.0000 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0181  0.0001  0.0000  0.0494  0.0101  0.0008  0.0004  0.0074  0.0010 </r>
+       </set>
+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0001  0.0029  0.0000  0.0004  0.0008  0.0000  0.2675  0.0015  0.1021 </r>
+       </set>
+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 9">
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+        <r>  0.0037  0.1105  0.0212  0.0634  0.0126  0.0155  0.0317  0.0103  0.0016 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0530  0.0372  0.0059  0.0468  0.0377  0.0400  0.0083  0.0161  0.0024 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0087  0.0010  0.0042  0.0418  0.0049  0.0001  0.0115  0.0440  0.0063 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0216  0.0046  0.0004  0.0009  0.0147  0.0035  0.0477  0.0112  0.0016 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0139  0.0011  0.0012  0.0074  0.0004  0.0164  0.0006  0.0133  0.0542 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4448  0.0330  0.0664  0.0171  0.0022  0.0170  0.0059  0.0067  0.0014 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0393  0.0028  0.0816  0.0011  0.0002  0.0018  0.1174  0.0012  0.0001 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0536  0.0512  0.0002  0.0047  0.0004  0.0052  0.0068  0.0004  0.1487 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.2009  0.0026  0.0003  0.0361  0.0023  0.0002  0.0351  0.0038  0.0540 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.2846  0.0000  0.0049  0.0039  0.0124  0.0109  0.0003  0.0153  0.0001 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0133  0.0075  0.0001  0.0236  0.0009  0.0153  0.0047  0.0112  0.1164 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0238  0.0170  0.0028  0.0048  0.0081  0.0000  0.1582  0.0014  0.0083 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0316  0.0167  0.0053  0.0365  0.1379  0.0540  0.0006  0.0884  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0140  0.0014  0.0038  0.0074  0.1416  0.0710  0.0058  0.0215  0.0002 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0018  0.0348  0.0002  0.0238  0.0057  0.2116  0.0000  0.1812  0.0014 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0562  0.0262  0.0687  0.0112  0.0205  0.0035  0.0181  0.0013  0.0016 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0018  0.0005  0.0004  0.0000  0.0583  0.0166  0.0066  0.0484  0.0246 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0061  0.0000  0.0000  0.0007  0.0354  0.0409  0.0127  0.0475  0.0137 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0009  0.0014  0.0068  0.0026  0.0005  0.0000  0.0161  0.0207  0.0027 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0017  0.0036  0.0051  0.0003  0.0070  0.0078  0.0146  0.0002  0.0092 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0003  0.0007  0.0010  0.0024  0.0065  0.0032  0.0167  0.0549 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0027  0.0127  0.0013  0.0173  0.0453  0.0012  0.0117  0.0058  0.0019 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0007  0.0014  0.0037  0.0049  0.0297  0.0034  0.0037  0.0024  0.0279 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0005  0.0006  0.0067  0.0007  0.0009  0.0129  0.0069  0.0042  0.0014 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0133  0.0003  0.0339  0.0003  0.0000  0.0038  0.0134  0.0005  0.0003 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0073  0.0053  0.0034  0.0036  0.0182  0.0019  0.0196  0.0001 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0039  0.0352  0.0005  0.0216  0.0015  0.0136  0.0000  0.0030  0.0091 </r>
+       </set>
+      </set>
+      <set comment="kpoint 35">
+       <set comment="band 1">
+        <r>  0.0000  0.3597  0.4676  0.1604  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1696  0.0257  0.7929  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4588  0.4947  0.0348  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1219  0.0037  0.0073  0.0013  0.0000  0.0001  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0144  0.0434  0.0239  0.0057  0.0007  0.0433  0.0014  0.0025  0.0106 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0167  0.0009  0.0425  0.0322  0.0091  0.0010  0.0029  0.0523  0.0039 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0268  0.0430  0.0003  0.0850  0.0546  0.0000  0.0047  0.0003  0.0002 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0119  0.0003  0.0419  0.0155  0.0077  0.0022  0.0013  0.0340  0.0432 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0001  0.0681  0.0295  0.0056  0.0299  0.0187  0.0174  0.0017  0.0276 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0788  0.0054  0.0738  0.0356  0.0061  0.0374  0.0241  0.0000  0.0008 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0000  0.1125  0.0197  0.0402  0.0106  0.0309  0.0462  0.0070  0.0010 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0576  0.0102  0.0052  0.0544  0.0524  0.0277  0.0019  0.0175  0.0042 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0096  0.0012  0.0064  0.0438  0.0059  0.0000  0.0209  0.0545  0.0069 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0260  0.0066  0.0003  0.0007  0.0163  0.0013  0.0502  0.0122  0.0037 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0818  0.0018  0.0129  0.0114  0.0017  0.0074  0.0002  0.0170  0.0490 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3465  0.0377  0.0582  0.0102  0.0020  0.0365  0.0117  0.0044  0.0108 </r>
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+       <set comment="band 17">
+        <r>  0.0386  0.0042  0.0913  0.0010  0.0003  0.0034  0.0933  0.0014  0.0002 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0713  0.0620  0.0000  0.0021  0.0008  0.0086  0.0093  0.0002  0.1068 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1710  0.0006  0.0001  0.0366  0.0032  0.0000  0.0326  0.0054  0.0780 </r>
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+       <set comment="band 20">
+        <r>  0.2779  0.0031  0.0137  0.0013  0.0183  0.0124  0.0003  0.0224  0.0001 </r>
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+       <set comment="band 21">
+        <r>  0.0305  0.0004  0.0017  0.0187  0.0053  0.0211  0.0131  0.0181  0.1129 </r>
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+       <set comment="band 22">
+        <r>  0.0320  0.0167  0.0032  0.0534  0.0767  0.0305  0.0227  0.0826  0.0005 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0264  0.0056  0.0004  0.0010  0.0531  0.0046  0.1462  0.0004  0.0264 </r>
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+       <set comment="band 24">
+        <r>  0.0086  0.0091  0.0041  0.0074  0.0752  0.0169  0.0004  0.0107  0.0001 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0120  0.0378  0.0022  0.0303  0.0005  0.2290  0.0005  0.1070  0.0025 </r>
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+       <set comment="band 26">
+        <r>  0.0001  0.0007  0.0002  0.0008  0.0280  0.0023  0.0007  0.0128  0.0322 </r>
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+       <set comment="band 27">
+        <r>  0.0014  0.0091  0.0119  0.0024  0.1309  0.0719  0.0247  0.1002  0.0010 </r>
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+       <set comment="band 28">
+        <r>  0.0378  0.0277  0.0561  0.0056  0.0000  0.0064  0.0167  0.0115  0.0012 </r>
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+       <set comment="band 29">
+        <r>  0.0008  0.0034  0.0100  0.0053  0.0126  0.0002  0.0053  0.0487  0.0018 </r>
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+       <set comment="band 30">
+        <r>  0.0041  0.0041  0.0080  0.0000  0.0174  0.0032  0.0167  0.0001  0.0144 </r>
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+       <set comment="band 31">
+        <r>  0.0001  0.0001  0.0002  0.0000  0.0012  0.0095  0.0015  0.0211  0.0323 </r>
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+       <set comment="band 32">
+        <r>  0.0026  0.0125  0.0034  0.0186  0.0302  0.0002  0.0091  0.0047  0.0049 </r>
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+       <set comment="band 33">
+        <r>  0.0006  0.0015  0.0004  0.0171  0.0357  0.0014  0.0000  0.0018  0.0328 </r>
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+       <set comment="band 34">
+        <r>  0.0039  0.0030  0.0215  0.0004  0.0023  0.0115  0.0101  0.0024  0.0064 </r>
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+       <set comment="band 35">
+        <r>  0.0238  0.0005  0.0245  0.0019  0.0002  0.0159  0.0027  0.0022  0.0009 </r>
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+       <set comment="band 36">
+        <r>  0.0224  0.0409  0.0003  0.0091  0.0001  0.0286  0.0037  0.0039  0.0011 </r>
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+       <set comment="band 37">
+        <r>  0.0039  0.0049  0.0101  0.0102  0.0066  0.0415  0.0001  0.0176  0.0002 </r>
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+       <set comment="band 6">
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+       <set comment="band 8">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       </set>
+       <set comment="band 17">
+        <r>  0.0750  0.0018  0.0655  0.0008  0.0000  0.0609  0.0006  0.0021  0.0493 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0641  0.0740  0.0006  0.0014  0.0011  0.0229  0.0097  0.0007  0.0451 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1622  0.0002  0.0001  0.0311  0.0062  0.0002  0.0310  0.0096  0.0870 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1946  0.0247  0.0402  0.0032  0.0360  0.0124  0.0001  0.0413  0.0002 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0924  0.0051  0.0127  0.0054  0.0513  0.0123  0.0103  0.0672  0.0629 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0206  0.0018  0.0067  0.0343  0.0004  0.0215  0.0624  0.0123  0.0045 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0161  0.0055  0.0001  0.0394  0.0600  0.0150  0.0161  0.0001  0.0570 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0013  0.0073  0.0008  0.0023  0.0749  0.0085  0.0169  0.0309  0.0350 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0103  0.0040  0.0001  0.0373  0.0004  0.0251  0.0137  0.0402  0.0016 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0452  0.0080  0.0038  0.0162  0.0065  0.1887  0.0691  0.0012  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0058  0.0371  0.0060  0.0004  0.0534  0.0420  0.0157  0.0344  0.0263 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0037  0.0185  0.0035  0.0068  0.0770  0.0013  0.0008  0.1419  0.0018 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0024  0.0229  0.0501  0.0037  0.0069  0.0130  0.0501  0.0022  0.0134 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0037  0.0024  0.0108  0.0041  0.0213  0.0061  0.0050  0.0103  0.0278 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0086  0.0024  0.0021  0.0000  0.0125  0.0085  0.0022  0.0158  0.0016 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0019  0.0114  0.0086  0.0220  0.0127  0.0000  0.0029  0.0044  0.0048 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0068  0.0007  0.0021  0.0358  0.0232  0.0071  0.0010  0.0000  0.0156 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0355  0.0164  0.0087  0.0024  0.0085  0.0114  0.0000  0.0000  0.0260 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0022  0.0072  0.0385  0.0009  0.0001  0.0613  0.0050  0.0023  0.0013 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0077  0.0044  0.0027  0.0135  0.0078  0.0060  0.0003  0.0002  0.0160 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0399  0.0107  0.0052  0.0075  0.0080  0.0268  0.0323  0.0087 </r>
+       </set>
+      </set>
+      <set comment="kpoint 38">
+       <set comment="band 1">
+        <r>  0.0000  0.4314  0.4901  0.0657  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0589  0.0150  0.9142  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4976  0.4827  0.0081  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1100  0.0092  0.0144  0.0013  0.0001  0.0006  0.0001  0.0001  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0356  0.0426  0.0305  0.0026  0.0005  0.0269  0.0012  0.0006  0.0071 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0171  0.0057  0.0321  0.0348  0.0140  0.0000  0.0009  0.0436  0.0040 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0391  0.0286  0.0001  0.1087  0.0352  0.0008  0.0037  0.0002  0.0011 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0231  0.0074  0.0508  0.0150  0.0117  0.0000  0.0001  0.0289  0.0275 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0336  0.0659  0.0024  0.0361  0.0221  0.0001  0.0211  0.0011  0.0345 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0753  0.0151  0.0487  0.0106  0.0000  0.0572  0.0171  0.0000  0.0191 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0220  0.0684  0.0207  0.0093  0.0012  0.0661  0.0688  0.0021  0.0001 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0463  0.0032  0.0091  0.0661  0.0928  0.0029  0.0020  0.0392  0.0064 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0060  0.0000  0.0014  0.0249  0.0054  0.0001  0.0532  0.0621  0.0129 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0072  0.0004  0.0575  0.0000  0.0145  0.0019  0.0754  0.0077  0.0031 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1392  0.0494  0.0534  0.0076  0.0043  0.0152  0.0061  0.0316  0.0410 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1971  0.0266  0.0278  0.0049  0.0100  0.0001  0.0111  0.0013  0.0079 </r>
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+       <set comment="band 17">
+        <r>  0.1786  0.0307  0.0329  0.0030  0.0003  0.0022  0.0000  0.0056  0.0718 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0044  0.0323  0.0063  0.0000  0.0008  0.0876  0.0157  0.0000  0.0119 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1651  0.0002  0.0002  0.0263  0.0087  0.0005  0.0301  0.0128  0.0853 </r>
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+       <set comment="band 20">
+        <r>  0.1333  0.0356  0.0517  0.0135  0.0430  0.0089  0.0001  0.0494  0.0008 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0624  0.0094  0.0012  0.0120  0.0000  0.0003  0.0238  0.0376  0.0249 </r>
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+       <set comment="band 22">
+        <r>  0.0579  0.0063  0.0305  0.0143  0.0781  0.0105  0.0446  0.0246  0.0121 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0269  0.0101  0.0027  0.0434  0.0061  0.0370  0.0058  0.0027  0.0752 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0050  0.0014  0.0007  0.0000  0.0670  0.0055  0.0259  0.0374  0.0274 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0002  0.0017  0.0011  0.0425  0.0058  0.0006  0.0048  0.0067  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0760  0.0235  0.0029  0.0259  0.0046  0.2236  0.0351  0.0011  0.0057 </r>
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+       <set comment="band 27">
+        <r>  0.0057  0.0108  0.0089  0.0043  0.0752  0.0068  0.0373  0.0785  0.0322 </r>
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+       <set comment="band 28">
+        <r>  0.0012  0.0261  0.0013  0.0050  0.0638  0.0015  0.0212  0.1068  0.0161 </r>
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+       <set comment="band 29">
+        <r>  0.0007  0.0073  0.0069  0.0007  0.0194  0.0012  0.0468  0.0169  0.0437 </r>
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+       <set comment="band 30">
+        <r>  0.0048  0.0131  0.0345  0.0082  0.0032  0.0361  0.0192  0.0018  0.0008 </r>
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+       <set comment="band 31">
+        <r>  0.0145  0.0013  0.0012  0.0002  0.0242  0.0061  0.0040  0.0137  0.0000 </r>
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+       <set comment="band 32">
+        <r>  0.0007  0.0120  0.0112  0.0251  0.0071  0.0002  0.0006  0.0045  0.0035 </r>
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+       <set comment="band 33">
+        <r>  0.0246  0.0068  0.0053  0.0101  0.0013  0.0417  0.0001  0.0027  0.0005 </r>
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+       <set comment="band 34">
+        <r>  0.0001  0.0090  0.0071  0.0316  0.0227  0.0034  0.0025  0.0000  0.0357 </r>
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+       <set comment="band 35">
+        <r>  0.0097  0.0291  0.0535  0.0033  0.0015  0.0123  0.0000  0.0013  0.0006 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0099  0.0021  0.0004  0.0119  0.0151  0.0098  0.0023  0.0023  0.0264 </r>
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+       <set comment="band 37">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 16">
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+       </set>
+       <set comment="band 23">
+        <r>  0.0512  0.0015  0.0001  0.0097  0.0001  0.0219  0.0181  0.0142  0.0408 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0023  0.0035  0.0000  0.0002  0.0546  0.0001  0.0188  0.0137  0.0325 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0283  0.0164  0.0043  0.0455  0.0062  0.0373  0.0009  0.0000  0.0012 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0951  0.0125  0.0000  0.0426  0.0003  0.1642  0.0199  0.0000  0.0234 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0106  0.0009  0.0099  0.0092  0.1533  0.0027  0.0032  0.1681  0.0074 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0001  0.0016  0.0000  0.0106  0.0120  0.0004  0.0219  0.0261  0.0421 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0175  0.0051  0.0009  0.0000  0.0121  0.0431  0.0192  0.0091  0.0509 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0102  0.0046  0.0006  0.0029  0.0000  0.0397  0.0897  0.0059  0.0135 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0135  0.0013  0.0008  0.0033  0.0383  0.0129  0.0056  0.0156  0.0029 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0003  0.0403  0.0012  0.0328  0.0000  0.0000  0.0053  0.0001  0.0007 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0003  0.0026  0.0528  0.0012  0.0004  0.0000  0.0289  0.0111  0.0013 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0165  0.0006  0.0188  0.0322  0.0136  0.0000  0.0002  0.0022  0.0291 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0061  0.0633  0.0218  0.0139  0.0020  0.0041  0.0133  0.0025  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0056  0.0000  0.0200  0.0000  0.0090  0.0038  0.0009  0.0418  0.0326 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0086  0.0033  0.0029  0.0146  0.0434  0.0000  0.0507  0.0027  0.0035 </r>
+       </set>
+      </set>
+      <set comment="kpoint 41">
+       <set comment="band 1">
+        <r>  0.0000  0.4691  0.4986  0.0191  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0204  0.0029  0.9645  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4981  0.4861  0.0042  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0924  0.0169  0.0235  0.0012  0.0001  0.0018  0.0003  0.0001  0.0003 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0591  0.0375  0.0277  0.0019  0.0003  0.0163  0.0007  0.0003  0.0045 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0178  0.0107  0.0255  0.0349  0.0197  0.0002  0.0000  0.0361  0.0031 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0479  0.0176  0.0015  0.1208  0.0215  0.0020  0.0027  0.0022  0.0025 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0280  0.0169  0.0439  0.0158  0.0144  0.0003  0.0005  0.0241  0.0202 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0633  0.0397  0.0041  0.0480  0.0140  0.0022  0.0187  0.0025  0.0368 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0543  0.0373  0.0226  0.0039  0.0003  0.0454  0.0309  0.0000  0.0400 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0507  0.0212  0.0109  0.0050  0.0003  0.0846  0.1036  0.0008  0.0000 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0011  0.0109  0.1040  0.0016  0.0053  0.0006  0.0667  0.0005  0.0095 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0484  0.0154  0.0007  0.0498  0.1302  0.0001  0.0047  0.1037  0.0016 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0134  0.0272  0.0227  0.0039  0.0009  0.0258  0.0124  0.0081  0.0607 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0010  0.0619  0.0162  0.0014  0.0000  0.0078  0.0000  0.0382  0.0097 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4427  0.0284  0.0170  0.0034  0.0332  0.0297  0.0000  0.0058  0.0048 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0704  0.0093  0.0224  0.0002  0.0035  0.0051  0.0234  0.0406  0.0013 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0014  0.0052  0.0108  0.0026  0.0084  0.0684  0.0269  0.0073  0.0829 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1823  0.0035  0.0046  0.0017  0.0220  0.0184  0.0110  0.0311  0.0250 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0271  0.0242  0.0513  0.0695  0.0099  0.0067  0.0061  0.0240  0.0533 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0071  0.0200  0.0004  0.0116  0.0360  0.0006  0.0401  0.0002  0.0016 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0208  0.0621  0.0915  0.0279  0.0037  0.0019  0.0114  0.0264  0.0100 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0120  0.0165  0.0029  0.0052  0.0509  0.0000  0.0197  0.0099  0.0227 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0442  0.0000  0.0011  0.0032  0.0057  0.0136  0.0094  0.0088  0.0396 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0665  0.0190  0.0032  0.0405  0.0047  0.0571  0.0004  0.0007  0.0015 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0835  0.0062  0.0008  0.0491  0.0000  0.1361  0.0180  0.0003  0.0312 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0140  0.0025  0.0073  0.0072  0.1634  0.0012  0.0002  0.1538  0.0086 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0024  0.0005  0.0016  0.0154  0.0007  0.0029  0.0190  0.0425  0.0460 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0190  0.0029  0.0023  0.0016  0.0152  0.0762  0.0011  0.0001  0.0052 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0004  0.0048  0.0091  0.0024  0.0028  0.0046  0.1047  0.0122  0.0520 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0190  0.0022  0.0007  0.0085  0.0395  0.0072  0.0004  0.0163  0.0051 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0008  0.0311  0.0010  0.0303  0.0009  0.0013  0.0001  0.0019  0.0063 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0096  0.0040  0.0450  0.0000  0.0007  0.0044  0.0720  0.0104  0.0014 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0255  0.0021  0.0171  0.0231  0.0097  0.0001  0.0004  0.0040  0.0333 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0687  0.0059  0.0228  0.0028  0.0056  0.0184  0.0037  0.0001 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0018  0.0007  0.0294  0.0011  0.0087  0.0014  0.0021  0.0417  0.0232 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0091  0.0000  0.0009  0.0103  0.0468  0.0000  0.0475  0.0003  0.0033 </r>
+       </set>
+      </set>
+      <set comment="kpoint 42">
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+        <r>  0.0000  0.4773  0.4988  0.0105  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0133  0.0009  0.9735  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.4969  0.4877  0.0037  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.0843  0.0202  0.0271  0.0012  0.0001  0.0024  0.0004  0.0002  0.0004 </r>
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+       <set comment="band 5">
+        <r>  0.0684  0.0346  0.0253  0.0018  0.0003  0.0138  0.0006  0.0002  0.0038 </r>
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+       <set comment="band 6">
+        <r>  0.0179  0.0125  0.0236  0.0348  0.0216  0.0002  0.0000  0.0339  0.0027 </r>
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+       <set comment="band 7">
+        <r>  0.0498  0.0145  0.0024  0.1230  0.0179  0.0023  0.0024  0.0035  0.0029 </r>
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+       <set comment="band 8">
+        <r>  0.0288  0.0203  0.0408  0.0161  0.0154  0.0004  0.0011  0.0227  0.0183 </r>
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+       <set comment="band 9">
+        <r>  0.0688  0.0326  0.0060  0.0500  0.0119  0.0031  0.0175  0.0033  0.0379 </r>
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+       <set comment="band 10">
+        <r>  0.0465  0.0398  0.0153  0.0029  0.0004  0.0390  0.0412  0.0000  0.0477 </r>
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+       <set comment="band 11">
+        <r>  0.0662  0.0077  0.0027  0.0048  0.0002  0.0935  0.1211  0.0004  0.0000 </r>
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+       <set comment="band 12">
+        <r>  0.0031  0.0233  0.1295  0.0001  0.0003  0.0001  0.0296  0.0026  0.0033 </r>
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+       <set comment="band 13">
+        <r>  0.0463  0.0255  0.0001  0.0038  0.0498  0.0224  0.0097  0.0209  0.0607 </r>
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+       <set comment="band 14">
+        <r>  0.0108  0.0513  0.0081  0.0369  0.1019  0.0101  0.0066  0.0972  0.0067 </r>
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+       <set comment="band 15">
+        <r>  0.0004  0.0289  0.0189  0.0014  0.0000  0.0018  0.0076  0.0471  0.0004 </r>
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+       <set comment="band 16">
+        <r>  0.5037  0.0143  0.0165  0.0004  0.0326  0.0472  0.0007  0.0117  0.0047 </r>
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+       <set comment="band 17">
+        <r>  0.0237  0.0126  0.0060  0.0004  0.0076  0.0031  0.0339  0.0413  0.0038 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0146  0.0170  0.0065  0.0821  0.0176  0.0337  0.0554  0.0051  0.0784 </r>
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+       <set comment="band 22">
+        <r>  0.0007  0.0033  0.0282  0.0021  0.0180  0.0003  0.0239  0.0239  0.0044 </r>
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+       <set comment="band 23">
+        <r>  0.0031  0.0759  0.0594  0.0236  0.0293  0.0007  0.0006  0.0012  0.0234 </r>
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+       <set comment="band 24">
+        <r>  0.0344  0.0048  0.0087  0.0022  0.0044  0.0101  0.0088  0.0088  0.0221 </r>
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+       <set comment="band 25">
+        <r>  0.1086  0.0166  0.0011  0.0346  0.0038  0.0714  0.0002  0.0016  0.0011 </r>
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+       <set comment="band 26">
+        <r>  0.0651  0.0027  0.0021  0.0538  0.0001  0.1176  0.0169  0.0015  0.0374 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0026  0.0012  0.0129  0.0170  0.1298  0.0114  0.0037  0.1779  0.0019 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0007  0.0242  0.0019  0.0235  0.0033  0.0017  0.0166  0.0029  0.0242 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 2">
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+       <set comment="band 4">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
+        <r>  0.0034  0.0132  0.0000  0.0239  0.0088  0.0112  0.0067  0.0983  0.0066 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0334  0.0012  0.0015  0.0102  0.0413  0.0035  0.0047  0.0292  0.0001 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0017  0.0059  0.0241  0.0171  0.0011  0.0001  0.0406  0.0056  0.0356 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0010  0.0152  0.0002  0.0139  0.0045  0.0014  0.0728  0.0031  0.0603 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0316  0.0043  0.0141  0.0007  0.0057  0.0053  0.1193  0.0031  0.0028 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0307  0.0059  0.0007  0.0429  0.0061  0.0028  0.0079  0.0178  0.0178 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0071  0.0449  0.0027  0.0011  0.0000  0.0215  0.0007  0.0078  0.0261 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0008  0.0001  0.0194  0.0054  0.0142  0.0012  0.0499  0.0233  0.0130 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0031  0.0093  0.0005  0.0044  0.0403  0.0005  0.0077  0.0003  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 44">
+       <set comment="band 1">
+        <r>  0.0000  0.4892  0.4963  0.0011  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0041  0.0003  0.9834  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4942  0.4909  0.0033  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0533  0.0319  0.0391  0.0009  0.0002  0.0029  0.0006  0.0003  0.0004 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.1009  0.0231  0.0151  0.0020  0.0002  0.0111  0.0005  0.0001  0.0030 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0181  0.0161  0.0198  0.0348  0.0255  0.0003  0.0003  0.0296  0.0020 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0521  0.0092  0.0052  0.1255  0.0117  0.0027  0.0017  0.0069  0.0038 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0298  0.0272  0.0341  0.0164  0.0175  0.0006  0.0031  0.0199  0.0149 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0747  0.0207  0.0119  0.0523  0.0083  0.0043  0.0151  0.0054  0.0404 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0186  0.0278  0.0011  0.0009  0.0003  0.0158  0.0914  0.0000  0.0625 </r>
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+       <set comment="band 11">
+        <r>  0.1067  0.0086  0.0208  0.0053  0.0002  0.1080  0.0829  0.0001  0.0042 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0036  0.0252  0.1229  0.0004  0.0000  0.0148  0.0090  0.0031  0.0004 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0163  0.0849  0.0044  0.0007  0.0030  0.0292  0.0113  0.0001  0.0415 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0110  0.0153  0.0120  0.0088  0.1929  0.0006  0.0001  0.1750  0.0006 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2762  0.0087  0.0018  0.0055  0.0025  0.0380  0.0036  0.0410  0.0155 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2433  0.0037  0.0070  0.0042  0.0075  0.0293  0.0314  0.0038  0.0004 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0311  0.0001  0.0150  0.0067  0.0289  0.0017  0.0380  0.0248  0.0054 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0905  0.0136  0.0001  0.0532  0.0133  0.0019  0.0006  0.0004  0.0297 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0244  0.0234  0.0030  0.0006  0.0037  0.0008  0.0062  0.0039  0.0075 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0193  0.0910  0.1445  0.0008  0.0040  0.0047  0.0019  0.0324  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0321  0.0134  0.0004  0.0249  0.0173  0.0085  0.0688  0.0069  0.0280 </r>
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+       <set comment="band 22">
+        <r>  0.0078  0.0095  0.0000  0.0607  0.0205  0.0326  0.0150  0.0021  0.1542 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0072  0.0002  0.0006  0.0007  0.0103  0.0001  0.0011  0.0096  0.0028 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0052  0.0271  0.0279  0.0104  0.0002  0.0562  0.0056  0.0004  0.0080 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.1659  0.0060  0.0010  0.0270  0.0030  0.0862  0.0000  0.0027  0.0003 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0041  0.0405  0.0379  0.0006  0.0012  0.0229  0.0008  0.0001  0.0096 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0405  0.0003  0.0048  0.0667  0.0000  0.1000  0.0202  0.0042  0.0598 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0004  0.0090  0.0065  0.0057  0.0286  0.0143  0.0039  0.0065  0.0060 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0087  0.0058  0.0066  0.0169  0.1559  0.0023  0.0004  0.1791  0.0001 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0357  0.0004  0.0002  0.0132  0.0376  0.0026  0.0015  0.0309  0.0007 </r>
+       </set>
+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0007  0.0075  0.0006  0.0044  0.0014  0.0005  0.1790  0.0034  0.0952 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0063  0.0173  0.0104  0.0016  0.0045  0.0133  0.0039  0.0287  0.0194 </r>
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+       <set comment="band 36">
+        <r>  0.0089  0.0063  0.0008  0.0047  0.0156  0.0167  0.0702  0.0023  0.0325 </r>
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+       <set comment="band 37">
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+       <set comment="band 13">
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+        <r>  0.0000  0.0000  0.0042  0.0000  0.0000  0.0056  0.0000  0.0003  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 47">
+       <set comment="band 1">
+        <r>  0.0000  0.2110  0.2100  0.5672  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.4917  0.4966  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.2856  0.2817  0.4211  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1313  0.0002  0.0002  0.0014  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0000  0.0250  0.0250  0.0000  0.0573  0.0000  0.0049  0.0573  0.0016 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0034  0.0221  0.0221  0.0201  0.0600  0.0007  0.0004  0.0600  0.0011 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0003  0.0150  0.0150  0.0003  0.0000  0.1583  0.0003  0.0000  0.0009 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0000  0.0012  0.0012  0.0000  0.0103  0.0000  0.0597  0.0103  0.0199 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0094  0.0097  0.0097  0.1470  0.0046  0.0071  0.0102  0.0046  0.0307 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0309  0.0376  0.0377  0.1092  0.0055  0.0140  0.0070  0.0055  0.0211 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0000  0.1418  0.1418  0.0000  0.0101  0.0000  0.0001  0.0101  0.0000 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0000  0.0898  0.0898  0.0384  0.0130  0.0053  0.0112  0.0130  0.0337 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0000  0.0070  0.0070  0.0000  0.0112  0.0000  0.0035  0.0112  0.0012 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0050  0.0013  0.0013  0.0088  0.0118  0.0024  0.0057  0.0118  0.0171 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0039  0.0039  0.0000  0.0060  0.0000  0.0334  0.0060  0.0111 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.5998  0.0034  0.0034  0.0296  0.0003  0.0000  0.0002  0.0003  0.0005 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0467  0.0002  0.0002  0.0451  0.0001  0.0000  0.0488  0.0001  0.1464 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0000  0.0050  0.0050  0.0000  0.0001  0.0000  0.2288  0.0001  0.0762 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.3864  0.0041  0.0041  0.0011  0.0001  0.0000  0.0129  0.0001  0.0388 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0516  0.0396  0.0396  0.0009  0.0031  0.0012  0.0001  0.0031  0.0004 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0000  0.0438  0.0438  0.0000  0.0028  0.0000  0.0180  0.0028  0.0060 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0587  0.0029  0.0029  0.0434  0.0001  0.0001  0.0201  0.0001  0.0603 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.2331  0.0023  0.0023  0.0230  0.0002  0.0000  0.0005  0.0002  0.0014 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0002  0.0073  0.0073  0.0011  0.0785  0.3113  0.0000  0.0786  0.0000 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0000  0.0090  0.0090  0.0000  0.2611  0.0000  0.0000  0.2609  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0002  0.0026  0.0026  0.0026  0.1753  0.1856  0.0000  0.1755  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0001  0.0001  0.0011  0.0013  0.0001  0.0271  0.0013  0.0812 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0003  0.0000  0.0904  0.0003  0.0301 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0001  0.0009  0.0009  0.0004  0.0048  0.0510  0.0012  0.0048  0.0036 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0006  0.0006  0.0012  0.0005  0.0063  0.0081  0.0005  0.0243 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0033  0.0000  0.0000  0.0033  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0021  0.0021  0.0000  0.0039  0.0000  0.0388  0.0039  0.0129 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0020  0.0020  0.0006  0.0044  0.0040  0.0011  0.0044  0.0033 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0001  0.0002  0.0002  0.0011  0.0012  0.0000  0.0014  0.0012  0.0043 </r>
+       </set>
+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0025  0.0025  0.0000  0.0007  0.0000  0.0032  0.0007  0.0011 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0022  0.0001  0.0001  0.0359  0.0036  0.0000  0.0080  0.0035  0.0245 </r>
+       </set>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 24">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 7">
+        <r>  0.0383  0.0471  0.0001  0.0790  0.0428  0.0004  0.0047  0.0002  0.0002 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0157  0.0000  0.0312  0.0254  0.0059  0.0015  0.0000  0.0323  0.0477 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0075  0.0680  0.0529  0.0012  0.0275  0.0232  0.0047  0.0046  0.0265 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0802  0.0083  0.0285  0.0469  0.0143  0.0294  0.0393  0.0008  0.0001 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0020  0.0882  0.0089  0.0444  0.0196  0.0291  0.0550  0.0116  0.0027 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0672  0.0127  0.0155  0.0212  0.0450  0.0413  0.0090  0.0106  0.0052 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0173  0.0000  0.0078  0.0397  0.0109  0.0001  0.0269  0.0666  0.0072 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0456  0.0069  0.0263  0.0025  0.0213  0.0000  0.0626  0.0036  0.0014 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2034  0.0199  0.0283  0.0176  0.0040  0.0016  0.0129  0.0385  0.0374 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1850  0.0209  0.0133  0.0065  0.0034  0.0118  0.0479  0.0011  0.0286 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0187  0.0014  0.1085  0.0003  0.0000  0.0505  0.0017  0.0057  0.0203 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0683  0.0658  0.0009  0.0029  0.0016  0.0157  0.0108  0.0013  0.0743 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1460  0.0001  0.0001  0.0429  0.0058  0.0000  0.0283  0.0110  0.0661 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.2315  0.0200  0.0455  0.0076  0.0281  0.0174  0.0001  0.0305  0.0001 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.1100  0.0020  0.0000  0.0217  0.0268  0.0038  0.0123  0.0644  0.0153 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0031  0.0016  0.0089  0.0025  0.0284  0.0379  0.0547  0.0193  0.0762 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0273  0.0052  0.0008  0.0195  0.0836  0.0227  0.0294  0.0007  0.0574 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0006  0.0025  0.0004  0.0065  0.0162  0.0130  0.0004  0.0045  0.0067 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0190  0.0074  0.0000  0.0673  0.0000  0.1259  0.0205  0.0582  0.0070 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0008  0.0383  0.0008  0.0000  0.0210  0.0024  0.0821  0.0327  0.0300 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0107  0.0241  0.0111  0.0002  0.1382  0.1071  0.0056  0.0631  0.0034 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0117  0.0212  0.0012  0.0049  0.0179  0.0022  0.0059  0.0895  0.0003 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0028  0.0091  0.0538  0.0144  0.0063  0.0144  0.0497  0.0000  0.0038 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0075  0.0116  0.0139  0.0009  0.0125  0.0041  0.0029  0.0039  0.0058 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0002  0.0001  0.0021  0.0007  0.0039  0.0109  0.0022  0.0264  0.0373 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0018  0.0197  0.0124  0.0135  0.0188  0.0001  0.0033  0.0008  0.0093 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0032  0.0000  0.0000  0.0309  0.0520  0.0028  0.0000  0.0000  0.0238 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0174  0.0007  0.0178  0.0031  0.0031  0.0039  0.0022  0.0041  0.0069 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0383  0.0000  0.0000  0.0012  0.0001  0.0826  0.0033  0.0026  0.0024 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0139  0.0157  0.0184  0.0094  0.0002  0.0043  0.0001  0.0149  0.0171 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0004  0.0243  0.0002  0.0079  0.0050  0.0067  0.0334  0.0551  0.0015 </r>
+       </set>
+      </set>
+      <set comment="kpoint 51">
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+        <r>  0.0000  0.3729  0.4850  0.1293  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1583  0.0138  0.8160  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4567  0.4889  0.0427  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1111  0.0071  0.0144  0.0023  0.0001  0.0005  0.0001  0.0002  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0269  0.0456  0.0244  0.0060  0.0008  0.0291  0.0008  0.0017  0.0084 </r>
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+       <set comment="band 6">
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+       </set>
+       <set comment="band 7">
+        <r>  0.0426  0.0412  0.0003  0.0849  0.0376  0.0009  0.0043  0.0006  0.0004 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0221  0.0006  0.0371  0.0261  0.0079  0.0003  0.0000  0.0315  0.0407 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0001  0.0812  0.0313  0.0100  0.0294  0.0117  0.0075  0.0040  0.0358 </r>
+       </set>
+       <set comment="band 10">
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+       </set>
+       <set comment="band 11">
+        <r>  0.0004  0.0828  0.0093  0.0316  0.0137  0.0467  0.0708  0.0089  0.0019 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0717  0.0018  0.0168  0.0286  0.0604  0.0263  0.0031  0.0160  0.0069 </r>
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+       <set comment="band 13">
+        <r>  0.0159  0.0001  0.0052  0.0344  0.0112  0.0002  0.0373  0.0714  0.0085 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0131  0.0014  0.0723  0.0004  0.0155  0.0012  0.0770  0.0020  0.0009 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.1014  0.0002  0.0352  0.0026  0.0001  0.0536  0.0061  0.0029  0.0764 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
+        <r>  0.0141  0.0113  0.0018  0.0094  0.0027  0.0497  0.0037  0.0160  0.1136 </r>
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
+        <r>  0.0110  0.0331  0.0149  0.0026  0.0762  0.0396  0.0166  0.0473  0.0266 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0000  0.0004  0.0020  0.0038  0.0012  0.0156  0.0001  0.0294  0.0262 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 13">
+        <r>  0.0244  0.0078  0.0071  0.0205  0.0180  0.0000  0.0746  0.0713  0.0090 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0045  0.0020  0.1140  0.0053  0.0008  0.0060  0.0104  0.0109  0.0046 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0028  0.0808  0.0021  0.0006  0.0046  0.0293  0.0170  0.0235  0.0750 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3394  0.0240  0.0067  0.0099  0.0356  0.0077  0.0014  0.0010  0.0078 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1607  0.0127  0.0367  0.0030  0.0006  0.0055  0.0104  0.0423  0.0045 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0016  0.0022  0.0000  0.0004  0.0027  0.0810  0.0236  0.0005  0.0692 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1573  0.0000  0.0000  0.0238  0.0126  0.0081  0.0176  0.0224  0.0462 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0483  0.0446  0.0762  0.0502  0.0241  0.0015  0.0001  0.0337  0.0058 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0171  0.0162  0.0000  0.0033  0.0347  0.0000  0.0424  0.0007  0.0066 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.1212  0.0251  0.0581  0.0383  0.0389  0.0031  0.0041  0.0347  0.0073 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0252  0.0043  0.0005  0.0000  0.0037  0.0219  0.0133  0.0170  0.0671 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0244  0.0022  0.0004  0.0012  0.0668  0.0142  0.0187  0.0294  0.0143 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0320  0.0266  0.0023  0.0140  0.0006  0.0727  0.0075  0.0001  0.0178 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0394  0.0114  0.0011  0.0671  0.0042  0.1193  0.0341  0.0001  0.0319 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0265  0.0000  0.0167  0.0134  0.1195  0.0100  0.0071  0.1415  0.0105 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0036  0.0256  0.0019  0.0023  0.0100  0.0116  0.0324  0.0302  0.0614 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0032  0.0000  0.0001  0.0006  0.0334  0.0012  0.0321  0.0061  0.0363 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0333  0.0001  0.0007  0.0000  0.0095  0.0229  0.0407  0.0050  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0028  0.0000  0.0073  0.0060  0.0533  0.0218  0.0274  0.0020 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0004  0.0430  0.0033  0.0299  0.0036  0.0029  0.0073  0.0052  0.0016 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0001  0.0006  0.0434  0.0021  0.0043  0.0005  0.0257  0.0090  0.0006 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0042  0.0010  0.0173  0.0426  0.0214  0.0001  0.0002  0.0010  0.0239 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0271  0.0379  0.0104  0.0039  0.0079  0.0084  0.0029  0.0165  0.0002 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0002  0.0006  0.0266  0.0006  0.0122  0.0108  0.0013  0.0163  0.0334 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0178  0.0079  0.0047  0.0057  0.0474  0.0000  0.0607  0.0000  0.0009 </r>
+       </set>
+      </set>
+      <set comment="kpoint 54">
+       <set comment="band 1">
+        <r>  0.0000  0.4405  0.5008  0.0456  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0608  0.0034  0.9236  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4863  0.4833  0.0187  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0946  0.0140  0.0235  0.0022  0.0002  0.0015  0.0004  0.0003  0.0002 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0519  0.0411  0.0255  0.0037  0.0006  0.0178  0.0005  0.0006  0.0052 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0301  0.0077  0.0295  0.0405  0.0134  0.0001  0.0000  0.0305  0.0038 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0524  0.0268  0.0026  0.0960  0.0248  0.0024  0.0030  0.0031  0.0015 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0324  0.0074  0.0357  0.0275  0.0119  0.0002  0.0012  0.0263  0.0296 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0282  0.0572  0.0113  0.0418  0.0239  0.0003  0.0156  0.0056  0.0372 </r>
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+       <set comment="band 10">
+        <r>  0.0708  0.0263  0.0207  0.0119  0.0000  0.0475  0.0316  0.0000  0.0248 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0327  0.0320  0.0041  0.0116  0.0021  0.0831  0.1182  0.0024  0.0006 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0156  0.0004  0.0795  0.0143  0.0462  0.0017  0.0195  0.0062  0.0131 </r>
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+       <set comment="band 13">
+        <r>  0.0655  0.0241  0.0151  0.0265  0.0673  0.0006  0.0382  0.0758  0.0000 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0020  0.0007  0.0589  0.0111  0.0002  0.0100  0.0065  0.0338  0.0241 </r>
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+       <set comment="band 15">
+        <r>  0.0027  0.0831  0.0024  0.0001  0.0034  0.0255  0.0090  0.0212  0.0550 </r>
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+       <set comment="band 16">
+        <r>  0.4106  0.0221  0.0151  0.0068  0.0420  0.0225  0.0003  0.0074  0.0055 </r>
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+       <set comment="band 17">
+        <r>  0.0961  0.0106  0.0189  0.0004  0.0017  0.0081  0.0235  0.0519  0.0000 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.1659  0.0014  0.0029  0.0159  0.0112  0.0297  0.0070  0.0224  0.0142 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0121  0.0285  0.0007  0.0161  0.0425  0.0003  0.0392  0.0001  0.0026 </r>
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+       <set comment="band 22">
+        <r>  0.0680  0.0483  0.0830  0.0367  0.0198  0.0025  0.0045  0.0320  0.0085 </r>
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+       <set comment="band 23">
+        <r>  0.0366  0.0001  0.0009  0.0003  0.0045  0.0120  0.0122  0.0110  0.0473 </r>
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0100  0.0011  0.0005  0.0040  0.0001  0.0363  0.0045  0.0215  0.0721 </r>
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+       <set comment="band 29">
+        <r>  0.0170  0.0005  0.0003  0.0005  0.0395  0.0168  0.0271  0.0001  0.0001 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 12">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 11">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0018  0.0090  0.0165  0.0003  0.0192  0.0012  0.0004  0.0010  0.0344 </r>
+       </set>
+       <set comment="band 20">
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+       </set>
+       <set comment="band 21">
+        <r>  0.0030  0.0002  0.0011  0.0848  0.0167  0.0590  0.0385  0.0130  0.0695 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0049  0.0026  0.0214  0.0019  0.0193  0.0022  0.0170  0.0231  0.0078 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0086  0.0011  0.0000  0.0085  0.0253  0.0012  0.0023  0.0049  0.0332 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0209  0.0645  0.0683  0.0171  0.0179  0.0156  0.0110  0.0003  0.0001 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.1484  0.0280  0.0001  0.0046  0.0026  0.1103  0.0006  0.0055  0.0024 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0139  0.0023  0.0045  0.0698  0.0004  0.0765  0.0255  0.0032  0.0605 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0310  0.0147  0.0083  0.0001  0.0144  0.0223  0.0033  0.0090  0.0324 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0156  0.0007  0.0178  0.0195  0.1245  0.0256  0.0018  0.1474  0.0008 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0043  0.0037  0.0010  0.0044  0.0286  0.0114  0.0093  0.0093  0.0088 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0285  0.0050  0.0014  0.0017  0.0454  0.0098  0.0053  0.0479  0.0006 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0004  0.0003  0.0217  0.0124  0.0009  0.0001  0.0485  0.0018  0.0610 </r>
+       </set>
+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0203  0.0100  0.0050  0.0000  0.0010  0.0011  0.1102  0.0221  0.0081 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0083  0.0377  0.0012  0.0029  0.0029  0.0278  0.0239  0.0011  0.0075 </r>
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 37">
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+       </set>
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+       <set comment="band 2">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 25">
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+       <set comment="band 28">
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+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0000  0.0019  0.0000  0.0000  0.2370  0.0000  0.2895  0.0000 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0000  0.0000  0.0012  0.0000  0.0000  0.0001  0.0000  0.0168  0.0000 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 11">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0108  0.0076  0.0031  0.0293  0.0778  0.0026  0.0004  0.0004  0.0090 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0089  0.0012  0.0033  0.0119  0.0004  0.0008  0.0002  0.0032  0.0043 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0208  0.0007  0.0013  0.0022  0.0000  0.0794  0.0019  0.0090  0.0062 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0383  0.0115  0.0031  0.0001  0.0000  0.0005  0.0028  0.0441  0.0126 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0027  0.0020  0.0288  0.0056  0.0009  0.0067  0.0170  0.0301  0.0003 </r>
+       </set>
+      </set>
+      <set comment="kpoint 63">
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+        <r>  0.0000  0.3317  0.4886  0.1669  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2632  0.0053  0.7194  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3929  0.4938  0.1016  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1071  0.0070  0.0173  0.0036  0.0001  0.0006  0.0002  0.0003  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0221  0.0476  0.0173  0.0110  0.0009  0.0263  0.0004  0.0033  0.0090 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0454  0.0005  0.0460  0.0354  0.0080  0.0006  0.0007  0.0290  0.0031 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0482  0.0471  0.0011  0.0724  0.0340  0.0015  0.0041  0.0015  0.0002 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0178  0.0002  0.0232  0.0337  0.0054  0.0009  0.0003  0.0291  0.0516 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0216  0.0678  0.0579  0.0001  0.0230  0.0261  0.0000  0.0064  0.0263 </r>
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+       <set comment="band 10">
+        <r>  0.0685  0.0112  0.0052  0.0536  0.0213  0.0233  0.0489  0.0035  0.0015 </r>
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+       <set comment="band 11">
+        <r>  0.0043  0.0720  0.0014  0.0408  0.0252  0.0301  0.0632  0.0143  0.0051 </r>
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+       <set comment="band 12">
+        <r>  0.0799  0.0097  0.0232  0.0090  0.0438  0.0498  0.0246  0.0101  0.0050 </r>
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+       <set comment="band 13">
+        <r>  0.0215  0.0012  0.0038  0.0279  0.0122  0.0010  0.0345  0.0727  0.0085 </r>
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+       <set comment="band 14">
+        <r>  0.0007  0.0007  0.1209  0.0006  0.0049  0.0017  0.0620  0.0001  0.0000 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.3065  0.0358  0.0005  0.0200  0.0345  0.0037  0.0005  0.0018  0.0002 </r>
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+       <set comment="band 16">
+        <r>  0.0386  0.0206  0.0307  0.0024  0.0010  0.0200  0.0230  0.0537  0.0601 </r>
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+       <set comment="band 17">
+        <r>  0.0948  0.0022  0.0241  0.0063  0.0000  0.0389  0.0087  0.0074  0.1037 </r>
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+       <set comment="band 18">
+        <r>  0.0618  0.0487  0.0026  0.0009  0.0034  0.0394  0.0123  0.0061  0.0028 </r>
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+       <set comment="band 19">
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+       <set comment="band 20">
+        <r>  0.1095  0.0426  0.0788  0.0360  0.0266  0.0134  0.0000  0.0280  0.0004 </r>
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+       <set comment="band 21">
+        <r>  0.0565  0.0049  0.0001  0.0001  0.0175  0.0007  0.0511  0.0040  0.0028 </r>
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+       <set comment="band 22">
+        <r>  0.1620  0.0009  0.0199  0.0255  0.0925  0.0025  0.0066  0.0205  0.0006 </r>
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+       <set comment="band 23">
+        <r>  0.0003  0.0052  0.0026  0.0042  0.0091  0.0252  0.0066  0.0325  0.0995 </r>
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+       <set comment="band 24">
+        <r>  0.0149  0.0266  0.0009  0.0002  0.0153  0.0955  0.0006  0.0556  0.0021 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0000  0.0025  0.0005  0.0243  0.0319  0.0004  0.0137  0.0294  0.0717 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0093  0.0042  0.0017  0.0469  0.0373  0.0954  0.0889  0.0013  0.0097 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0225  0.0242  0.0233  0.0079  0.0883  0.0368  0.0158  0.0580  0.0200 </r>
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+       <set comment="band 28">
+        <r>  0.0117  0.0338  0.0005  0.0042  0.0115  0.0055  0.0043  0.0727  0.0122 </r>
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+       <set comment="band 29">
+        <r>  0.0101  0.0106  0.0003  0.0181  0.0166  0.0166  0.0109  0.0076  0.0022 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0086  0.0118  0.0269  0.0049  0.0000  0.0200  0.0825  0.0125  0.0025 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0113  0.0002  0.0055  0.0301  0.0610  0.0005  0.0013  0.0013  0.0211 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+       <set comment="band 2">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 14">
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+       <set comment="band 36">
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+       <set comment="band 27">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+      <set comment="kpoint 66">
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+        <r>  0.0000  0.4199  0.5067  0.0602  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1069  0.0007  0.8802  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4608  0.4802  0.0473  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0893  0.0139  0.0269  0.0034  0.0002  0.0017  0.0005  0.0005  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0520  0.0424  0.0216  0.0059  0.0008  0.0163  0.0003  0.0009  0.0051 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0430  0.0065  0.0298  0.0419  0.0111  0.0001  0.0000  0.0244  0.0036 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0572  0.0308  0.0050  0.0809  0.0231  0.0033  0.0026  0.0048  0.0010 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0330  0.0043  0.0267  0.0371  0.0108  0.0001  0.0027  0.0252  0.0361 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0041  0.0744  0.0249  0.0262  0.0291  0.0009  0.0062  0.0093  0.0469 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0810  0.0111  0.0072  0.0280  0.0009  0.0425  0.0471  0.0011  0.0103 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0279  0.0219  0.0027  0.0194  0.0049  0.0792  0.1388  0.0024  0.0024 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0097  0.0307  0.0991  0.0016  0.0034  0.0053  0.0087  0.0213  0.0016 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0958  0.0066  0.0170  0.0186  0.0964  0.0090  0.0056  0.0416  0.0102 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0001  0.0034  0.0435  0.0156  0.0038  0.0096  0.0212  0.0521  0.0251 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0015  0.0757  0.0050  0.0000  0.0086  0.0314  0.0090  0.0227  0.0522 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4466  0.0071  0.0135  0.0053  0.0505  0.0311  0.0000  0.0194  0.0087 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0319  0.0191  0.0004  0.0003  0.0017  0.0134  0.0449  0.0627  0.0034 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1081  0.0002  0.0100  0.0051  0.0153  0.0076  0.0173  0.0022  0.1044 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0701  0.0116  0.0365  0.0379  0.0023  0.0385  0.0006  0.0147  0.0001 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0133  0.0027  0.0313  0.0203  0.0002  0.0230  0.0004  0.0137  0.0280 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0047  0.0495  0.0110  0.0509  0.0456  0.0049  0.0372  0.0023  0.0001 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0135  0.0001  0.0004  0.0110  0.0107  0.0057  0.0111  0.0110  0.0440 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0764  0.0442  0.0941  0.0287  0.0166  0.0000  0.0007  0.0272  0.0005 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0509  0.0001  0.0018  0.0004  0.0681  0.0144  0.0201  0.0243  0.0100 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0694  0.0477  0.0000  0.0005  0.0020  0.1208  0.0092  0.0050  0.0135 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0012  0.0021  0.0070  0.0651  0.0018  0.0424  0.0371  0.0012  0.0718 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0624  0.0004  0.0116  0.0109  0.1139  0.0193  0.0004  0.1301  0.0087 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0149  0.0000  0.0032  0.0036  0.0036  0.0560  0.0013  0.0135  0.0488 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0163  0.0033  0.0002  0.0055  0.0549  0.0015  0.0164  0.0013  0.0038 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0011  0.0011  0.0077  0.0021  0.0025  0.0029  0.0440  0.0049  0.0123 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0210  0.0065  0.0122  0.0000  0.0265  0.0243  0.0440  0.0465 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0213  0.0179  0.0000  0.0163  0.0025  0.0011  0.0224  0.0314  0.0013 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0050  0.0350  0.0109  0.0099  0.0018  0.0002  0.0535  0.0144  0.0021 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0087  0.0013  0.0065  0.0460  0.0084  0.0007  0.0001  0.0020  0.0204 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0002  0.0192  0.0232  0.0021  0.0093  0.0123  0.0406  0.0089  0.0003 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0187  0.0042  0.0316  0.0093  0.0333  0.0138  0.0098  0.0001  0.0167 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0134  0.0001  0.0017  0.0004  0.0478  0.0001  0.0527  0.0014  0.0009 </r>
+       </set>
+      </set>
+      <set comment="kpoint 67">
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+        <r>  0.0000  0.4436  0.5084  0.0348  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0757  0.0001  0.9119  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.4682  0.4790  0.0410  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0812  0.0169  0.0308  0.0033  0.0003  0.0023  0.0007  0.0005  0.0002 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0623  0.0394  0.0201  0.0055  0.0008  0.0138  0.0002  0.0007  0.0043 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0430  0.0089  0.0261  0.0426  0.0125  0.0002  0.0000  0.0225  0.0034 </r>
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+       <set comment="band 7">
+        <r>  0.0592  0.0263  0.0070  0.0825  0.0200  0.0038  0.0021  0.0064  0.0014 </r>
+       </set>
+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0131  0.0600  0.0227  0.0365  0.0266  0.0000  0.0097  0.0111  0.0444 </r>
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+       <set comment="band 10">
+        <r>  0.0663  0.0237  0.0053  0.0174  0.0000  0.0384  0.0499  0.0006  0.0217 </r>
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+       <set comment="band 11">
+        <r>  0.0560  0.0031  0.0178  0.0153  0.0013  0.0786  0.1339  0.0001  0.0013 </r>
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0827  0.0077  0.0250  0.0155  0.1111  0.0048  0.0011  0.0508  0.0141 </r>
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+       <set comment="band 14">
+        <r>  0.0004  0.0350  0.0122  0.0119  0.0019  0.0266  0.0373  0.0326  0.0547 </r>
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+       <set comment="band 15">
+        <r>  0.0010  0.0480  0.0213  0.0007  0.0112  0.0160  0.0000  0.0537  0.0117 </r>
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+       <set comment="band 16">
+        <r>  0.4693  0.0007  0.0066  0.0002  0.0473  0.0457  0.0027  0.0298  0.0097 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0005  0.0003  0.0389  0.0144  0.0077  0.0007  0.0000  0.0050  0.0182 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0108  0.0000  0.0005  0.0154  0.0120  0.0020  0.0100  0.0084  0.0304 </r>
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+       <set comment="band 23">
+        <r>  0.0149  0.0447  0.0878  0.0157  0.0000  0.0041  0.0009  0.0214  0.0033 </r>
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+       <set comment="band 24">
+        <r>  0.0510  0.0120  0.0176  0.0050  0.0701  0.0086  0.0228  0.0092  0.0097 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0002  0.0018  0.0080  0.0657  0.0001  0.0363  0.0346  0.0005  0.0735 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0740  0.0034  0.0026  0.0048  0.1033  0.0095  0.0006  0.1158  0.0197 </r>
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+       <set comment="band 28">
+        <r>  0.0020  0.0029  0.0172  0.0063  0.0177  0.0653  0.0031  0.0261  0.0246 </r>
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+       <set comment="band 29">
+        <r>  0.0145  0.0002  0.0001  0.0017  0.0547  0.0001  0.0117  0.0001  0.0035 </r>
+       </set>
+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0281  0.0019  0.0002  0.0057  0.0004  0.0013  0.0284  0.0400  0.0007 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 12">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+        <r>  0.0613  0.0184  0.0120  0.0842  0.0146  0.0043  0.0012  0.0101  0.0022 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0375  0.0127  0.0188  0.0384  0.0158  0.0005  0.0069  0.0194  0.0284 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0244  0.0388  0.0270  0.0453  0.0204  0.0014  0.0128  0.0152  0.0411 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0240  0.0299  0.0000  0.0044  0.0005  0.0154  0.0811  0.0004  0.0426 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.1030  0.0098  0.0450  0.0162  0.0001  0.0828  0.0557  0.0004  0.0009 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0036  0.0258  0.0719  0.0031  0.0027  0.0393  0.0441  0.0143  0.0000 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0190  0.0475  0.0147  0.0012  0.0259  0.0421  0.0177  0.0049  0.0606 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0221  0.0487  0.0271  0.0079  0.1343  0.0030  0.0049  0.1114  0.0001 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1899  0.0016  0.0109  0.0054  0.0129  0.0271  0.0002  0.0768  0.0157 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1890  0.0074  0.0044  0.0066  0.0001  0.0185  0.0358  0.0069  0.0002 </r>
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+       <set comment="band 17">
+        <r>  0.1235  0.0012  0.0225  0.0005  0.0431  0.0089  0.0209  0.0042  0.0044 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1742  0.0108  0.0000  0.0046  0.0053  0.0015  0.0112  0.0008  0.0719 </r>
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+       <set comment="band 19">
+        <r>  0.0321  0.0716  0.0214  0.0199  0.0179  0.0000  0.0001  0.0005  0.0188 </r>
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+       <set comment="band 20">
+        <r>  0.0019  0.0237  0.0621  0.0163  0.0005  0.0001  0.0247  0.0712  0.0003 </r>
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+       <set comment="band 21">
+        <r>  0.0012  0.0052  0.0216  0.1184  0.0055  0.0370  0.0376  0.0116  0.0609 </r>
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+       <set comment="band 22">
+        <r>  0.0015  0.0009  0.0112  0.0111  0.0411  0.0019  0.0000  0.0026  0.0234 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0021  0.0017  0.0017  0.0000  0.0324  0.0004  0.0031  0.0111  0.0007 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0021  0.0070  0.0310  0.0224  0.0001  0.0004  0.0092  0.0000  0.0415 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.0569  0.0134  0.0023  0.0078  0.0330  0.0000  0.0504  0.0003  0.0008 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0088  0.0036  0.0006  0.0021  0.0002  0.0127  0.0006  0.0079  0.0724 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.1893  0.0007  0.0344  0.0185  0.0932  0.0015  0.0040  0.0232  0.0031 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0069  0.0351  0.0001  0.0154  0.0041  0.1112  0.0003  0.0897  0.0039 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0013  0.0002  0.0000  0.0013  0.0685  0.0318  0.0501  0.0225  0.0477 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0006  0.0036  0.0023  0.0309  0.0227  0.0306  0.0460  0.0037  0.0823 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0430  0.0154  0.0292  0.0153  0.0831  0.0344  0.0179  0.0580  0.0066 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0123  0.0231  0.0002  0.0005  0.0011  0.0167  0.0091  0.0399  0.0092 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0036  0.0336  0.0001  0.0429  0.0048  0.0221  0.0017  0.0181  0.0034 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0197  0.0047  0.0087  0.0040  0.0000  0.0303  0.1014  0.0179  0.0013 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0083  0.0004  0.0045  0.0000  0.0079  0.0100  0.0000  0.0122  0.0464 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0040  0.0088  0.0004  0.0088  0.0002  0.0136  0.0015  0.0162  0.0251 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0049  0.0141  0.0151  0.0005  0.0002  0.0189  0.0013  0.0194  0.0063 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0033  0.0158  0.0144  0.0361  0.0661  0.0014  0.0090  0.0001  0.0073 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0178  0.0003  0.0035  0.0136  0.0017  0.0069  0.0005  0.0336  0.0005 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0048  0.0164  0.0240  0.0001  0.0001  0.0250  0.0001  0.0001  0.0029 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0174  0.0039  0.0310  0.0021  0.0566  0.0011  0.0356  0.0039  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 76">
+       <set comment="band 1">
+        <r>  0.0000  0.3251  0.5030  0.1589  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2935  0.0011  0.6933  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3692  0.4835  0.1356  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0970  0.0089  0.0235  0.0050  0.0002  0.0010  0.0004  0.0006  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0263  0.0486  0.0144  0.0138  0.0010  0.0205  0.0002  0.0032  0.0077 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0613  0.0007  0.0420  0.0350  0.0081  0.0004  0.0002  0.0216  0.0026 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0560  0.0448  0.0038  0.0656  0.0273  0.0031  0.0032  0.0035  0.0002 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0190  0.0001  0.0170  0.0404  0.0055  0.0005  0.0014  0.0252  0.0555 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0334  0.0695  0.0496  0.0017  0.0203  0.0260  0.0024  0.0071  0.0268 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0517  0.0122  0.0001  0.0540  0.0253  0.0184  0.0569  0.0085  0.0037 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0021  0.0579  0.0011  0.0369  0.0244  0.0376  0.0756  0.0140  0.0077 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.1279  0.0004  0.0065  0.0044  0.0567  0.0454  0.0651  0.0258  0.0027 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0098  0.0148  0.0226  0.0068  0.0026  0.0113  0.0219  0.0477  0.0100 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0000  0.0025  0.1361  0.0139  0.0018  0.0011  0.0003  0.0170  0.0031 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.3168  0.0406  0.0110  0.0138  0.0588  0.0328  0.0012  0.0234  0.0022 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0465  0.0321  0.0010  0.0043  0.0000  0.0149  0.0232  0.0082  0.1019 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0290  0.0073  0.0043  0.0091  0.0003  0.0329  0.0454  0.0577  0.0525 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1942  0.0068  0.0101  0.0134  0.0104  0.0022  0.0055  0.0032  0.0419 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0438  0.0016  0.0001  0.0187  0.0015  0.0522  0.0002  0.0267  0.0009 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0096  0.0417  0.0898  0.0496  0.0074  0.0010  0.0003  0.0099  0.0019 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0368  0.0341  0.0071  0.0208  0.0445  0.0000  0.0444  0.0000  0.0021 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0125  0.0008  0.0013  0.0052  0.0012  0.0068  0.0037  0.0060  0.0570 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.1766  0.0035  0.0580  0.0226  0.0685  0.0000  0.0014  0.0285  0.0029 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0294  0.0397  0.0000  0.0126  0.0169  0.0969  0.0022  0.0718  0.0004 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0027  0.0083  0.0001  0.0006  0.0574  0.0579  0.0444  0.0048  0.0299 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0003  0.0006  0.0055  0.0332  0.0081  0.0149  0.0402  0.0030  0.0939 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0669  0.0035  0.0218  0.0113  0.0980  0.0358  0.0047  0.0929  0.0098 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0012  0.0143  0.0026  0.0029  0.0005  0.0258  0.0143  0.0174  0.0286 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0082  0.0362  0.0002  0.0415  0.0147  0.0072  0.0055  0.0218  0.0159 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0204  0.0005  0.0005  0.0002  0.0001  0.0456  0.0805  0.0050  0.0045 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0118  0.0024  0.0012  0.0012  0.0095  0.0184  0.0008  0.0150  0.0341 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0053  0.0077  0.0018  0.0041  0.0002  0.0046  0.0283  0.0551  0.0069 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0043  0.0429  0.0114  0.0112  0.0010  0.0043  0.0046  0.0057  0.0068 </r>
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+       <set comment="band 34">
+        <r>  0.0001  0.0049  0.0049  0.0522  0.0383  0.0004  0.0058  0.0000  0.0173 </r>
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+       <set comment="band 35">
+        <r>  0.0103  0.0013  0.0216  0.0019  0.0149  0.0077  0.0212  0.0155  0.0001 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0044  0.0100  0.0335  0.0008  0.0042  0.0191  0.0031  0.0007  0.0085 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0039  0.0026  0.0085  0.0001  0.0833  0.0006  0.0616  0.0008  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 77">
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+       <set comment="band 2">
+        <r>  0.0000  0.2239  0.0003  0.7636  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.4024  0.4771  0.1088  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.0907  0.0112  0.0269  0.0049  0.0003  0.0014  0.0006  0.0006  0.0000 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0584  0.0029  0.0347  0.0387  0.0088  0.0000  0.0000  0.0208  0.0031 </r>
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+       <set comment="band 7">
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+       <set comment="band 8">
+        <r>  0.0261  0.0005  0.0196  0.0430  0.0078  0.0000  0.0026  0.0247  0.0481 </r>
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0000  0.0143  0.0010  0.0030  0.0001  0.0205  0.0582  0.0561  0.0461 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0117  0.0000  0.0023  0.0117  0.0061  0.0039  0.0075  0.0054  0.0451 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 10">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       </set>
+       <set comment="band 26">
+        <r>  0.0653  0.0001  0.0151  0.0365  0.0235  0.0008  0.0226  0.0247  0.0295 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0305  0.0002  0.0002  0.0015  0.0887  0.0392  0.0163  0.0968  0.0749 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0102  0.0003  0.0074  0.0048  0.0055  0.0568  0.0014  0.0098  0.0387 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0082  0.0102  0.0006  0.0363  0.0388  0.0168  0.0010  0.0036  0.0016 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0015  0.0061  0.0160  0.0000  0.0001  0.0002  0.0556  0.0000  0.0212 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0002  0.0155  0.0033  0.0091  0.0046  0.0155  0.0041  0.0425  0.0532 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0219  0.0001  0.0018  0.0001  0.0009  0.0001  0.0425  0.0527  0.0039 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0006  0.0620  0.0069  0.0234  0.0026  0.0040  0.0145  0.0004  0.0005 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0047  0.0001  0.0077  0.0515  0.0094  0.0000  0.0039  0.0043  0.0130 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0255  0.0025  0.0326  0.0039  0.0037  0.0027  0.1229  0.0001  0.0033 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0148  0.0027  0.0012  0.0019  0.0396  0.0309  0.0064  0.0049  0.0108 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0090  0.0002  0.0004  0.0047  0.0566  0.0001  0.0282  0.0006  0.0002 </r>
+       </set>
+      </set>
+      <set comment="kpoint 79">
+       <set comment="band 1">
+        <r>  0.0000  0.4294  0.5165  0.0409  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1193  0.0028  0.8655  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4388  0.4681  0.0813  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0740  0.0172  0.0348  0.0046  0.0005  0.0025  0.0009  0.0009  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0627  0.0401  0.0161  0.0083  0.0010  0.0127  0.0001  0.0009  0.0042 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0562  0.0081  0.0247  0.0419  0.0109  0.0001  0.0001  0.0180  0.0031 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0624  0.0288  0.0104  0.0706  0.0186  0.0048  0.0016  0.0078  0.0009 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0335  0.0045  0.0176  0.0452  0.0117  0.0002  0.0058  0.0214  0.0393 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0003  0.0820  0.0324  0.0131  0.0282  0.0037  0.0003  0.0123  0.0588 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0590  0.0035  0.0009  0.0354  0.0036  0.0268  0.0734  0.0056  0.0036 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0673  0.0003  0.0384  0.0234  0.0003  0.0701  0.0932  0.0000  0.0017 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0207  0.0530  0.0298  0.0091  0.0378  0.0194  0.0141  0.0453  0.0028 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0687  0.0000  0.0702  0.0025  0.0717  0.0238  0.0100  0.0174  0.0141 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0003  0.0382  0.0104  0.0122  0.0025  0.0305  0.0454  0.0353  0.0534 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0014  0.0320  0.0254  0.0001  0.0226  0.0227  0.0001  0.0712  0.0073 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3939  0.0051  0.0009  0.0005  0.0318  0.0361  0.0086  0.0296  0.0192 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1417  0.0134  0.0265  0.0010  0.0137  0.0006  0.0487  0.0114  0.0146 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0706  0.0007  0.0061  0.0224  0.0364  0.0003  0.0001  0.0003  0.0886 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0478  0.0400  0.0001  0.0105  0.0000  0.0037  0.0000  0.0037  0.0001 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0023  0.0379  0.0448  0.0532  0.0021  0.0006  0.0214  0.0434  0.0043 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0308  0.0001  0.0068  0.0612  0.0287  0.0652  0.0174  0.0322  0.0386 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0093  0.0066  0.0127  0.0174  0.0070  0.0002  0.0079  0.0002  0.0133 </r>
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+       <set comment="band 23">
+        <r>  0.0033  0.0333  0.0684  0.0113  0.0001  0.0122  0.0002  0.0201  0.0090 </r>
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+       <set comment="band 24">
+        <r>  0.0715  0.0056  0.0333  0.0008  0.0738  0.0260  0.0247  0.0092  0.0043 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0647  0.0611  0.0022  0.0134  0.0023  0.1099  0.0097  0.0061  0.0053 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.1080  0.0043  0.0014  0.0140  0.0546  0.0012  0.0019  0.0602  0.0006 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0018  0.0135  0.0241  0.0092  0.0007  0.0364  0.0123  0.1289 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0012  0.0020  0.0137  0.0016  0.0567  0.0902  0.0013  0.0604  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0093  0.0078  0.0011  0.0327  0.0508  0.0110  0.0012  0.0026  0.0038 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0002  0.0046  0.0020  0.0084  0.0006  0.0118  0.0114  0.0328  0.0022 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0033  0.0063  0.0242  0.0096  0.0017  0.0020  0.0372  0.0116  0.0891 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0179  0.0017  0.0029  0.0016  0.0002  0.0000  0.0315  0.0435  0.0012 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0182  0.0001  0.0096  0.0384  0.0022  0.0001  0.0210  0.0078  0.0109 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0016  0.0087  0.0005  0.0027  0.0341  0.0425  0.0257  0.0039  0.0044 </r>
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 34">
+        <r>  0.0455  0.0005  0.0007  0.0003  0.0088  0.0029  0.1279  0.0024  0.0081 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       </set>
+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       </set>
+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 10">
+        <r>  0.0230  0.0075  0.0188  0.0387  0.0213  0.0081  0.0829  0.0174  0.0035 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0487  0.0076  0.0324  0.0414  0.0004  0.0704  0.0731  0.0013  0.0063 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0813  0.0488  0.0069  0.0055  0.0632  0.0019  0.0011  0.0480  0.0058 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0372  0.0061  0.0841  0.0000  0.0280  0.0468  0.0263  0.0005  0.0083 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0045  0.0096  0.0322  0.0138  0.0083  0.0127  0.0369  0.0662  0.0267 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0204  0.0361  0.0118  0.0006  0.0320  0.0578  0.0171  0.0477  0.0262 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3222  0.0168  0.0009  0.0010  0.0252  0.0170  0.0034  0.0288  0.0474 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2264  0.0074  0.0176  0.0045  0.0045  0.0003  0.0412  0.0075  0.0435 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0153  0.0125  0.0198  0.0402  0.0422  0.0002  0.0040  0.0000  0.0322 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0579  0.0303  0.0004  0.0093  0.0001  0.0066  0.0000  0.0047  0.0012 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0083  0.0315  0.0256  0.0247  0.0039  0.0040  0.0128  0.0469  0.0254 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0222  0.0122  0.0021  0.0738  0.0375  0.0543  0.0260  0.0158  0.0335 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0101  0.0047  0.0130  0.0086  0.0009  0.0126  0.0033  0.0138  0.0014 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0554  0.0329  0.1111  0.0114  0.0181  0.0106  0.0016  0.0217  0.0018 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0680  0.0141  0.0124  0.0131  0.0475  0.0450  0.0118  0.0289  0.0037 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0062  0.0462  0.0010  0.0164  0.0309  0.0752  0.0315  0.0004  0.0086 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.1223  0.0010  0.0083  0.0081  0.0331  0.0205  0.0100  0.0282  0.0163 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0110  0.0037  0.0000  0.0009  0.0800  0.0136  0.0188  0.0897  0.0863 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0051  0.0008  0.0112  0.0062  0.0078  0.0542  0.0009  0.0077  0.0298 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0143  0.0014  0.0471  0.0147  0.0264  0.0007  0.0003  0.0272 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0159  0.0001  0.0051  0.0129  0.0017  0.0007  0.0197  0.0516  0.0019 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0021  0.0122  0.0265  0.0010  0.0000  0.0002  0.0634  0.0000  0.0446 </r>
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+       <set comment="band 32">
+        <r>  0.0014  0.0085  0.0007  0.0028  0.0114  0.0079  0.0002  0.0348  0.0395 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0006  0.0630  0.0096  0.0229  0.0011  0.0090  0.0211  0.0029  0.0002 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0029  0.0000  0.0061  0.0477  0.0087  0.0002  0.0141  0.0042  0.0082 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0555  0.0020  0.0088  0.0065  0.0363  0.0006  0.0991  0.0048  0.0067 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0000  0.0009  0.0052  0.0047  0.0306  0.0822  0.0027  0.0071 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0125  0.0042  0.0000  0.0061  0.0552  0.0016  0.0008  0.0001  0.0003 </r>
+       </set>
+      </set>
+      <set comment="kpoint 89">
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+        <r>  0.0000  0.4141  0.5273  0.0454  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1683  0.0100  0.8093  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4051  0.4501  0.1330  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0652  0.0176  0.0393  0.0060  0.0007  0.0027  0.0012  0.0013  0.0001 </r>
+       </set>
+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
+        <r>  0.0709  0.0073  0.0228  0.0393  0.0098  0.0001  0.0002  0.0143  0.0026 </r>
+       </set>
+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
+        <r>  0.0300  0.0027  0.0120  0.0505  0.0109  0.0001  0.0077  0.0190  0.0463 </r>
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+       <set comment="band 9">
+        <r>  0.0175  0.0839  0.0235  0.0001  0.0209  0.0135  0.0085  0.0072  0.0563 </r>
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+       <set comment="band 10">
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+       </set>
+       <set comment="band 11">
+        <r>  0.0889  0.0003  0.0323  0.0459  0.0005  0.0748  0.0404  0.0004  0.0036 </r>
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0428  0.0029  0.0894  0.0001  0.0433  0.0482  0.0270  0.0038  0.0116 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.2541  0.0266  0.0012  0.0009  0.0047  0.0101  0.0101  0.0044  0.0326 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+        <r>  0.0200  0.0092  0.0550  0.0018  0.0247  0.1480  0.0005  0.0859  0.0003 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0261  0.0082  0.0104  0.0044  0.1904  0.0784  0.0000  0.0001  0.0056 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0003  0.0327  0.0123  0.0001  0.0824  0.0871  0.0020  0.1705  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0095  0.0356  0.0065  0.0332  0.0437  0.0529  0.0088  0.0364  0.0432 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0280  0.0018  0.0010  0.0290  0.0166  0.0086  0.0294  0.0124  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0085  0.0001  0.0021  0.0078  0.0176  0.0024  0.0217  0.0343  0.0012 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0007  0.0013  0.0095  0.0065  0.0008  0.0012  0.0001  0.0457  0.0086 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0023  0.0030  0.0001  0.0062  0.0016  0.0268  0.0384  0.0015  0.0008 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0005  0.0022  0.0000  0.0000  0.0098  0.0034  0.0097  0.0283  0.0029 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0003  0.0034  0.0145  0.0111  0.0030  0.0570  0.0006  0.0012  0.0180 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0010  0.0029  0.0025  0.0067  0.0159  0.0211  0.0267  0.0000  0.0241 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0074  0.0020  0.0010  0.0090  0.0013  0.0003  0.0141  0.0018  0.0000 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0068  0.0001  0.0137  0.0048  0.0027  0.0039  0.0005  0.0077  0.0024 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0170  0.0026  0.0046  0.0027  0.0027  0.0053  0.0082  0.0022 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
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+      <set comment="kpoint 95">
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+        <r>  0.0000  0.2349  0.2347  0.5182  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
+        <r>  0.1240  0.0014  0.0014  0.0074  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       </set>
+       <set comment="band 10">
+        <r>  0.0754  0.0015  0.0015  0.0354  0.0026  0.0513  0.0167  0.0026  0.0501 </r>
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+       <set comment="band 11">
+        <r>  0.0000  0.1105  0.1105  0.0000  0.0155  0.0000  0.0018  0.0155  0.0006 </r>
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0000  0.0128  0.0128  0.0000  0.0242  0.0000  0.0080  0.0242  0.0027 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
+        <r>  0.0000  0.0040  0.0040  0.0000  0.0156  0.0000  0.0434  0.0156  0.0145 </r>
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0419  0.0011  0.0011  0.0940  0.0014  0.0001  0.0237  0.0014  0.0712 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+        <r>  0.0040  0.0059  0.0103  0.0377  0.0021  0.0075  0.0229  0.0359  0.0242 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0283  0.0293  0.0005  0.0014  0.0045  0.0656  0.0025  0.0306 </r>
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+       <set comment="band 32">
+        <r>  0.0048  0.0080  0.0013  0.0035  0.0126  0.0021  0.0002  0.0311  0.0223 </r>
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+       <set comment="band 33">
+        <r>  0.0003  0.0427  0.0089  0.0172  0.0000  0.0231  0.0111  0.0001  0.0100 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0035  0.0066  0.0055  0.0400  0.0324  0.0009  0.0181  0.0039  0.0062 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0096  0.0171  0.0007  0.0112  0.0073  0.0106  0.0014  0.0074  0.0075 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0394  0.0012  0.0100  0.0081  0.0104  0.0063  0.1831  0.0009  0.0001 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0133  0.0065  0.0000  0.0066  0.0570  0.0008  0.0011  0.0002  0.0001 </r>
+       </set>
+      </set>
+      <set comment="kpoint 98">
+       <set comment="band 1">
+        <r>  0.0000  0.3321  0.5442  0.1105  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.3093  0.0041  0.6741  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3462  0.4390  0.2029  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0677  0.0140  0.0388  0.0083  0.0007  0.0023  0.0013  0.0016  0.0000 </r>
+       </set>
+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0949  0.0023  0.0271  0.0309  0.0087  0.0001  0.0001  0.0117  0.0017 </r>
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+       <set comment="band 7">
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+       <set comment="band 8">
+        <r>  0.0192  0.0000  0.0074  0.0500  0.0068  0.0001  0.0059  0.0171  0.0633 </r>
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+       <set comment="band 9">
+        <r>  0.0403  0.0732  0.0206  0.0068  0.0189  0.0194  0.0199  0.0056  0.0307 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
+        <r>  0.0569  0.0141  0.0107  0.0738  0.0032  0.0740  0.0112  0.0099  0.0136 </r>
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+       <set comment="band 12">
+        <r>  0.0875  0.0479  0.0008  0.0018  0.0683  0.0016  0.0051  0.0425  0.0065 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0059  0.0131  0.0266  0.0122  0.0082  0.0174  0.0377  0.0690  0.0312 </r>
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+       <set comment="band 15">
+        <r>  0.0938  0.0056  0.0165  0.0009  0.0376  0.0610  0.0279  0.0671  0.0028 </r>
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+       <set comment="band 16">
+        <r>  0.1474  0.0436  0.0009  0.0020  0.0019  0.0002  0.0006  0.0051  0.0808 </r>
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+       <set comment="band 17">
+        <r>  0.3462  0.0000  0.0088  0.0209  0.0033  0.0017  0.0271  0.0017  0.0380 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0045  0.0135  0.0199  0.0020  0.0011  0.0490  0.0007  0.0834  0.0116 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0485  0.0153  0.0017  0.0041  0.0001  0.0168  0.0128  0.0044  0.0705 </r>
+       </set>
+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0082  0.0141  0.0036  0.0059  0.0011  0.0163  0.0019  0.0242  0.0272 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0089  0.0155  0.0167  0.0106  0.0000  0.0015  0.0260  0.0087  0.0770 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0003  0.0010  0.0001  0.0183  0.0001  0.0242  0.0616  0.0007  0.0076 </r>
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+       <set comment="band 37">
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+        <r>  0.0023  0.0212  0.0144  0.0007  0.0050  0.0000  0.0191  0.0021  0.0047 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0084  0.0005  0.0020  0.0008  0.0226  0.0431  0.0029  0.0049  0.0058 </r>
+       </set>
+      </set>
+      <set comment="kpoint 101">
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+        <r>  0.0000  0.4787  0.0000  0.5088  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0000  0.9881  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
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+       </set>
+       <set comment="band 4">
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+       </set>
+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
+        <r>  0.0000  0.0000  0.0479  0.0000  0.0000  0.0219  0.0000  0.0831  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0000  0.0000  0.1452  0.0000  0.0000  0.0668  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0846  0.0706  0.0000  0.0065  0.0000  0.0000  0.0636  0.0000  0.0012 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0000  0.0000  0.1436  0.0000  0.0000  0.0989  0.0000  0.0747  0.0000 </r>
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+       <set comment="band 13">
+        <r>  0.0029  0.0062  0.0000  0.0010  0.0001  0.0000  0.0001  0.0000  0.1261 </r>
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+       <set comment="band 14">
+        <r>  0.0000  0.0000  0.0031  0.0000  0.0000  0.0144  0.0000  0.0486  0.0000 </r>
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+       <set comment="band 15">
+        <r>  0.2637  0.0377  0.0000  0.0551  0.0004  0.0000  0.0162  0.0000  0.0020 </r>
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       </set>
+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0000  0.0000  0.0140  0.0000  0.0000  0.0004  0.0000  0.0892  0.0000 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 32">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 7">
+        <r>  0.0145  0.0493  0.0685  0.0015  0.0001  0.0644  0.0014  0.0001  0.0040 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0074  0.0064  0.0187  0.0134  0.0073  0.0022  0.0409  0.0247  0.0159 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0373  0.0355  0.0017  0.1026  0.0256  0.0210  0.0098  0.0075  0.0000 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0667  0.0373  0.0274  0.0184  0.0157  0.0294  0.0169  0.0007  0.0274 </r>
+       </set>
+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
+        <r>  0.0281  0.0561  0.0413  0.0178  0.0497  0.0329  0.0170  0.0203  0.0271 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0004  0.0012  0.0314  0.0013  0.0091  0.0021  0.0017  0.0460  0.0180 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0603  0.0033  0.0004  0.0065  0.0054  0.0106  0.0058  0.0132  0.0296 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0340  0.0000  0.0077  0.0071  0.0100  0.0002  0.0394  0.0207  0.0195 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3808  0.0277  0.0121  0.0664  0.0295  0.0014  0.0180  0.0076  0.0090 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0353  0.0017  0.0009  0.1071  0.0034  0.0002  0.0168  0.0019  0.0539 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0569  0.0494  0.0034  0.0000  0.0088  0.0005  0.0729  0.0007  0.0775 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1921  0.0020  0.0346  0.0001  0.0002  0.0024  0.0954  0.0065  0.0024 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.2605  0.0004  0.0009  0.0201  0.0160  0.0166  0.0002  0.0239  0.0002 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0110  0.0040  0.0144  0.0013  0.0260  0.0013  0.1048  0.0250  0.0163 </r>
+       </set>
+       <set comment="band 22">
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+       </set>
+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       </set>
+       <set comment="band 26">
+        <r>  0.0005  0.0043  0.0020  0.0001  0.0116  0.0078  0.0219  0.0000  0.0067 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0317  0.0089  0.0013  0.0459  0.0124  0.0000  0.0124  0.0215  0.0324 </r>
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+       <set comment="band 29">
+        <r>  0.0013  0.0001  0.0115  0.0210  0.0009  0.0008  0.0000  0.0213  0.0045 </r>
+       </set>
+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0004  0.0008  0.0002  0.0036  0.0060  0.0011  0.0368  0.0319  0.0015 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0047  0.0034  0.0006  0.0033  0.0011  0.0001  0.0114  0.0002  0.0013 </r>
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+       <set comment="band 8">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       </set>
+       <set comment="band 13">
+        <r>  0.1053  0.0036  0.0487  0.0053  0.0180  0.0807  0.0062  0.0287  0.0009 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0674  0.0017  0.0546  0.0030  0.0241  0.0323  0.0921  0.0015  0.0117 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0019  0.0396  0.0174  0.0076  0.0111  0.0194  0.0369  0.0790  0.0725 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0636  0.0267  0.0030  0.0001  0.0059  0.0000  0.0014  0.0122  0.0308 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1469  0.0080  0.0176  0.0004  0.0593  0.0114  0.0019  0.0028  0.0086 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.2775  0.0017  0.0015  0.0415  0.0002  0.0000  0.0191  0.0021  0.0486 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0018  0.0058  0.0014  0.0003  0.0072  0.0009  0.0000  0.0140  0.0136 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0379  0.0649  0.0106  0.0979  0.0032  0.0144  0.0008  0.0049  0.0028 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0953  0.0107  0.0562  0.0220  0.0547  0.0135  0.0071  0.0040  0.0008 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0344  0.0443  0.0002  0.0187  0.0164  0.0359  0.0020  0.1091  0.0016 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0045  0.0001  0.0904  0.0131  0.0127  0.0818  0.0391  0.0203  0.0004 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0038  0.0007  0.0010  0.0009  0.0188  0.0450  0.0069  0.0004  0.0470 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0008  0.0375  0.0005  0.0104  0.0474  0.0040  0.0440  0.0029  0.0077 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0001  0.0261  0.0108  0.0033  0.0023  0.0136  0.0022  0.0199  0.0598 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0708  0.0064  0.0083  0.0252  0.0003  0.0068  0.0037  0.0001  0.0082 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0954  0.0014  0.0042  0.0160  0.1059  0.0670  0.0009  0.0944  0.0010 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0014  0.0193  0.0254  0.0004  0.0004  0.0031  0.0075  0.0173  0.0064 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0159  0.0069  0.0211  0.0200  0.0015  0.0148  0.0266  0.0006  0.0362 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0141  0.0037  0.0069  0.0302  0.0004  0.0048  0.0003  0.0076  0.1394 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0021  0.0003  0.0015  0.0113  0.0026  0.0273  0.0153  0.0012 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0014  0.0292  0.0000  0.0113  0.0141  0.0023  0.1620  0.0214  0.0174 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0267  0.0252  0.0099  0.0008  0.0017  0.0209  0.0261  0.0016  0.0005 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0198  0.0051  0.0127  0.0622  0.0485  0.0012  0.0202  0.0183  0.0013 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0023  0.0054  0.0010  0.0052  0.0175  0.0209  0.0055  0.0009  0.0106 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0087  0.0191  0.0123  0.0068  0.0024  0.0005  0.0143  0.0008  0.0007 </r>
+       </set>
+      </set>
+      <set comment="kpoint 108">
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+        <r>  0.0000  0.4935  0.4934  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
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+       </set>
+       <set comment="band 3">
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+       </set>
+       <set comment="band 4">
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+       </set>
+       <set comment="band 5">
+        <r>  0.0912  0.0068  0.0068  0.0341  0.0000  0.0127  0.0008  0.0000  0.0025 </r>
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+       <set comment="band 6">
+        <r>  0.1135  0.0101  0.0101  0.0279  0.0089  0.0000  0.0004  0.0089  0.0013 </r>
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+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
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+       </set>
+       <set comment="band 9">
+        <r>  0.0000  0.0168  0.0168  0.0000  0.0020  0.0000  0.0893  0.0020  0.0298 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
+        <r>  0.0540  0.0030  0.0030  0.0774  0.0190  0.0638  0.0046  0.0190  0.0138 </r>
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.0000  0.0007  0.0007  0.0000  0.0347  0.0000  0.0011  0.0347  0.0004 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 24">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 19">
+        <r>  0.2440  0.0018  0.0060  0.0028  0.0002  0.0015  0.1563  0.0023  0.0000 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0617  0.0065  0.0036  0.0111  0.0035  0.0567  0.0000  0.0728  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.1398  0.0216  0.0007  0.0402  0.0302  0.0098  0.0785  0.0132  0.0001 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0087  0.0006  0.1321  0.0004  0.0034  0.0475  0.0031  0.0421  0.0010 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0012  0.0000  0.0032  0.0027  0.0005  0.0310  0.0004  0.0049  0.1174 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0024  0.0015  0.0000  0.0007  0.0034  0.0811  0.0002  0.0455  0.0401 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0938  0.0175  0.0067  0.0055  0.2403  0.0031  0.0001  0.0012  0.0207 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0165  0.0007  0.0000  0.0000  0.0173  0.0096  0.0016  0.0424 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0032  0.0397  0.0030  0.0040  0.0438  0.0015  0.0489  0.0041  0.0110 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0005  0.0008  0.0094  0.0014  0.0016  0.1272  0.0035  0.1634  0.0008 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0009  0.0066  0.0109  0.0042  0.0006  0.0036  0.0425  0.0548  0.0015 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0021  0.0206  0.0025  0.0512  0.0261  0.0001  0.0098  0.0020  0.0173 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0045  0.0007  0.0192  0.0012  0.0006  0.0647  0.0012  0.0035  0.0007 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0144  0.0042  0.0121  0.0260  0.0001  0.0046  0.0031  0.0020  0.0108 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0334  0.0028  0.0002  0.0019  0.0378  0.0028  0.0034  0.0059  0.0020 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0004  0.0254  0.0162  0.0213  0.0061  0.0000  0.0123  0.0073  0.0051 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0048  0.0117  0.0001  0.0027  0.0281  0.0060  0.0530  0.0030  0.0013 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0021  0.0059  0.0109  0.0241  0.0087  0.0012  0.0014  0.0052  0.0015 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0015  0.0281  0.0106  0.0076  0.0111  0.0078  0.0022  0.0021  0.0189 </r>
+       </set>
+      </set>
+      <set comment="kpoint 111">
+       <set comment="band 1">
+        <r>  0.0000  0.4128  0.0552  0.5195  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0591  0.9198  0.0092  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5160  0.0131  0.4592  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1169  0.0053  0.0006  0.0119  0.0003  0.0000  0.0001  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0267  0.0478  0.0016  0.0277  0.0341  0.0003  0.0100  0.0005  0.0004 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0159  0.0009  0.0564  0.0253  0.0001  0.0077  0.0019  0.0538  0.0030 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0126  0.0288  0.1000  0.0021  0.0003  0.0568  0.0012  0.0003  0.0028 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0314  0.0006  0.0082  0.0529  0.0004  0.0096  0.0244  0.0227  0.0112 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0055  0.0976  0.0136  0.0175  0.0053  0.0198  0.0456  0.0013  0.0004 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.1083  0.0000  0.0127  0.0524  0.0494  0.0020  0.0001  0.0000  0.0261 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0048  0.0913  0.0174  0.0164  0.0557  0.0069  0.0152  0.0042  0.0531 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0333  0.0016  0.0874  0.0067  0.0123  0.0810  0.0041  0.0348  0.0000 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0001  0.0011  0.0285  0.0007  0.0012  0.0034  0.0000  0.0516  0.0564 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0350  0.0058  0.0006  0.0110  0.0002  0.0097  0.0020  0.0261  0.0397 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2241  0.0199  0.0081  0.0529  0.0005  0.0016  0.0142  0.0164  0.0211 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1922  0.0233  0.0017  0.0226  0.0071  0.0008  0.0557  0.0002  0.0253 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0407  0.0036  0.0002  0.1055  0.0561  0.0000  0.0153  0.0012  0.0109 </r>
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+       <set comment="band 18">
+        <r>  0.0731  0.0682  0.0006  0.0008  0.0156  0.0005  0.0322  0.0002  0.0540 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1972  0.0006  0.0197  0.0008  0.0001  0.0030  0.1388  0.0062  0.0000 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1663  0.0100  0.0011  0.0262  0.0098  0.0349  0.0002  0.0488  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0829  0.0054  0.0032  0.0206  0.0271  0.0178  0.0932  0.0319  0.0011 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0314  0.0032  0.0953  0.0009  0.0129  0.0525  0.0074  0.0420  0.0037 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0004  0.0004  0.0067  0.0035  0.0000  0.0615  0.0003  0.0022  0.1227 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0035  0.0201  0.0021  0.0012  0.0209  0.0797  0.0018  0.0641  0.0504 </r>
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+       <set comment="band 25">
+        <r>  0.0624  0.0025  0.0217  0.0007  0.1739  0.0073  0.0013  0.0053  0.0385 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0007  0.0083  0.0031  0.0003  0.0037  0.0293  0.0189  0.0008  0.0029 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0047  0.0615  0.0021  0.0064  0.0863  0.0188  0.0253  0.0200  0.0004 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0040  0.0061  0.0202  0.0014  0.0013  0.0573  0.0001  0.1528  0.0001 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0070  0.0152  0.0007  0.0487  0.0114  0.0041  0.0424  0.0044  0.0263 </r>
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+       <set comment="band 30">
+        <r>  0.0006  0.0012  0.0063  0.0133  0.0076  0.0140  0.0221  0.0174  0.0026 </r>
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+       <set comment="band 31">
+        <r>  0.0074  0.0043  0.0001  0.0028  0.0057  0.0363  0.0006  0.0211  0.0029 </r>
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+       <set comment="band 32">
+        <r>  0.0039  0.0045  0.0239  0.0207  0.0011  0.0379  0.0004  0.0002  0.0089 </r>
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+       <set comment="band 33">
+        <r>  0.0009  0.0149  0.0075  0.0100  0.0114  0.0197  0.0406  0.0010  0.0156 </r>
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+       <set comment="band 34">
+        <r>  0.0364  0.0000  0.0018  0.0084  0.0048  0.0000  0.0011  0.0034  0.0000 </r>
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+       <set comment="band 35">
+        <r>  0.0151  0.0002  0.0019  0.0093  0.0814  0.0007  0.0191  0.0000  0.0001 </r>
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+       <set comment="band 36">
+        <r>  0.0014  0.0008  0.0325  0.0000  0.0028  0.0001  0.0002  0.0026  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0041  0.0464  0.0011  0.0215  0.0021  0.0013  0.0005  0.0176  0.0135 </r>
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+      </set>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 30">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0006  0.0110  0.0000  0.0641  0.0088  0.0000  0.0019  0.0000  0.0021 </r>
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+       <set comment="band 34">
+        <r>  0.0000  0.0000  0.0055  0.0000  0.0000  0.0240  0.0000  0.0325  0.0000 </r>
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+       <set comment="band 35">
+        <r>  0.0150  0.0403  0.0000  0.0004  0.0008  0.0000  0.0647  0.0000  0.0004 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0043  0.0324  0.0000  0.0459  0.0008  0.0000  0.0004  0.0000  0.0178 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0000  0.0815  0.0000  0.0000  0.0009  0.0000  0.0129  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 117">
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+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0068  0.9792  0.0020  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.5148  0.0008  0.4727  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.1111  0.0092  0.0001  0.0144  0.0006  0.0000  0.0002  0.0000  0.0000 </r>
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+       <set comment="band 5">
+        <r>  0.0388  0.0434  0.0003  0.0320  0.0267  0.0001  0.0082  0.0001  0.0001 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0056  0.0019  0.0592  0.0106  0.0000  0.0162  0.0010  0.0617  0.0012 </r>
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+       <set comment="band 7">
+        <r>  0.0056  0.0113  0.1343  0.0020  0.0002  0.0516  0.0007  0.0008  0.0011 </r>
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0075  0.0008  0.1083  0.0017  0.0002  0.1156  0.0002  0.0719  0.0012 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0114  0.0000  0.0922  0.0016  0.0034  0.0012  0.0037  0.0198  0.0218 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0131  0.0099  0.0043  0.0025  0.0577  0.0142  0.0475  0.0006  0.0045 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 19">
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+       <set comment="band 37">
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+       </set>
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+        <r>  0.0000  0.3491  0.6373  0.0017  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+        <r>  0.1142  0.0036  0.0023  0.0146  0.0002  0.0000  0.0001  0.0002  0.0001 </r>
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+       <set comment="band 5">
+        <r>  0.0093  0.0498  0.0152  0.0087  0.0300  0.0003  0.0114  0.0067  0.0020 </r>
+       </set>
+       <set comment="band 6">
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+       </set>
+       <set comment="band 7">
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+       <set comment="band 8">
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+       </set>
+       <set comment="band 9">
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+       <set comment="band 10">
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+       </set>
+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.0879  0.0655  0.0132  0.0006  0.0016  0.0049  0.0553  0.0002  0.0014 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0680  0.0280  0.0007  0.0386  0.0546  0.0000  0.0076  0.0000  0.0393 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0372  0.0478  0.0007  0.0222  0.0727  0.0000  0.0200  0.0002  0.0569 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0066  0.0009  0.0941  0.0030  0.0000  0.1263  0.0002  0.0828  0.0022 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0000  0.0004  0.0043  0.0275  0.0001  0.0014  0.0018  0.0137  0.1435 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0000  0.0001  0.0032  0.0354  0.0023  0.0074  0.0050  0.0476  0.0043 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0053  0.0063  0.0003  0.0688  0.0155  0.0009  0.0319  0.0124  0.0200 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2976  0.1079  0.0012  0.0033  0.0125  0.0033  0.0002  0.0006  0.0107 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2200  0.0293  0.0006  0.0465  0.0000  0.0000  0.0225  0.0021  0.0064 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0375  0.0083  0.0000  0.0052  0.0962  0.0001  0.0525  0.0000  0.0001 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.2511  0.0071  0.0030  0.0101  0.0003  0.0038  0.1491  0.0052  0.0000 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0254  0.0099  0.0140  0.0139  0.0009  0.0781  0.0012  0.0940  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0611  0.0546  0.0050  0.0892  0.0233  0.0106  0.0647  0.0082  0.0023 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0122  0.0095  0.0033  0.0001  0.0000  0.0167  0.0016  0.0114  0.0599 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0009  0.0048  0.0812  0.0000  0.0034  0.0015  0.0139  0.0056  0.0240 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0106  0.0001  0.0433  0.0005  0.0023  0.0584  0.0010  0.0145  0.0192 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.1036  0.0090  0.0153  0.0001  0.1268  0.0043  0.0003  0.0008  0.0023 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0425  0.0175  0.0048  0.0025  0.0987  0.0130  0.0436  0.0009  0.0028 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0026  0.0025  0.0024  0.0016  0.0112  0.0964  0.0331  0.0117  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0007  0.0000  0.0297  0.0009  0.0004  0.0639  0.0038  0.2040  0.0074 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0030  0.0209  0.0011  0.0032  0.0017  0.0045  0.0106  0.0117  0.1123 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0106  0.0034  0.0006  0.0116  0.0720  0.0000  0.0322  0.0000  0.0331 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0046  0.0000  0.0286  0.0000  0.0010  0.0619  0.0025  0.0070  0.0007 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0200  0.0332  0.0069  0.0059  0.0064  0.0006  0.0061  0.0000  0.0060 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0030  0.0005  0.0050  0.0677  0.0113  0.0000  0.0011  0.0034  0.0003 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0110  0.0000  0.0062  0.0105  0.0008  0.0153  0.0114  0.0175  0.0013 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0032  0.0581  0.0114  0.0086  0.0014  0.0005  0.0452  0.0002  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0093  0.0158  0.0086  0.0252  0.0010  0.0054  0.0008  0.0049  0.0242 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0099  0.0001  0.0432  0.0003  0.0019  0.0030  0.0065  0.0467  0.0099 </r>
+       </set>
+      </set>
+      <set comment="kpoint 124">
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+        <r>  0.0000  0.4450  0.0267  0.5155  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0295  0.9546  0.0039  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5133  0.0067  0.4683  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1079  0.0092  0.0006  0.0173  0.0007  0.0000  0.0002  0.0000  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0405  0.0454  0.0011  0.0286  0.0246  0.0002  0.0077  0.0002  0.0003 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0171  0.0027  0.0574  0.0216  0.0000  0.0116  0.0023  0.0462  0.0019 </r>
+       </set>
+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
+        <r>  0.0402  0.0044  0.0084  0.0513  0.0000  0.0107  0.0232  0.0207  0.0065 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0377  0.0811  0.0247  0.0067  0.0000  0.0165  0.0484  0.0016  0.0010 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0884  0.0155  0.0052  0.0381  0.0538  0.0000  0.0025  0.0000  0.0354 </r>
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+       <set comment="band 11">
+        <r>  0.0223  0.0606  0.0052  0.0158  0.0736  0.0013  0.0207  0.0014  0.0665 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0264  0.0011  0.0780  0.0088  0.0021  0.1064  0.0016  0.0517  0.0028 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0002  0.0000  0.0172  0.0101  0.0002  0.0066  0.0011  0.0439  0.1020 </r>
+       </set>
+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
+        <r>  0.0175  0.0191  0.0000  0.0055  0.0938  0.0003  0.0387  0.0000  0.0015 </r>
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0225  0.0030  0.0063  0.0009  0.0010  0.0169  0.0005  0.0071  0.0563 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0096  0.0000  0.0002  0.0002  0.0020  0.0631  0.0039  0.0236  0.0451 </r>
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+       <set comment="band 25">
+        <r>  0.0281  0.0015  0.0387  0.0004  0.0349  0.0197  0.0025  0.0011  0.0013 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 13">
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+       </set>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       </set>
+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 10">
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+        <r>  0.0271  0.0718  0.0054  0.0631  0.0098  0.0039  0.0434  0.0155  0.0060 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0064  0.0144  0.0004  0.0011  0.0006  0.0419  0.0072  0.0113  0.0406 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0134  0.0013  0.1063  0.0002  0.0063  0.0018  0.0131  0.0034  0.0002 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0694  0.0012  0.0248  0.0008  0.0633  0.0056  0.0014  0.0005  0.0004 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0907  0.0194  0.0040  0.0012  0.1362  0.0117  0.0374  0.0010  0.0020 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0061  0.0033  0.0123  0.0008  0.0158  0.0532  0.0393  0.0001  0.0002 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0009  0.0003  0.0266  0.0010  0.0000  0.1169  0.0006  0.2186  0.0015 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0181  0.0037  0.0001  0.0023  0.0393  0.0015  0.0242  0.0020  0.0616 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0056  0.0045  0.0005  0.0016  0.0508  0.0000  0.0069  0.0007  0.0983 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0032  0.0003  0.0352  0.0001  0.0015  0.0580  0.0020  0.0095  0.0002 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0034  0.0458  0.0046  0.0098  0.0011  0.0001  0.0250  0.0000  0.0099 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0140  0.0009  0.0047  0.0733  0.0017  0.0000  0.0000  0.0029  0.0103 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0148  0.0001  0.0053  0.0065  0.0001  0.0211  0.0121  0.0198  0.0022 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0074  0.0603  0.0117  0.0094  0.0023  0.0000  0.0409  0.0001  0.0032 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0098  0.0169  0.0073  0.0156  0.0002  0.0072  0.0014  0.0055  0.0430 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0054  0.0000  0.0298  0.0035  0.0013  0.0093  0.0062  0.0638  0.0048 </r>
+       </set>
+      </set>
+      <set comment="kpoint 130">
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+        <r>  0.0000  0.4565  0.0178  0.5128  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0209  0.9649  0.0021  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5103  0.0053  0.4727  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1024  0.0115  0.0006  0.0203  0.0011  0.0000  0.0004  0.0001  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0479  0.0436  0.0010  0.0279  0.0208  0.0002  0.0067  0.0002  0.0003 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0175  0.0038  0.0575  0.0199  0.0000  0.0138  0.0025  0.0428  0.0014 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0188  0.0213  0.1194  0.0036  0.0010  0.0375  0.0020  0.0025  0.0011 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0432  0.0072  0.0088  0.0485  0.0001  0.0110  0.0230  0.0196  0.0047 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0511  0.0695  0.0278  0.0067  0.0009  0.0145  0.0485  0.0020  0.0009 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0781  0.0254  0.0035  0.0299  0.0511  0.0000  0.0043  0.0000  0.0426 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0321  0.0442  0.0036  0.0124  0.0793  0.0007  0.0238  0.0009  0.0771 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0201  0.0011  0.0637  0.0190  0.0006  0.1095  0.0008  0.0538  0.0096 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0069  0.0052  0.0146  0.0489  0.0001  0.0163  0.0041  0.0351  0.0938 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0078  0.0006  0.0071  0.0623  0.0056  0.0003  0.0110  0.0367  0.0042 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0787  0.0006  0.0000  0.0022  0.0040  0.0058  0.0177  0.0269  0.0389 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2054  0.1133  0.0032  0.0130  0.0289  0.0099  0.0062  0.0066  0.0205 </r>
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+       <set comment="band 17">
+        <r>  0.2321  0.0182  0.0019  0.0518  0.0009  0.0000  0.0164  0.0136  0.0002 </r>
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+       <set comment="band 18">
+        <r>  0.0289  0.0036  0.0000  0.0010  0.0968  0.0004  0.0627  0.0001  0.0001 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1984  0.0029  0.0066  0.0048  0.0005  0.0122  0.1257  0.0188  0.0001 </r>
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+       <set comment="band 20">
+        <r>  0.0515  0.0255  0.0329  0.0421  0.0009  0.0496  0.0073  0.0649  0.0001 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0004  0.0000  0.0025  0.0188  0.0033  0.0442  0.0079  0.0001  0.0486 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0645  0.0566  0.0196  0.0669  0.0119  0.0021  0.0375  0.0260  0.0041 </r>
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+       <set comment="band 23">
+        <r>  0.0418  0.0012  0.0462  0.0002  0.0151  0.0324  0.0177  0.0179  0.0061 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0002  0.0080  0.0152  0.0003  0.0053  0.0298  0.0319  0.0027  0.0395 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0043  0.0013  0.0458  0.0017  0.0016  0.0188  0.0028  0.0002  0.0001 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.1130  0.0300  0.0082  0.0000  0.1983  0.0008  0.0274  0.0000  0.0085 </r>
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+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0008  0.0008  0.0218  0.0005  0.0033  0.0034  0.0363  0.0479  0.0056 </r>
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+       <set comment="band 29">
+        <r>  0.0078  0.0226  0.0026  0.0052  0.0077  0.0030  0.0228  0.0156  0.0829 </r>
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+       <set comment="band 30">
+        <r>  0.0174  0.0010  0.0013  0.0004  0.0712  0.0018  0.0158  0.0000  0.0507 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0036  0.0005  0.0089  0.0691  0.0044  0.0044  0.0014  0.0027  0.0142 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0001  0.0007  0.0265  0.0159  0.0050  0.0171  0.0065  0.0108  0.0000 </r>
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+       <set comment="band 37">
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+       <set comment="band 10">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 25">
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+       </set>
+       <set comment="band 29">
+        <r>  0.0131  0.0072  0.0091  0.0003  0.0067  0.0390  0.0241  0.0047  0.0041 </r>
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+       <set comment="band 30">
+        <r>  0.0034  0.0092  0.0049  0.0012  0.0010  0.0003  0.0456  0.0497  0.0074 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0050  0.0003  0.0106  0.0009  0.0199  0.0499  0.0229  0.0158  0.0100 </r>
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+       <set comment="band 35">
+        <r>  0.0344  0.0006  0.0003  0.0008  0.0030  0.0000  0.0157  0.0134  0.0053 </r>
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 133">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0080  0.0140  0.0062  0.0057  0.0001  0.0082  0.0031  0.0069  0.0542 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0019  0.0001  0.0173  0.0070  0.0004  0.0154  0.0062  0.0719  0.0003 </r>
+       </set>
+      </set>
+      <set comment="kpoint 136">
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+        <r>  0.0000  0.4656  0.0112  0.5100  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
+        <r>  0.0000  0.0147  0.9722  0.0009  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
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+       <set comment="band 5">
+        <r>  0.0558  0.0415  0.0009  0.0266  0.0176  0.0002  0.0057  0.0001  0.0003 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0179  0.0050  0.0576  0.0182  0.0001  0.0160  0.0026  0.0396  0.0009 </r>
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+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
+        <r>  0.0689  0.0333  0.0025  0.0224  0.0470  0.0000  0.0057  0.0000  0.0520 </r>
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0008  0.0087  0.0023  0.1131  0.0000  0.0056  0.0016  0.0000  0.0567 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.3003  0.0444  0.0010  0.0105  0.0151  0.0183  0.0012  0.0026  0.0024 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
+        <r>  0.0286  0.0003  0.0006  0.0023  0.0972  0.0014  0.0754  0.0007  0.0000 </r>
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+       <set comment="band 19">
+        <r>  0.1561  0.0018  0.0001  0.0026  0.0014  0.0287  0.0846  0.0416  0.0002 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0053  0.0039  0.0044  0.0077  0.0006  0.0406  0.0028  0.0002  0.0459 </r>
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0399  0.0030  0.0379  0.0000  0.0180  0.0003  0.0410  0.0101  0.0013 </r>
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+       <set comment="band 25">
+        <r>  0.0015  0.0076  0.0535  0.0025  0.0031  0.0169  0.0014  0.0002  0.0007 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       </set>
+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0117  0.0015  0.0060  0.0007  0.0060  0.0692  0.0055  0.0313  0.0007 </r>
+       </set>
+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 11">
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+        <r>  0.1006  0.0069  0.0035  0.0237  0.0008  0.0001  0.0002  0.0004  0.0003 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0252  0.0523  0.0112  0.0136  0.0216  0.0007  0.0079  0.0028  0.0015 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0592  0.0000  0.0438  0.0381  0.0006  0.0065  0.0019  0.0236  0.0013 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0385  0.0470  0.0686  0.0055  0.0030  0.0344  0.0015  0.0037  0.0021 </r>
+       </set>
+       <set comment="band 8">
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+       </set>
+       <set comment="band 9">
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+       </set>
+       <set comment="band 10">
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+       </set>
+       <set comment="band 11">
+        <r>  0.0043  0.0549  0.0415  0.0024  0.0306  0.0291  0.0040  0.0155  0.0702 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.1063  0.0020  0.0105  0.0000  0.0414  0.0554  0.0310  0.0332  0.0593 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0011  0.0176  0.0031  0.0484  0.0248  0.0000  0.0019  0.0249  0.0160 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0002  0.0024  0.0206  0.1074  0.0006  0.0040  0.0026  0.0375  0.0032 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.3117  0.0282  0.0140  0.0153  0.0078  0.0368  0.0000  0.0025  0.0001 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0162  0.0265  0.0002  0.0081  0.0367  0.0021  0.0171  0.0495  0.0952 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 23">
+        <r>  0.0032  0.0070  0.0044  0.0003  0.0214  0.0019  0.0780  0.0230  0.0087 </r>
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0014  0.0345  0.0000  0.0061  0.0061  0.0018  0.0106  0.0167  0.0286 </r>
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+       <set comment="band 29">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.0701  0.0070  0.0005  0.0031  0.0925  0.0000  0.0331  0.0000  0.0893 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0036  0.0237  0.0000  0.1342  0.0001  0.0000  0.0016  0.0003  0.0304 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0221  0.0683  0.0000  0.0003  0.0315  0.0010  0.0264  0.0001  0.0554 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0046  0.0031  0.0483  0.0011  0.0002  0.1719  0.0001  0.1404  0.0001 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0507  0.0348  0.0007  0.0025  0.0064  0.0011  0.0001  0.0426  0.0134 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3622  0.0240  0.0000  0.0162  0.0306  0.0123  0.0028  0.0091  0.0011 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1404  0.0053  0.0000  0.0318  0.0110  0.0016  0.0020  0.0219  0.0304 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0058  0.0131  0.0476  0.0233  0.0241  0.0268  0.0250  0.0339  0.0000 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0871  0.0210  0.0181  0.0311  0.0511  0.0178  0.0070  0.0246  0.0000 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1052  0.0117  0.0086  0.0321  0.0208  0.0011  0.2140  0.0012  0.0019 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0256  0.0157  0.0053  0.0017  0.0007  0.0256  0.0183  0.0031  0.0356 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0025  0.0009  0.0002  0.0112  0.0003  0.0322  0.0000  0.0122  0.0300 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0013  0.0923  0.0052  0.0786  0.0001  0.0027  0.0292  0.0003  0.0040 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0184  0.0000  0.0566  0.0009  0.0078  0.0026  0.0103  0.0136  0.0000 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0016  0.0030  0.0565  0.0036  0.0041  0.0061  0.0027  0.0001  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.1402  0.0068  0.0026  0.0009  0.1448  0.0122  0.0189  0.0022  0.0004 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0413  0.0027  0.0254  0.0001  0.0296  0.0245  0.0549  0.0023  0.0001 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0110  0.0177  0.0012  0.0112  0.0835  0.0000  0.0078  0.0030  0.0015 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0004  0.0001  0.0236  0.0017  0.0019  0.1510  0.0004  0.1980  0.0001 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0093  0.0000  0.0002  0.0231  0.0016  0.0010  0.0017  0.0019  0.1365 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0035  0.0004  0.0449  0.0000  0.0004  0.0458  0.0009  0.0152  0.0005 </r>
+       </set>
+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0327  0.0139  0.0000  0.0265  0.0154  0.0014  0.0319  0.0001  0.0520 </r>
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+       <set comment="band 34">
+        <r>  0.0201  0.0459  0.0101  0.0092  0.0031  0.0002  0.0408  0.0000  0.0290 </r>
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0048  0.0092  0.0051  0.0004  0.0001  0.0074  0.0079  0.0101  0.0472 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 34">
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+        <r>  0.1546  0.0134  0.0002  0.0136  0.0139  0.0001  0.0164  0.0592  0.0115 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0174  0.0003  0.0002  0.0085  0.0478  0.0093  0.1276  0.0032  0.0003 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1502  0.0010  0.0135  0.0038  0.0327  0.0087  0.0168  0.0283  0.0005 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0078  0.0269  0.0591  0.0671  0.0028  0.0073  0.0236  0.0144  0.0015 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0189  0.0236  0.0205  0.0009  0.0005  0.0563  0.0042  0.0009  0.0416 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0558  0.0435  0.0320  0.0922  0.0032  0.0136  0.0101  0.0277  0.0000 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0361  0.0011  0.0002  0.0019  0.0137  0.0016  0.0590  0.0134  0.0006 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0477  0.0005  0.0024  0.0027  0.0112  0.0874  0.0038  0.0182  0.0268 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0357  0.0440  0.0015  0.0001  0.0856  0.0001  0.0032  0.0051  0.0279 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0145  0.0075  0.0653  0.0087  0.0720  0.0066  0.0720  0.0029  0.0030 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0589  0.0013  0.0341  0.0069  0.0209  0.0877  0.0017  0.1191  0.0018 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0168  0.0076  0.0052  0.0005  0.0331  0.0003  0.0482  0.0127  0.0297 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0120  0.0017  0.0001  0.0011  0.0002  0.0409  0.0290  0.0006  0.0075 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0086  0.0028  0.0060  0.0094  0.0033  0.0206  0.0004  0.0135  0.0313 </r>
+       </set>
+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       </set>
+       <set comment="band 35">
+        <r>  0.0099  0.0001  0.0060  0.0023  0.0001  0.0085  0.0473  0.0007  0.0001 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0175  0.0007  0.0009  0.0333  0.0097  0.0146  0.0169  0.0062  0.0003 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 146">
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+       <set comment="band 2">
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+       <set comment="band 3">
+        <r>  0.0000  0.4135  0.1133  0.4614  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0840  0.0000  0.0190  0.0014  0.0471  0.0030  0.0018  0.0292  0.0008 </r>
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0000  0.0567  0.0000  0.0000  0.0117  0.0000  0.0202  0.0000 </r>
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+       <set comment="band 25">
+        <r>  0.0007  0.0003  0.0000  0.0006  0.0198  0.0000  0.0092  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0000  0.0980  0.0000  0.0000  0.0206  0.0000  0.0061  0.0000 </r>
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+       <set comment="band 27">
+        <r>  0.1868  0.0026  0.0000  0.0122  0.1031  0.0000  0.0571  0.0000  0.0000 </r>
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+       <set comment="band 28">
+        <r>  0.0110  0.0410  0.0000  0.0288  0.1289  0.0000  0.0018  0.0000  0.0002 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0000  0.0067  0.0000  0.0000  0.1895  0.0000  0.2023  0.0000 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0000  0.0681  0.0000  0.0000  0.0130  0.0000  0.0042  0.0000 </r>
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+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.1065  0.0220  0.0000  0.0005  0.0225  0.0000  0.0005  0.0000  0.0009 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0010  0.0001  0.0000  0.0063  0.0088  0.0000  0.1339  0.0000  0.0194 </r>
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+       <set comment="band 35">
+        <r>  0.0000  0.0000  0.0035  0.0000  0.0000  0.0590  0.0000  0.0538  0.0000 </r>
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+       <set comment="band 36">
+        <r>  0.0006  0.0064  0.0000  0.0007  0.0009  0.0000  0.0116  0.0000  0.0313 </r>
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+       <set comment="band 37">
+        <r>  0.0000  0.0000  0.0052  0.0000  0.0000  0.0441  0.0000  0.0771  0.0000 </r>
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+      <set comment="kpoint 149">
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+       <set comment="band 2">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
+        <r>  0.0898  0.0000  0.0005  0.0019  0.1005  0.0000  0.0393  0.0000  0.0886 </r>
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+       <set comment="band 12">
+        <r>  0.0001  0.0292  0.0000  0.1425  0.0025  0.0000  0.0001  0.0003  0.0023 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0036  0.0022  0.0285  0.0014  0.0002  0.1928  0.0002  0.1667  0.0000 </r>
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+       <set comment="band 15">
+        <r>  0.2813  0.0335  0.0000  0.0005  0.0329  0.0001  0.0022  0.0238  0.0165 </r>
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0391  0.0111  0.0006  0.0075  0.0041  0.0055  0.0008  0.0319  0.0441 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0697  0.0008  0.0120  0.0071  0.0439  0.0031  0.2744  0.0003  0.0014 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0072  0.0027  0.0762  0.0010  0.0000  0.0039  0.0021  0.0016  0.0000 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0001  0.0347  0.0030  0.0214  0.0921  0.0031  0.0000  0.0010  0.0009 </r>
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+       <set comment="band 29">
+        <r>  0.0010  0.0005  0.0240  0.0010  0.0003  0.1596  0.0001  0.1918  0.0001 </r>
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 25">
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+       <set comment="band 29">
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+        <r>  0.0299  0.0107  0.0052  0.0126  0.0108  0.0333  0.0003  0.0446  0.0466 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0001  0.0006  0.0021  0.0148  0.0000  0.0342  0.0134  0.0108  0.0611 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0008  0.0323  0.0393  0.0047  0.0053  0.0070  0.0055  0.0055  0.0131 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0359  0.0051  0.0004  0.0094  0.0016  0.0017  0.0103  0.0143  0.1287 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0231  0.0139  0.0083  0.0009  0.0049  0.0158  0.0203  0.0296  0.0007 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0002  0.0327  0.0042  0.0004  0.0219  0.0000  0.0221  0.0002  0.0097 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0044  0.0088  0.0079  0.0276  0.0031  0.0215  0.0403  0.0136  0.0163 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0066  0.0013  0.0233  0.0001  0.0002  0.0250  0.0002  0.0004  0.0472 </r>
+       </set>
+      </set>
+      <set comment="kpoint 152">
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+        <r>  0.0000  0.4385  0.0307  0.5176  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0728  0.9147  0.0002  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4762  0.0424  0.4696  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0862  0.0140  0.0021  0.0308  0.0019  0.0002  0.0006  0.0003  0.0004 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0589  0.0438  0.0036  0.0195  0.0147  0.0005  0.0048  0.0005  0.0006 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0424  0.0054  0.0537  0.0228  0.0001  0.0108  0.0038  0.0240  0.0006 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0403  0.0291  0.0868  0.0085  0.0034  0.0262  0.0026  0.0072  0.0007 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0442  0.0040  0.0330  0.0242  0.0002  0.0103  0.0352  0.0213  0.0017 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0045  0.0808  0.0251  0.0288  0.0004  0.0247  0.0466  0.0091  0.0022 </r>
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+       <set comment="band 10">
+        <r>  0.0867  0.0110  0.0208  0.0026  0.0394  0.0012  0.0003  0.0013  0.0587 </r>
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0615  0.0006  0.0201  0.0397  0.0119  0.0970  0.0139  0.0397  0.0001 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0027  0.0115  0.0133  0.0137  0.0164  0.0048  0.0094  0.0525  0.0795 </r>
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+       <set comment="band 15">
+        <r>  0.0034  0.0691  0.0008  0.0052  0.0335  0.0134  0.0136  0.0467  0.0190 </r>
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+       <set comment="band 16">
+        <r>  0.4377  0.0052  0.0016  0.0230  0.0245  0.0329  0.0076  0.0026  0.0015 </r>
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+       <set comment="band 17">
+        <r>  0.0658  0.0220  0.0024  0.0001  0.0132  0.0005  0.0159  0.0642  0.0234 </r>
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+       <set comment="band 18">
+        <r>  0.0836  0.0022  0.0015  0.0214  0.0088  0.0148  0.0967  0.0040  0.0014 </r>
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+       <set comment="band 19">
+        <r>  0.0902  0.0162  0.0323  0.0569  0.0153  0.0060  0.0226  0.0177  0.0000 </r>
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+       <set comment="band 20">
+        <r>  0.0218  0.0002  0.0174  0.0053  0.0494  0.0001  0.0456  0.0152  0.0086 </r>
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0075  0.0496  0.0225  0.0875  0.0000  0.0007  0.0052  0.0237  0.0008 </r>
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+       <set comment="band 23">
+        <r>  0.0270  0.0005  0.0007  0.0075  0.0073  0.0079  0.0462  0.0061  0.0006 </r>
+       </set>
+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0710  0.0517  0.0005  0.0010  0.0979  0.0014  0.0017  0.0096  0.0143 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0099  0.0049  0.0618  0.0093  0.0639  0.0054  0.0804  0.0068  0.0010 </r>
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+       <set comment="band 27">
+        <r>  0.0675  0.0000  0.0345  0.0034  0.0140  0.0904  0.0021  0.1106  0.0011 </r>
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+       <set comment="band 28">
+        <r>  0.0101  0.0010  0.0080  0.0060  0.0506  0.0010  0.0483  0.0125  0.0043 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0038  0.0010  0.0104  0.0047  0.0060  0.0374  0.0023  0.0340  0.0110 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0053  0.0156  0.0238  0.0028  0.0063  0.0104  0.0030  0.0374  0.0152 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0001  0.0061  0.0007  0.0135  0.0094  0.0017  0.0530  0.0016  0.0439 </r>
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+       <set comment="band 36">
+        <r>  0.0200  0.0090  0.0091  0.0160  0.0188  0.0344  0.0191  0.0001  0.0003 </r>
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+       <set comment="band 37">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 8">
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+       <set comment="band 11">
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+        <r>  0.0187  0.0090  0.0576  0.0134  0.0002  0.0231  0.0029  0.0309  0.0001 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0243  0.0124  0.1299  0.0074  0.0018  0.0196  0.0028  0.0102  0.0001 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0492  0.0213  0.0106  0.0334  0.0008  0.0130  0.0232  0.0155  0.0004 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0770  0.0339  0.0336  0.0172  0.0050  0.0081  0.0489  0.0047  0.0001 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0348  0.0384  0.0008  0.0027  0.0252  0.0001  0.0060  0.0000  0.1081 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0932  0.0043  0.0021  0.0312  0.0846  0.0001  0.0334  0.0001  0.0693 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0047  0.0253  0.0003  0.1123  0.0245  0.0000  0.0067  0.0015  0.0107 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0177  0.0752  0.0003  0.0034  0.0348  0.0020  0.0200  0.0001  0.0555 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0096  0.0089  0.0178  0.0054  0.0006  0.1922  0.0004  0.1615  0.0000 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2663  0.0201  0.0010  0.0000  0.0350  0.0042  0.0032  0.0452  0.0141 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2987  0.0010  0.0010  0.0127  0.0321  0.0073  0.0040  0.0109  0.0168 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0004  0.0163  0.0137  0.0026  0.0005  0.0085  0.0020  0.0450  0.0446 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0618  0.0000  0.0557  0.0096  0.0012  0.0106  0.0088  0.0013  0.0040 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0001  0.0080  0.0147  0.0210  0.0000  0.0295  0.0031  0.0003  0.0115 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0316  0.0885  0.0003  0.1255  0.0156  0.0000  0.0009  0.0188  0.0024 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0643  0.0184  0.0077  0.0003  0.0049  0.0205  0.0762  0.0037  0.0237 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0180  0.0037  0.0341  0.0011  0.0399  0.0172  0.1990  0.0020  0.0077 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0156  0.0365  0.0060  0.0305  0.0207  0.0052  0.0002  0.0013  0.0014 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0036  0.0083  0.0057  0.0123  0.0156  0.0058  0.0122  0.0128  0.0003 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0933  0.0086  0.0561  0.0008  0.0427  0.0091  0.0000  0.0062  0.0002 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0031  0.0217  0.0013  0.0060  0.0828  0.0078  0.0008  0.0028  0.0008 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0913  0.0008  0.0378  0.0263  0.0567  0.0013  0.0706  0.0032  0.0001 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0010  0.0223  0.0086  0.0093  0.0464  0.0245  0.0090  0.0023  0.0010 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0080  0.0014  0.0441  0.0026  0.0021  0.1290  0.0006  0.1651  0.0001 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0301  0.0002  0.0091  0.0021  0.0020  0.0615  0.0008  0.0484  0.0031 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0193  0.0060  0.0188  0.0326  0.0008  0.0026  0.0055  0.0002  0.0409 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0022  0.0204  0.0131  0.0001  0.0019  0.0002  0.0120  0.0003  0.1849 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0241  0.0022  0.0082  0.0028  0.0065  0.0070  0.0293  0.0004  0.1019 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0471  0.0266  0.0103  0.0021  0.0141  0.0099  0.0185  0.0131  0.0034 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0004  0.0208  0.0052  0.0034  0.0172  0.0057  0.0274  0.0276  0.0004 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0019  0.0001  0.0002  0.0049  0.0029  0.0214  0.0366  0.0223  0.0202 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0006  0.0001  0.0198  0.0008  0.0003  0.0249  0.0104  0.0000  0.0118 </r>
+       </set>
+      </set>
+      <set comment="kpoint 159">
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+        <r>  0.0000  0.4764  0.0050  0.5053  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
+        <r>  0.0000  0.0176  0.9692  0.0010  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4935  0.0136  0.4812  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
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+       </set>
+       <set comment="band 5">
+        <r>  0.0791  0.0354  0.0019  0.0179  0.0117  0.0002  0.0039  0.0002  0.0003 </r>
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
+        <r>  0.0497  0.0122  0.0231  0.0262  0.0006  0.0130  0.0291  0.0182  0.0005 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0452  0.0446  0.0397  0.0212  0.0031  0.0153  0.0465  0.0083  0.0001 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
+        <r>  0.0740  0.0214  0.0002  0.0045  0.0140  0.0115  0.0004  0.0841  0.0134 </r>
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+        <r>  0.0366  0.0493  0.0159  0.0143  0.0145  0.0605  0.0000  0.0499  0.0130 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0439  0.0033  0.0035  0.0773  0.0370  0.0500  0.0226  0.0107  0.0062 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0003  0.0153  0.0133  0.0123  0.0198  0.0062  0.0080  0.0584  0.0861 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0160  0.0491  0.0001  0.0077  0.0433  0.0251  0.0078  0.0602  0.0189 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4475  0.0006  0.0001  0.0143  0.0242  0.0295  0.0185  0.0083  0.0009 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0025  0.0338  0.0087  0.0191  0.0039  0.0031  0.0368  0.0393  0.0172 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1863  0.0026  0.0084  0.0005  0.0000  0.0185  0.0808  0.0000  0.0084 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0065  0.0000  0.0184  0.0383  0.0023  0.0059  0.0200  0.0135  0.0006 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0361  0.0421  0.0192  0.0305  0.0303  0.0032  0.0029  0.0335  0.0264 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0050  0.0103  0.0786  0.0000  0.0445  0.0396  0.0465  0.0110  0.0094 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0088  0.0001  0.0133  0.0003  0.0014  0.0116  0.0383  0.0064  0.0000 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0077  0.0440  0.0122  0.0879  0.0047  0.0001  0.0027  0.0151  0.0009 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0775  0.0015  0.0017  0.0303  0.0197  0.0812  0.0000  0.0127  0.0268 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0432  0.0643  0.0064  0.0029  0.0947  0.0013  0.0011  0.0077  0.0231 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0014  0.0008  0.0422  0.0086  0.0260  0.0088  0.1110  0.0116  0.0003 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.1026  0.0004  0.0223  0.0007  0.0275  0.0801  0.0040  0.0965  0.0005 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0061  0.0033  0.0073  0.0103  0.0562  0.0031  0.0369  0.0081  0.0043 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0137  0.0035  0.0160  0.0005  0.0015  0.0583  0.0037  0.0007  0.0039 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0004  0.0027  0.0179  0.0069  0.0080  0.0077  0.0008  0.0324  0.0094 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0092  0.0288  0.0156  0.0201  0.0109  0.0011  0.0229  0.0234  0.0697 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0179  0.0023  0.0004  0.0040  0.0004  0.0004  0.0010  0.0473  0.0565 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0044  0.0518  0.0344  0.0102  0.0110  0.0143  0.0003  0.0089  0.0217 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0318  0.0030  0.0057  0.0063  0.0059  0.0026  0.0000  0.0126  0.0565 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0192  0.0005  0.0156  0.0081  0.0020  0.0491  0.0723  0.0052  0.0313 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0052  0.0014  0.0001  0.0000  0.0306  0.0068  0.0081  0.0013  0.0557 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0125  0.0061  0.0004  0.0000  0.0022  0.0433  0.0006  0.0003  0.0211 </r>
+       </set>
+      </set>
+      <set comment="kpoint 162">
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+        <r>  0.0000  0.3610  0.0896  0.5362  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2371  0.7484  0.0021  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3895  0.1496  0.4491  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0816  0.0113  0.0048  0.0346  0.0018  0.0003  0.0005  0.0008  0.0007 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0442  0.0496  0.0107  0.0127  0.0143  0.0010  0.0050  0.0015  0.0013 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0710  0.0020  0.0450  0.0262  0.0000  0.0078  0.0029  0.0165  0.0004 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0482  0.0390  0.0640  0.0119  0.0054  0.0243  0.0013  0.0078  0.0009 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0298  0.0001  0.0463  0.0125  0.0000  0.0069  0.0505  0.0195  0.0029 </r>
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+       <set comment="band 9">
+        <r>  0.0408  0.0760  0.0014  0.0274  0.0203  0.0146  0.0116  0.0047  0.0332 </r>
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+       <set comment="band 10">
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+       </set>
+       <set comment="band 11">
+        <r>  0.0493  0.0105  0.0354  0.0372  0.0626  0.0003  0.0055  0.0014  0.0741 </r>
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+       <set comment="band 12">
+        <r>  0.0857  0.0406  0.0106  0.0054  0.0016  0.0690  0.0025  0.0455  0.0028 </r>
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+       <set comment="band 13">
+        <r>  0.0248  0.0116  0.0005  0.0815  0.0550  0.0256  0.0249  0.0014  0.0143 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
+        <r>  0.1091  0.0348  0.0000  0.0003  0.0732  0.0427  0.0029  0.0491  0.0413 </r>
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0188  0.0304  0.0009  0.0206  0.0050  0.0014  0.0764  0.0331  0.0071 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0416  0.0006  0.0146  0.0352  0.0033  0.0008  0.0039  0.0150  0.0001 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0058  0.0005  0.0140  0.0029  0.0010  0.0092  0.0402  0.0016  0.0003 </r>
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 32">
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+       <set comment="band 18">
+        <r>  0.0054  0.0051  0.0847  0.0051  0.0003  0.0128  0.0019  0.0128  0.0000 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0000  0.0045  0.0000  0.0045  0.0000  0.0014  0.0000  0.0014  0.0162 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0178  0.0258  0.0031  0.0258  0.0002  0.0128  0.0004  0.0128  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0000  0.1444  0.0000  0.1444  0.0000  0.0023  0.0000  0.0023  0.0098 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0915  0.0002  0.0113  0.0002  0.0424  0.0001  0.3137  0.0001  0.0000 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0378  0.0000  0.0019  0.0000  0.0613  0.0000  0.0122  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0004  0.0000  0.0004  0.0000  0.0122  0.0000  0.0122  0.0000 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0000  0.0285  0.0000  0.0285  0.0000  0.0101  0.0000  0.0101  0.0004 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0404  0.0007  0.1167  0.0007  0.0231  0.0047  0.0000  0.0047  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0403  0.0000  0.0403  0.0000  0.0061  0.0000  0.0061  0.0006 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.1392  0.0039  0.0212  0.0039  0.1929  0.0005  0.0530  0.0005  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0011  0.0007  0.0239  0.0007  0.0003  0.1755  0.0000  0.1755  0.0000 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0058  0.0000  0.0486  0.0000  0.0002  0.0295  0.0004  0.0295  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0310  0.0320  0.0034  0.0320  0.0006  0.0011  0.0010  0.0011  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0029  0.0000  0.0029  0.0000  0.0000  0.0000  0.0000  0.3953 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0855  0.0089  0.0057  0.0089  0.0149  0.0007  0.0142  0.0007  0.0000 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0135  0.0002  0.0083  0.0002  0.0107  0.0181  0.0472  0.0181  0.0000 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0036  0.0023  0.0021  0.0023  0.0156  0.0267  0.0740  0.0267  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0001  0.0000  0.0001  0.0000  0.0331  0.0000  0.0331  0.0006 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0001  0.0004  0.0051  0.0004  0.0037  0.0048  0.0349  0.0048  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 165">
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+        <r>  0.0000  0.4909  0.0001  0.4955  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0023  0.9844  0.0010  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4942  0.0032  0.4909  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.0306  0.0392  0.0002  0.0484  0.0019  0.0001  0.0006  0.0001  0.0003 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.1249  0.0162  0.0011  0.0065  0.0117  0.0000  0.0039  0.0000  0.0001 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0187  0.0104  0.0576  0.0119  0.0002  0.0257  0.0029  0.0283  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0248  0.0105  0.1305  0.0088  0.0018  0.0161  0.0029  0.0130  0.0000 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0495  0.0253  0.0107  0.0293  0.0009  0.0138  0.0232  0.0146  0.0000 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0786  0.0275  0.0340  0.0219  0.0053  0.0068  0.0489  0.0057  0.0000 </r>
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+       <set comment="band 10">
+        <r>  0.0089  0.0232  0.0002  0.0009  0.0065  0.0001  0.0018  0.0000  0.1532 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.1173  0.0221  0.0025  0.0426  0.0964  0.0001  0.0358  0.0001  0.0159 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0114  0.0198  0.0004  0.0986  0.0349  0.0000  0.0130  0.0014  0.0248 </r>
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+       <set comment="band 13">
+        <r>  0.0136  0.0820  0.0003  0.0068  0.0322  0.0016  0.0149  0.0001  0.0452 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0016  0.0073  0.0026  0.0063  0.0001  0.2085  0.0001  0.1959  0.0000 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.4930  0.0031  0.0102  0.0000  0.0650  0.0002  0.0085  0.0104  0.0012 </r>
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+       <set comment="band 16">
+        <r>  0.0567  0.0106  0.0000  0.0004  0.0060  0.0004  0.0005  0.0242  0.0575 </r>
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+       <set comment="band 17">
+        <r>  0.0588  0.0005  0.0203  0.0137  0.0045  0.0281  0.0006  0.0259  0.0258 </r>
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+       <set comment="band 18">
+        <r>  0.0250  0.0048  0.0714  0.0080  0.0012  0.0165  0.0082  0.0015  0.0056 </r>
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+       <set comment="band 19">
+        <r>  0.0170  0.0344  0.0003  0.0007  0.0008  0.0000  0.0001  0.0026  0.0113 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0102  0.0177  0.0011  0.1115  0.0006  0.0088  0.0033  0.0278  0.0000 </r>
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0589  0.0010  0.0423  0.0003  0.0406  0.0024  0.2814  0.0008  0.0002 </r>
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+       <set comment="band 23">
+        <r>  0.0066  0.0002  0.0003  0.0000  0.0040  0.0112  0.0000  0.0098  0.0000 </r>
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+       <set comment="band 24">
+        <r>  0.0164  0.0091  0.0064  0.0081  0.0596  0.0003  0.0140  0.0030  0.0003 </r>
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+       <set comment="band 25">
+        <r>  0.1097  0.0034  0.0547  0.0053  0.0550  0.0077  0.0000  0.0081  0.0000 </r>
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+       <set comment="band 26">
+        <r>  0.0002  0.0471  0.0009  0.0409  0.0118  0.0044  0.0028  0.0012  0.0013 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0287  0.0000  0.0116  0.0003  0.0015  0.0587  0.0010  0.0538  0.0002 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0003  0.0109  0.0023  0.0028  0.0003  0.0000  0.0030  0.0006  0.3380 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0000  0.0015  0.0012  0.0021  0.0006  0.0126  0.0002  0.0364  0.0129 </r>
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 25">
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+       <set comment="band 32">
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+       <set comment="band 36">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.1237  0.0443  0.0000  0.0060  0.0918  0.0061  0.0002  0.0109  0.0026 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0212  0.0235  0.0000  0.0265  0.0201  0.0020  0.0157  0.0012  0.0030 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0072  0.0031  0.0475  0.0081  0.0645  0.0133  0.0982  0.0217  0.0001 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0494  0.0000  0.0551  0.0068  0.0224  0.0896  0.0041  0.0975  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0038  0.0037  0.0011  0.0016  0.0024  0.0274  0.0065  0.0109  0.0017 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0255  0.0068  0.0188  0.0001  0.0088  0.0585  0.0000  0.0634  0.0009 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0254  0.0004  0.0149  0.0318  0.0013  0.0060  0.0235  0.0001  0.0441 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0110  0.0106  0.0000  0.0029  0.0001  0.0022  0.0013  0.0219  0.0890 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0018  0.0336  0.0272  0.0007  0.0060  0.0037  0.0071  0.0157  0.0743 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0454  0.0006  0.0013  0.0015  0.0034  0.0048  0.0121  0.0092  0.1014 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0051  0.0053  0.0214  0.0006  0.0020  0.0420  0.0608  0.0159  0.0154 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0279  0.0068  0.0066  0.0531  0.0037  0.0099  0.0006  0.0178 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0168  0.0017  0.0058  0.0001  0.0000  0.0202  0.0016  0.0054  0.0046 </r>
+       </set>
+      </set>
+      <set comment="kpoint 168">
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+        <r>  0.0000  0.4500  0.0184  0.5183  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
+        <r>  0.0000  0.0851  0.8937  0.0088  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4524  0.0756  0.4603  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0689  0.0179  0.0031  0.0395  0.0026  0.0004  0.0008  0.0007  0.0007 </r>
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+       <set comment="band 5">
+        <r>  0.0719  0.0403  0.0057  0.0134  0.0115  0.0007  0.0038  0.0005  0.0007 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0547  0.0073  0.0516  0.0188  0.0001  0.0109  0.0040  0.0173  0.0002 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0473  0.0277  0.0759  0.0140  0.0049  0.0206  0.0022  0.0106  0.0003 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0425  0.0046  0.0424  0.0151  0.0002  0.0113  0.0413  0.0183  0.0006 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0003  0.0871  0.0141  0.0336  0.0025  0.0240  0.0442  0.0118  0.0127 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0529  0.0030  0.0266  0.0056  0.0212  0.0037  0.0065  0.0060  0.0742 </r>
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+       <set comment="band 11">
+        <r>  0.0951  0.0006  0.0191  0.0480  0.0645  0.0000  0.0114  0.0000  0.0523 </r>
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0516  0.0005  0.0030  0.0741  0.0312  0.0798  0.0254  0.0267  0.0024 </r>
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+       <set comment="band 14">
+        <r>  0.0000  0.0530  0.0086  0.0007  0.0438  0.0014  0.0133  0.0160  0.1011 </r>
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+       <set comment="band 15">
+        <r>  0.0714  0.0088  0.0000  0.0136  0.0218  0.0335  0.0008  0.1183  0.0011 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3483  0.0093  0.0037  0.0069  0.0228  0.0077  0.0223  0.0003  0.0026 </r>
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+       <set comment="band 17">
+        <r>  0.1009  0.0188  0.0107  0.0330  0.0020  0.0204  0.0168  0.0110  0.0180 </r>
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+       <set comment="band 18">
+        <r>  0.1107  0.0000  0.0027  0.0047  0.0001  0.0342  0.0915  0.0016  0.0131 </r>
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+       <set comment="band 19">
+        <r>  0.0659  0.0400  0.0072  0.0000  0.0037  0.0007  0.0000  0.0038  0.0002 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0046  0.0034  0.0097  0.0083  0.0004  0.0161  0.0247  0.0004  0.0000 </r>
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+       <set comment="band 23">
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+        <r>  0.0303  0.0249  0.0073  0.0753  0.0473  0.0394  0.0053  0.0021  0.0148 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0685  0.0079  0.0029  0.0114  0.0030  0.0187  0.0174  0.0217  0.0031 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0094  0.0002  0.0066  0.0011  0.0002  0.0516  0.0025  0.0011  0.0035 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       </set>
+       <set comment="band 31">
+        <r>  0.0039  0.0274  0.0000  0.0392  0.0040  0.0013  0.0016  0.0028  0.0827 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0073  0.0214  0.0000  0.0040  0.0027  0.0161  0.0011  0.0299 </r>
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+       <set comment="band 37">
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+      <set comment="kpoint 171">
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+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 36">
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+        <r>  0.0037  0.0061  0.0014  0.0033  0.0000  0.0193  0.0006  0.0126  0.0002 </r>
+       </set>
+      </set>
+      <set comment="kpoint 174">
+       <set comment="band 1">
+        <r>  0.0000  0.4738  0.0046  0.5082  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0569  0.9114  0.0194  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4567  0.0717  0.4599  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0492  0.0252  0.0024  0.0466  0.0027  0.0005  0.0008  0.0008  0.0009 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0927  0.0321  0.0061  0.0081  0.0106  0.0005  0.0034  0.0003  0.0005 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0546  0.0099  0.0520  0.0156  0.0002  0.0124  0.0041  0.0156  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0481  0.0238  0.0764  0.0170  0.0051  0.0178  0.0022  0.0128  0.0001 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0439  0.0071  0.0428  0.0125  0.0003  0.0130  0.0411  0.0165  0.0001 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0022  0.0697  0.0256  0.0405  0.0001  0.0246  0.0518  0.0173  0.0032 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0237  0.0142  0.0093  0.0078  0.0103  0.0002  0.0009  0.0028  0.1084 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.1268  0.0066  0.0245  0.0413  0.0753  0.0002  0.0090  0.0000  0.0208 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0015  0.0348  0.0062  0.0176  0.0355  0.0403  0.0047  0.0495  0.0533 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0302  0.0078  0.0000  0.0747  0.0556  0.0879  0.0311  0.0343  0.0041 </r>
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+       <set comment="band 14">
+        <r>  0.0055  0.0645  0.0075  0.0057  0.0252  0.0256  0.0027  0.0308  0.0753 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2315  0.0001  0.0066  0.0059  0.0227  0.0136  0.0173  0.0764  0.0020 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1212  0.0119  0.0044  0.0041  0.0079  0.0032  0.0082  0.0271  0.0225 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2136  0.0003  0.0024  0.0274  0.0136  0.0434  0.0017  0.0027  0.0158 </r>
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+       <set comment="band 18">
+        <r>  0.0979  0.0094  0.0049  0.0022  0.0002  0.0144  0.0766  0.0010  0.0044 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0507  0.0768  0.0183  0.0285  0.0002  0.0086  0.0124  0.0009  0.0010 </r>
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+       <set comment="band 20">
+        <r>  0.0007  0.0066  0.1030  0.0323  0.0336  0.0039  0.0907  0.0147  0.0003 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0092  0.0172  0.0242  0.0364  0.0010  0.0002  0.0084  0.0737  0.0263 </r>
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+       <set comment="band 22">
+        <r>  0.0038  0.0025  0.0119  0.0088  0.0019  0.0441  0.0203  0.0023  0.0024 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0266  0.0159  0.0004  0.0132  0.0028  0.0315  0.0021  0.0027  0.0339 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0048  0.0061  0.0039  0.0442  0.1085  0.0119  0.0225  0.0025  0.0023 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0917  0.0625  0.0094  0.0070  0.0607  0.0012  0.0004  0.0071  0.0036 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0161  0.0277  0.0003  0.0393  0.0100  0.0002  0.0120  0.0016  0.0047 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0835  0.0004  0.0263  0.0012  0.0539  0.0910  0.0003  0.0978  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0074  0.0015  0.0406  0.0058  0.0228  0.0093  0.1210  0.0118  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0029  0.0004  0.0014  0.0017  0.0000  0.0369  0.0009  0.0087  0.0026 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0099  0.0118  0.0451  0.0032  0.0116  0.0401  0.0020  0.0585  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0051  0.0093  0.0008  0.0086  0.0000  0.0019  0.0007  0.0201  0.0468 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0383  0.0006  0.0199  0.0266  0.0023  0.0032  0.0362  0.0000  0.0263 </r>
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+       <set comment="band 33">
+        <r>  0.0012  0.0412  0.0175  0.0002  0.0064  0.0017  0.0026  0.0214  0.1337 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0432  0.0000  0.0055  0.0026  0.0065  0.0175  0.0210  0.0000  0.1106 </r>
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
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+       <set comment="band 37">
+        <r>  0.0091  0.0032  0.0005  0.0055  0.0023  0.0222  0.0007  0.0058  0.0003 </r>
+       </set>
+      </set>
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
+        <r>  0.0043  0.0062  0.0187  0.0519  0.0010  0.0131  0.0323  0.0177  0.0625 </r>
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 16">
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+       <set comment="band 18">
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+        <r>  0.0395  0.0000  0.0009  0.0037  0.0015  0.0514  0.0050  0.0046  0.0342 </r>
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+       <set comment="band 24">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+        <r>  0.0969  0.0025  0.0687  0.0007  0.0644  0.0122  0.0057  0.0105  0.0017 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0281  0.0433  0.0046  0.0034  0.0090  0.0885  0.0001  0.0700  0.0325 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0181  0.0140  0.0093  0.0793  0.1305  0.0356  0.0128  0.0175  0.0001 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.1329  0.0011  0.0027  0.0173  0.0001  0.0075  0.0281  0.0026  0.0716 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0487  0.0384  0.0014  0.0071  0.0097  0.0116  0.0307  0.0828  0.0707 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0925  0.0188  0.0016  0.0048  0.0011  0.0080  0.0148  0.0284  0.0019 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2981  0.0010  0.0006  0.0239  0.0143  0.0520  0.0027  0.0000  0.0086 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1055  0.0015  0.0100  0.0017  0.0004  0.0115  0.1035  0.0028  0.0021 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0004  0.0679  0.0367  0.0232  0.0005  0.0121  0.0003  0.0164  0.0019 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0001  0.0088  0.0624  0.0001  0.0111  0.0047  0.0252  0.0131  0.0025 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0455  0.0113  0.0605  0.0400  0.0241  0.0185  0.0146  0.0008  0.0044 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0481  0.0334  0.0005  0.0120  0.0035  0.0252  0.0018  0.0966  0.0087 </r>
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+       <set comment="band 23">
+        <r>  0.0284  0.0018  0.0047  0.0456  0.0060  0.0525  0.0001  0.0008  0.0562 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0017  0.0024  0.0029  0.0492  0.1395  0.0002  0.0277  0.0002  0.0006 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0058  0.0656  0.0269  0.0001  0.0083  0.0156  0.0136  0.0000  0.0135 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0112  0.0164  0.0009  0.0325  0.0071  0.0010  0.0239  0.0079  0.0065 </r>
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+       <set comment="band 27">
+        <r>  0.1469  0.0058  0.0057  0.0000  0.0417  0.0194  0.0304  0.0170  0.0001 </r>
+       </set>
+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0029  0.0203  0.0077  0.0039  0.0036  0.0156  0.0044  0.0097  0.0175 </r>
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+       <set comment="band 30">
+        <r>  0.0025  0.0035  0.0564  0.0299  0.0088  0.0095  0.0262  0.0235  0.0060 </r>
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+       <set comment="band 31">
+        <r>  0.0124  0.0007  0.0024  0.0003  0.0000  0.0084  0.0039  0.0095  0.0051 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0042  0.0480  0.0128  0.0005  0.0055  0.0005  0.0036  0.0170  0.1958 </r>
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+       <set comment="band 34">
+        <r>  0.0277  0.0129  0.0101  0.0188  0.0240  0.0280  0.0166  0.0081  0.0494 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0156  0.0003  0.0055  0.0003  0.0202  0.0070  0.0000  0.0005  0.0131 </r>
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+       <set comment="band 37">
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+       </set>
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+      <set comment="kpoint 181">
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+       <set comment="band 2">
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+       <set comment="band 8">
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+       <set comment="band 14">
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+       </set>
+       <set comment="band 18">
+        <r>  0.1702  0.0011  0.0069  0.0011  0.0000  0.0001  0.1129  0.0001  0.0000 </r>
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+       <set comment="band 19">
+        <r>  0.0000  0.0354  0.0000  0.0354  0.0000  0.0311  0.0000  0.0311  0.0016 </r>
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+       <set comment="band 20">
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+       </set>
+       <set comment="band 21">
+        <r>  0.0000  0.0502  0.0000  0.0502  0.0000  0.0018  0.0000  0.0018  0.0036 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0908  0.0033  0.0004  0.0033  0.0016  0.0688  0.0031  0.0688  0.0000 </r>
+       </set>
+       <set comment="band 23">
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+       </set>
+       <set comment="band 24">
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+       <set comment="band 25">
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+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0425  0.0000  0.0425  0.0000  0.0020  0.0000  0.0020  0.0108 </r>
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+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0015  0.0003  0.0115  0.0003  0.0303  0.0892  0.0695  0.0892  0.0000 </r>
+       </set>
+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0000  0.0018  0.0000  0.0018  0.0000  0.0138  0.0000  0.0138  0.0003 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+        <r>  0.0162  0.0144  0.0050  0.0144  0.1044  0.0174  0.0116  0.0174  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0194  0.0000  0.0194  0.0000  0.0341  0.0000  0.0341  0.1011 </r>
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+       <set comment="band 25">
+        <r>  0.0016  0.0005  0.0003  0.0005  0.0169  0.0235  0.0996  0.0235  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0192  0.0000  0.0192  0.0000  0.0024  0.0000  0.0024  0.0098 </r>
+       </set>
+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0310  0.0000  0.0310  0.0000  0.0039  0.0000  0.0039  0.0045 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0588  0.0103  0.0075  0.0103  0.0024  0.0013  0.0162  0.0013  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0148  0.0024  0.0622  0.0024  0.0101  0.0015  0.1765  0.0015  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0215  0.0000  0.0215  0.0000  0.0008  0.0000  0.0008  0.2165 </r>
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+       <set comment="band 33">
+        <r>  0.0000  0.0060  0.0000  0.0060  0.0000  0.0315  0.0000  0.0315  0.0389 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0002  0.0000  0.0002  0.0000  0.0094  0.0000  0.0094  0.0017 </r>
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+       <set comment="band 37">
+        <r>  0.0061  0.0030  0.0229  0.0030  0.0067  0.0009  0.0004  0.0009  0.0000 </r>
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+      </set>
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 13">
+        <r>  0.1916  0.0001  0.0001  0.0155  0.0279  0.0001  0.0006  0.0279  0.0018 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+        <r>  0.0000  0.0014  0.0014  0.0000  0.0000  0.0000  0.0181  0.0000  0.0060 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0035  0.0021  0.0021  0.0194  0.0210  0.0117  0.0050  0.0210  0.0151 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0005  0.0005  0.0004  0.0141  0.0039  0.0031  0.0141  0.0094 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0108  0.0108  0.0000  0.0066  0.0000  0.0357  0.0066  0.0119 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0009  0.0015  0.0015  0.0005  0.0021  0.0234  0.0027  0.0021  0.0080 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0065  0.0065  0.0000  0.0061  0.0000  0.0055  0.0061  0.0018 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0022  0.0106  0.0106  0.0132  0.0003  0.0013  0.0037  0.0003  0.0112 </r>
+       </set>
+      </set>
+      <set comment="kpoint 190">
+       <set comment="band 1">
+        <r>  0.0000  0.3936  0.3936  0.2007  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1004  0.1004  0.7875  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4941  0.4942  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1250  0.0038  0.0038  0.0014  0.0000  0.0001  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0100  0.0310  0.0310  0.0068  0.0021  0.0517  0.0031  0.0021  0.0093 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0000  0.0225  0.0225  0.0000  0.0392  0.0000  0.0079  0.0392  0.0026 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0379  0.0243  0.0243  0.1051  0.0243  0.0011  0.0006  0.0243  0.0017 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0000  0.0331  0.0331  0.0000  0.0338  0.0000  0.0242  0.0338  0.0081 </r>
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+       <set comment="band 9">
+        <r>  0.0073  0.0115  0.0115  0.0184  0.0099  0.0206  0.0202  0.0099  0.0607 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0492  0.0497  0.0497  0.0717  0.0003  0.0746  0.0002  0.0003  0.0007 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0000  0.1064  0.1064  0.0000  0.0000  0.0000  0.0336  0.0000  0.0112 </r>
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+       <set comment="band 12">
+        <r>  0.0810  0.0003  0.0003  0.1163  0.0565  0.0155  0.0003  0.0565  0.0009 </r>
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+       <set comment="band 13">
+        <r>  0.0000  0.0021  0.0021  0.0000  0.0062  0.0000  0.0147  0.0062  0.0049 </r>
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+       <set comment="band 14">
+        <r>  0.0000  0.0044  0.0044  0.0000  0.0154  0.0000  0.0425  0.0154  0.0142 </r>
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+       <set comment="band 15">
+        <r>  0.0325  0.0003  0.0003  0.0098  0.0050  0.0179  0.0127  0.0050  0.0382 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4429  0.0495  0.0495  0.0166  0.0039  0.0191  0.0014  0.0039  0.0042 </r>
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+       <set comment="band 17">
+        <r>  0.0000  0.0411  0.0411  0.0000  0.0009  0.0000  0.1221  0.0009  0.0407 </r>
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+       <set comment="band 18">
+        <r>  0.1042  0.0281  0.0281  0.0041  0.0001  0.0073  0.0247  0.0001  0.0742 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1849  0.0008  0.0008  0.0378  0.0030  0.0001  0.0249  0.0030  0.0746 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.2934  0.0013  0.0013  0.0043  0.0139  0.0097  0.0001  0.0139  0.0002 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0277  0.0007  0.0007  0.0278  0.0050  0.0142  0.0311  0.0050  0.0933 </r>
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+       <set comment="band 22">
+        <r>  0.0000  0.0124  0.0124  0.0000  0.0053  0.0000  0.1305  0.0053  0.0435 </r>
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+       <set comment="band 23">
+        <r>  0.0329  0.0098  0.0098  0.0400  0.1172  0.0528  0.0001  0.1172  0.0003 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0089  0.0089  0.0000  0.1093  0.0000  0.0025  0.1093  0.0008 </r>
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+       <set comment="band 25">
+        <r>  0.0214  0.0054  0.0054  0.0306  0.0374  0.3157  0.0000  0.0374  0.0001 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0629  0.0533  0.0533  0.0069  0.0056  0.0116  0.0024  0.0056  0.0071 </r>
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+       <set comment="band 27">
+        <r>  0.0000  0.0009  0.0009  0.0000  0.1296  0.0000  0.0195  0.1296  0.0065 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0028  0.0000  0.0000  0.0000  0.0000  0.0267  0.0088  0.0000  0.0263 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0039  0.0039  0.0000  0.0128  0.0000  0.0124  0.0128  0.0041 </r>
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+       <set comment="band 30">
+        <r>  0.0030  0.0059  0.0059  0.0001  0.0133  0.0011  0.0158  0.0133  0.0475 </r>
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+       <set comment="band 31">
+        <r>  0.0000  0.0021  0.0021  0.0000  0.0006  0.0000  0.0166  0.0006  0.0055 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0035  0.0012  0.0012  0.0135  0.0015  0.0134  0.0041  0.0015  0.0122 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0000  0.0189  0.0189  0.0000  0.0052  0.0000  0.0333  0.0052  0.0111 </r>
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+       <set comment="band 35">
+        <r>  0.0018  0.0012  0.0012  0.0005  0.0005  0.0352  0.0037  0.0005  0.0110 </r>
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+       <set comment="band 36">
+        <r>  0.0000  0.0050  0.0050  0.0000  0.0100  0.0000  0.0011  0.0100  0.0004 </r>
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+       <set comment="band 37">
+        <r>  0.0191  0.0200  0.0199  0.0090  0.0012  0.0023  0.0010  0.0012  0.0031 </r>
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+       <set comment="band 2">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 19">
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+       <set comment="band 22">
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+       <set comment="band 32">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 10">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+        <r>  0.0262  0.0123  0.0123  0.0252  0.1636  0.0008  0.0004  0.1636  0.0013 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0161  0.0161  0.0000  0.0128  0.0000  0.0180  0.0128  0.0060 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.5357  0.0059  0.0059  0.0012  0.0238  0.0637  0.0020  0.0238  0.0060 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0000  0.0029  0.0029  0.0000  0.0283  0.0000  0.0421  0.0283  0.0140 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0598  0.0186  0.0186  0.0473  0.0135  0.0004  0.0109  0.0135  0.0327 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0000  0.0153  0.0153  0.0000  0.0044  0.0000  0.0083  0.0044  0.0028 </r>
+       </set>
+       <set comment="band 20">
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+       </set>
+       <set comment="band 21">
+        <r>  0.0096  0.0001  0.0001  0.0813  0.0046  0.0526  0.0505  0.0046  0.1515 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0000  0.0055  0.0055  0.0000  0.0226  0.0000  0.0253  0.0226  0.0084 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0102  0.0262  0.0262  0.0110  0.0100  0.0049  0.0020  0.0100  0.0061 </r>
+       </set>
+       <set comment="band 24">
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+       </set>
+       <set comment="band 25">
+        <r>  0.1515  0.0028  0.0028  0.0356  0.0000  0.0798  0.0001  0.0000  0.0003 </r>
+       </set>
+       <set comment="band 26">
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+       </set>
+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0000  0.0082  0.0082  0.0000  0.1904  0.0000  0.0006  0.1904  0.0002 </r>
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+       <set comment="band 30">
+        <r>  0.0327  0.0008  0.0008  0.0351  0.0005  0.0027  0.0006  0.0005  0.0019 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0000  0.0027  0.0027  0.0000  0.0106  0.0000  0.1283  0.0106  0.0428 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 2">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0000  0.0090  0.0090  0.0000  0.2612  0.0000  0.0000  0.2612  0.0000 </r>
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+       <set comment="band 26">
+        <r>  0.0000  0.0090  0.0090  0.0000  0.2612  0.0000  0.0000  0.2612  0.0000 </r>
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+       <set comment="band 27">
+        <r>  0.0000  0.0000  0.0000  0.0023  0.0000  0.0000  0.0379  0.0000  0.1136 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0637  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 29">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.1307  0.0000  0.0436 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0022  0.0022  0.0000  0.0013  0.0000  0.0000  0.0013  0.0000 </r>
+       </set>
+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0374  0.0000  0.0124 </r>
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+       <set comment="band 37">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 17">
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+       <set comment="band 27">
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+       </set>
+       <set comment="band 31">
+        <r>  0.0019  0.0080  0.0001  0.0000  0.0048  0.0009  0.0003  0.0105  0.0473 </r>
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+       <set comment="band 32">
+        <r>  0.0049  0.0056  0.0002  0.0049  0.0000  0.0125  0.0066  0.0015  0.0040 </r>
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+       <set comment="band 33">
+        <r>  0.0089  0.0012  0.0001  0.0411  0.0427  0.0002  0.0005  0.0180  0.0034 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0015  0.0142  0.0267  0.0001  0.0092  0.0049  0.0140  0.0083  0.0143 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0209  0.0016  0.0182  0.0026  0.0001  0.0586  0.0013  0.0004  0.0020 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0243  0.0185  0.0000  0.0102  0.0002  0.0197  0.0068  0.0027  0.0117 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0019  0.0083  0.0088  0.0050  0.0098  0.0129  0.0048  0.0020  0.0011 </r>
+       </set>
+      </set>
+      <set comment="kpoint 206">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
+        <r>  0.0589  0.0346  0.0044  0.1042  0.0279  0.0001  0.0029  0.0019  0.0011 </r>
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0001  0.0013  0.0010  0.0266  0.0098  0.0044  0.0001  0.0010  0.0008 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0091  0.0031  0.0115  0.0000  0.0149  0.0003  0.0154  0.0015  0.0157 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 36">
+        <r>  0.0124  0.0015  0.0032  0.0000  0.0088  0.0067  0.0139  0.0267  0.0450 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0280  0.0017  0.0017  0.0010  0.0500  0.0001  0.0549  0.0013  0.0004 </r>
+       </set>
+      </set>
+      <set comment="kpoint 209">
+       <set comment="band 1">
+        <r>  0.0000  0.4487  0.4736  0.0646  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0463  0.0210  0.9206  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4927  0.4930  0.0026  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1013  0.0141  0.0170  0.0022  0.0002  0.0011  0.0001  0.0002  0.0002 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0449  0.0373  0.0317  0.0038  0.0007  0.0213  0.0012  0.0007  0.0051 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0086  0.0165  0.0339  0.0123  0.0227  0.0000  0.0011  0.0367  0.0024 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0715  0.0189  0.0006  0.1206  0.0160  0.0016  0.0027  0.0001  0.0028 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0112  0.0202  0.0475  0.0104  0.0203  0.0001  0.0002  0.0337  0.0162 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0526  0.0343  0.0000  0.0602  0.0153  0.0005  0.0225  0.0003  0.0459 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0502  0.0302  0.0406  0.0090  0.0006  0.0528  0.0248  0.0000  0.0335 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0408  0.0410  0.0206  0.0101  0.0003  0.0735  0.0675  0.0018  0.0001 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0506  0.0080  0.0186  0.0452  0.0970  0.0002  0.0094  0.0410  0.0116 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0174  0.0065  0.0003  0.0181  0.0072  0.0000  0.0662  0.0653  0.0131 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0051  0.0048  0.1056  0.0003  0.0074  0.0085  0.0523  0.0005  0.0002 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0037  0.0866  0.0018  0.0000  0.0020  0.0231  0.0055  0.0148  0.0668 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4414  0.0290  0.0094  0.0133  0.0368  0.0148  0.0000  0.0112  0.0054 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0514  0.0159  0.0355  0.0012  0.0062  0.0018  0.0094  0.0342  0.0000 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0047  0.0012  0.0004  0.0005  0.0021  0.0827  0.0242  0.0014  0.0720 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1595  0.0000  0.0000  0.0247  0.0153  0.0079  0.0169  0.0185  0.0484 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0595  0.0567  0.0698  0.0525  0.0314  0.0015  0.0006  0.0366  0.0047 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0025  0.0104  0.0024  0.0006  0.0193  0.0000  0.0386  0.0060  0.0100 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.1366  0.0333  0.0449  0.0395  0.0376  0.0020  0.0030  0.0362  0.0069 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0210  0.0031  0.0018  0.0002  0.0097  0.0207  0.0185  0.0145  0.0643 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0033  0.0000  0.0008  0.0002  0.0484  0.0016  0.0320  0.0350  0.0138 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0548  0.0205  0.0099  0.0222  0.0000  0.0860  0.0001  0.0000  0.0067 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0571  0.0062  0.0008  0.0646  0.0017  0.1379  0.0216  0.0007  0.0415 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0036  0.0043  0.0135  0.0017  0.1508  0.0011  0.0155  0.1585  0.0089 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0041  0.0142  0.0001  0.0004  0.0072  0.0115  0.0311  0.0380  0.0906 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0001  0.0008  0.0012  0.0355  0.0005  0.0801  0.0024  0.0156 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0303  0.0008  0.0051  0.0048  0.0018  0.0544  0.0253  0.0063  0.0018 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0105  0.0000  0.0013  0.0001  0.0124  0.0176  0.0022  0.0072  0.0017 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0059  0.0131  0.0026  0.0078  0.0002  0.0057  0.0022  0.0058  0.0022 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0001  0.0273  0.0341  0.0153  0.0005  0.0051  0.0064  0.0057  0.0013 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0054  0.0156  0.0738  0.0105  0.0000  0.0005  0.0007  0.0113 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0049  0.0572  0.0442  0.0005  0.0040  0.0012  0.0103  0.0073  0.0028 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0100  0.0001  0.0175  0.0007  0.0095  0.0034  0.0041  0.0350  0.0348 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0226  0.0008  0.0002  0.0002  0.0456  0.0001  0.0501  0.0010  0.0005 </r>
+       </set>
+      </set>
+      <set comment="kpoint 210">
+       <set comment="band 1">
+        <r>  0.0000  0.4620  0.4818  0.0431  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0319  0.0133  0.9426  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4936  0.4925  0.0021  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0951  0.0169  0.0201  0.0022  0.0002  0.0016  0.0002  0.0002  0.0002 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0531  0.0357  0.0305  0.0035  0.0006  0.0180  0.0010  0.0006  0.0044 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0086  0.0182  0.0323  0.0123  0.0239  0.0001  0.0006  0.0353  0.0020 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0746  0.0149  0.0001  0.1239  0.0129  0.0022  0.0025  0.0000  0.0033 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0117  0.0233  0.0458  0.0104  0.0212  0.0001  0.0000  0.0320  0.0140 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0609  0.0278  0.0002  0.0645  0.0126  0.0013  0.0215  0.0005  0.0468 </r>
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+       <set comment="band 10">
+        <r>  0.0439  0.0365  0.0326  0.0063  0.0008  0.0455  0.0337  0.0000  0.0410 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0508  0.0255  0.0176  0.0092  0.0003  0.0817  0.0743  0.0015  0.0000 </r>
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+       <set comment="band 12">
+        <r>  0.0167  0.0000  0.0446  0.0186  0.0621  0.0001  0.0505  0.0107  0.0219 </r>
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+       <set comment="band 13">
+        <r>  0.0457  0.0290  0.0000  0.0346  0.0517  0.0000  0.0501  0.1005  0.0040 </r>
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+       <set comment="band 14">
+        <r>  0.0169  0.0012  0.0804  0.0013  0.0080  0.0212  0.0057  0.0004  0.0212 </r>
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+       <set comment="band 15">
+        <r>  0.0071  0.0889  0.0107  0.0000  0.0001  0.0127  0.0042  0.0164  0.0325 </r>
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+       <set comment="band 16">
+        <r>  0.4754  0.0224  0.0160  0.0079  0.0405  0.0305  0.0001  0.0224  0.0043 </r>
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+       <set comment="band 17">
+        <r>  0.0182  0.0127  0.0188  0.0001  0.0108  0.0015  0.0202  0.0341  0.0025 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0019  0.0015  0.0030  0.0003  0.0081  0.0591  0.0338  0.0070  0.1045 </r>
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+       <set comment="band 19">
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+       <set comment="band 20">
+        <r>  0.0193  0.0437  0.0665  0.0708  0.0185  0.0017  0.0012  0.0305  0.0187 </r>
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+       <set comment="band 21">
+        <r>  0.0029  0.0200  0.0007  0.0048  0.0236  0.0001  0.0352  0.0022  0.0054 </r>
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+       <set comment="band 22">
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+       </set>
+       <set comment="band 23">
+        <r>  0.0369  0.0000  0.0003  0.0004  0.0071  0.0115  0.0140  0.0093  0.0456 </r>
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+       <set comment="band 24">
+        <r>  0.0029  0.0018  0.0005  0.0003  0.0429  0.0003  0.0294  0.0263  0.0139 </r>
+       </set>
+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0476  0.0023  0.0000  0.0685  0.0003  0.1091  0.0220  0.0000  0.0513 </r>
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+       <set comment="band 27">
+        <r>  0.0043  0.0078  0.0142  0.0019  0.1648  0.0007  0.0061  0.1720  0.0047 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0122  0.0001  0.0003  0.0020  0.0025  0.0285  0.0151  0.0130  0.0598 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0004  0.0028  0.0006  0.0012  0.0095  0.0035  0.1170  0.0231  0.0472 </r>
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+       <set comment="band 31">
+        <r>  0.0198  0.0012  0.0028  0.0032  0.0132  0.0152  0.0000  0.0053  0.0059 </r>
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+       <set comment="band 32">
+        <r>  0.0058  0.0208  0.0006  0.0114  0.0029  0.0011  0.0053  0.0055  0.0007 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 7">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0009  0.0212  0.0883  0.0008  0.0050  0.0010  0.0803  0.0027  0.0149 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       </set>
+       <set comment="band 6">
+        <r>  0.0087  0.0215  0.0292  0.0122  0.0264  0.0001  0.0001  0.0326  0.0013 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0791  0.0085  0.0003  0.1282  0.0077  0.0031  0.0022  0.0007  0.0042 </r>
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+       <set comment="band 8">
+        <r>  0.0123  0.0291  0.0417  0.0104  0.0231  0.0003  0.0004  0.0290  0.0105 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0718  0.0168  0.0017  0.0699  0.0081  0.0030  0.0195  0.0016  0.0488 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0277  0.0371  0.0168  0.0029  0.0007  0.0275  0.0674  0.0000  0.0577 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0786  0.0028  0.0055  0.0090  0.0004  0.1051  0.0872  0.0008  0.0010 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0029  0.0343  0.1199  0.0002  0.0009  0.0010  0.0442  0.0043  0.0058 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0245  0.0622  0.0022  0.0018  0.0045  0.0322  0.0045  0.0001  0.0468 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0480  0.0233  0.0146  0.0290  0.1438  0.0009  0.0009  0.1277  0.0025 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0226  0.0240  0.0003  0.0016  0.0003  0.0108  0.0268  0.0021 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.5021  0.0038  0.0051  0.0001  0.0406  0.0584  0.0026  0.0346  0.0065 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0000  0.0087  0.0001  0.0011  0.0212  0.0003  0.0483  0.0374  0.0060 </r>
+       </set>
+       <set comment="band 18">
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+       </set>
+       <set comment="band 19">
+        <r>  0.0002  0.0148  0.0145  0.0000  0.0079  0.0002  0.0050  0.0006  0.0115 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1006  0.0650  0.0653  0.0412  0.0062  0.0091  0.0097  0.0143  0.0134 </r>
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+       <set comment="band 21">
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+       </set>
+       <set comment="band 22">
+        <r>  0.0007  0.0004  0.0093  0.0004  0.0236  0.0003  0.0261  0.0274  0.0087 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.1738  0.0112  0.0020  0.0095  0.0002  0.1142  0.0000  0.0009  0.0012 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0253  0.0001  0.0011  0.0719  0.0001  0.0823  0.0239  0.0011  0.0663 </r>
+       </set>
+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0027  0.0091  0.0168  0.0025  0.1712  0.0030  0.0018  0.1808  0.0002 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0020  0.0037  0.0023  0.0078  0.0218  0.0173  0.0068  0.0144  0.0138 </r>
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+       <set comment="band 30">
+        <r>  0.0351  0.0008  0.0045  0.0045  0.0244  0.0063  0.0129  0.0189  0.0008 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0030  0.0067  0.0000  0.0035  0.0056  0.0002  0.0875  0.0034  0.0447 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 11">
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+        <r>  0.1334  0.0000  0.0008  0.0490  0.0082  0.0006  0.0215  0.0121  0.0527 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1981  0.0370  0.0559  0.0232  0.0284  0.0175  0.0000  0.0284  0.0001 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0336  0.0006  0.0022  0.0017  0.0053  0.0034  0.0585  0.0184  0.0049 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.1529  0.0043  0.0017  0.0244  0.0923  0.0130  0.0082  0.0234  0.0038 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0037  0.0028  0.0026  0.0016  0.0164  0.0276  0.0134  0.0368  0.1154 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0048  0.0096  0.0030  0.0067  0.0032  0.0678  0.0010  0.0199  0.0102 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0043  0.0168  0.0001  0.0477  0.0228  0.0561  0.0002  0.1037  0.0504 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0058  0.0022  0.0003  0.0195  0.0262  0.0462  0.1377  0.0020  0.0060 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0105  0.0172  0.0135  0.0019  0.1302  0.0874  0.0031  0.0422  0.0224 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0052  0.0346  0.0042  0.0010  0.0289  0.0015  0.0000  0.0823  0.0024 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0008  0.0144  0.0458  0.0188  0.0097  0.0176  0.0418  0.0008  0.0053 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0099  0.0076  0.0211  0.0010  0.0026  0.0032  0.0014  0.0010  0.0022 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0031  0.0076  0.0001  0.0001  0.0055  0.0037  0.0012  0.0120  0.0453 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0037  0.0102  0.0047  0.0006  0.0003  0.0083  0.0036  0.0039  0.0023 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0176  0.0021  0.0018  0.0541  0.0434  0.0004  0.0000  0.0050  0.0018 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0212  0.0096  0.0158  0.0049  0.0094  0.0019  0.0007  0.0059  0.0213 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0071  0.0012  0.0108  0.0052  0.0024  0.0806  0.0045  0.0142  0.0014 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0178  0.0212  0.0086  0.0000  0.0008  0.0047  0.0061  0.0242  0.0249 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0069  0.0018  0.0204  0.0001  0.0172  0.0024  0.0095  0.0219  0.0011 </r>
+       </set>
+      </set>
+      <set comment="kpoint 219">
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+        <r>  0.0000  0.3775  0.4548  0.1549  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1590  0.0256  0.8035  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4513  0.5074  0.0295  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.1079  0.0092  0.0143  0.0036  0.0002  0.0006  0.0001  0.0002  0.0000 </r>
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+       <set comment="band 5">
+        <r>  0.0276  0.0410  0.0260  0.0084  0.0012  0.0273  0.0010  0.0021  0.0071 </r>
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+       <set comment="band 6">
+        <r>  0.0240  0.0065  0.0448  0.0225  0.0133  0.0001  0.0016  0.0338  0.0032 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0672  0.0387  0.0002  0.0880  0.0259  0.0009  0.0034  0.0001  0.0007 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0162  0.0031  0.0387  0.0260  0.0116  0.0001  0.0000  0.0368  0.0388 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0046  0.0672  0.0131  0.0244  0.0342  0.0049  0.0159  0.0037  0.0418 </r>
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+       <set comment="band 10">
+        <r>  0.0725  0.0043  0.0450  0.0388  0.0007  0.0510  0.0315  0.0002  0.0063 </r>
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+       <set comment="band 11">
+        <r>  0.0058  0.0804  0.0140  0.0269  0.0060  0.0554  0.0683  0.0068  0.0022 </r>
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+       <set comment="band 12">
+        <r>  0.0735  0.0006  0.0126  0.0182  0.0593  0.0144  0.0005  0.0106  0.0108 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0423  0.0013  0.0118  0.0314  0.0173  0.0002  0.0338  0.0742  0.0048 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0002  0.0002  0.0899  0.0000  0.0118  0.0038  0.0966  0.0000  0.0009 </r>
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+       <set comment="band 15">
+        <r>  0.1940  0.0755  0.0147  0.0141  0.0223  0.0199  0.0125  0.0359  0.0386 </r>
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+       <set comment="band 16">
+        <r>  0.1524  0.0013  0.0127  0.0087  0.0147  0.0004  0.0002  0.0061  0.0443 </r>
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+       <set comment="band 17">
+        <r>  0.1345  0.0165  0.0405  0.0075  0.0009  0.0139  0.0031  0.0212  0.0580 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
+        <r>  0.1287  0.0511  0.0717  0.0364  0.0286  0.0122  0.0000  0.0305  0.0005 </r>
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+       <set comment="band 21">
+        <r>  0.0170  0.0061  0.0012  0.0000  0.0166  0.0002  0.0506  0.0077  0.0075 </r>
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+       <set comment="band 22">
+        <r>  0.1615  0.0002  0.0051  0.0159  0.0349  0.0114  0.0000  0.0097  0.0163 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
+        <r>  0.0078  0.0035  0.0159  0.0021  0.0807  0.0100  0.0496  0.0645  0.0303 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 25">
+        <r>  0.0743  0.0316  0.0050  0.0007  0.0058  0.1310  0.0036  0.0009  0.0149 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0148  0.0029  0.0008  0.0724  0.0016  0.0738  0.0353  0.0000  0.0683 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0174  0.0043  0.0219  0.0037  0.1379  0.0056  0.0095  0.1456  0.0097 </r>
+       </set>
+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
+        <r>  0.0034  0.0020  0.0006  0.0008  0.0407  0.0070  0.0603  0.0000  0.0094 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0236  0.0030  0.0001  0.0005  0.0011  0.0098  0.0639  0.0083  0.0284 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0001  0.0001  0.0004  0.0045  0.0001  0.0296  0.0002  0.0251  0.0055 </r>
+       </set>
+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
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+       </set>
+       <set comment="band 35">
+        <r>  0.0118  0.0477  0.0040  0.0000  0.0095  0.0034  0.0065  0.0218  0.0065 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0003  0.0027  0.0475  0.0060  0.0187  0.0075  0.0001  0.0088  0.0236 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       </set>
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0053  0.0031  0.0656  0.0074  0.0009  0.0177  0.0022  0.0118  0.0276 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.1211  0.0316  0.0029  0.0001  0.0006  0.1419  0.0011  0.0035  0.0065 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 36">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 37">
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+       <set comment="band 8">
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+        <r>  0.0150  0.0001  0.0252  0.0352  0.0077  0.0005  0.0004  0.0326  0.0535 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0070  0.0718  0.0458  0.0008  0.0325  0.0210  0.0013  0.0075  0.0356 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0656  0.0018  0.0132  0.0626  0.0117  0.0303  0.0541  0.0030  0.0003 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0005  0.0773  0.0039  0.0357  0.0167  0.0402  0.0698  0.0127  0.0060 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0827  0.0020  0.0218  0.0030  0.0416  0.0372  0.0058  0.0042  0.0084 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0524  0.0022  0.0125  0.0234  0.0198  0.0001  0.0360  0.0746  0.0049 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0051  0.0024  0.1166  0.0011  0.0042  0.0042  0.0682  0.0007  0.0000 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2786  0.0664  0.0078  0.0180  0.0507  0.0279  0.0043  0.0269  0.0124 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0808  0.0145  0.0006  0.0075  0.0037  0.0043  0.0141  0.0074  0.0969 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0591  0.0061  0.0252  0.0112  0.0002  0.0298  0.0239  0.0415  0.0471 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0895  0.0174  0.0049  0.0033  0.0078  0.0275  0.0130  0.0039  0.0295 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1003  0.0032  0.0024  0.0375  0.0060  0.0253  0.0043  0.0187  0.0098 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0703  0.0552  0.0886  0.0516  0.0192  0.0094  0.0002  0.0215  0.0005 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0283  0.0143  0.0000  0.0043  0.0254  0.0000  0.0482  0.0017  0.0038 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0194  0.0015  0.0004  0.0025  0.0002  0.0117  0.0041  0.0057  0.0631 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.2076  0.0004  0.0210  0.0239  0.0781  0.0011  0.0034  0.0377  0.0051 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0187  0.0336  0.0019  0.0061  0.0050  0.1308  0.0026  0.0802  0.0043 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0050  0.0006  0.0028  0.0014  0.0859  0.0350  0.0281  0.0330  0.0389 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0038  0.0041  0.0003  0.0507  0.0175  0.0587  0.0509  0.0003  0.0783 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0199  0.0018  0.0277  0.0057  0.0799  0.0124  0.0426  0.0637  0.0198 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0008  0.0474  0.0003  0.0030  0.0157  0.0017  0.0240  0.0633  0.0252 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0121  0.0006  0.0012  0.0201  0.0044  0.0247  0.0016  0.0000  0.0019 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0211  0.0099  0.0223  0.0063  0.0010  0.0251  0.0736  0.0070  0.0023 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0042  0.0058  0.0000  0.0005  0.0060  0.0067  0.0025  0.0141  0.0372 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0001  0.0076  0.0147  0.0025  0.0020  0.0008  0.0002  0.0001  0.0061 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0007  0.0201  0.0004  0.0147  0.0003  0.0372  0.0002  0.0117  0.0107 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0224  0.0008  0.0180  0.0421  0.0397  0.0000  0.0037  0.0014  0.0027 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0199  0.0181  0.0050  0.0082  0.0055  0.0080  0.0017  0.0499  0.0001 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0005  0.0056  0.0170  0.0017  0.0084  0.0241  0.0064  0.0010  0.0252 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0098  0.0004  0.0166  0.0019  0.0792  0.0008  0.0418  0.0063  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 232">
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+        <r>  0.0000  0.3694  0.4738  0.1438  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1947  0.0096  0.7836  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4236  0.5042  0.0604  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0981  0.0113  0.0201  0.0050  0.0003  0.0011  0.0002  0.0005  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0337  0.0423  0.0221  0.0107  0.0013  0.0214  0.0005  0.0023  0.0060 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0403  0.0054  0.0429  0.0279  0.0113  0.0000  0.0005  0.0260  0.0029 </r>
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+       <set comment="band 7">
+        <r>  0.0730  0.0381  0.0008  0.0758  0.0221  0.0022  0.0030  0.0016  0.0005 </r>
+       </set>
+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0001  0.0765  0.0304  0.0108  0.0341  0.0092  0.0041  0.0078  0.0472 </r>
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+       <set comment="band 10">
+        <r>  0.0745  0.0010  0.0146  0.0517  0.0041  0.0407  0.0507  0.0019  0.0014 </r>
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+       <set comment="band 11">
+        <r>  0.0021  0.0619  0.0031  0.0302  0.0121  0.0582  0.0892  0.0098  0.0047 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0874  0.0001  0.0286  0.0065  0.0557  0.0230  0.0022  0.0090  0.0110 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0080  0.0044  0.1290  0.0036  0.0014  0.0057  0.0321  0.0000  0.0007 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.4097  0.0092  0.0094  0.0195  0.0524  0.0182  0.0004  0.0181  0.0127 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0007  0.0016  0.0030  0.0531  0.0038  0.0367  0.0489  0.0000  0.0877 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0045  0.0035  0.0001  0.0092  0.0033  0.0310  0.0024  0.0076  0.0279 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 25">
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+       <set comment="band 29">
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+       <set comment="band 37">
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+       <set comment="band 14">
+        <r>  0.0001  0.0099  0.0481  0.0134  0.0013  0.0154  0.0188  0.0341  0.0280 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0074  0.0719  0.0152  0.0001  0.0080  0.0225  0.0035  0.0213  0.0356 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4377  0.0006  0.0027  0.0022  0.0605  0.0492  0.0027  0.0505  0.0122 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0824  0.0133  0.0081  0.0025  0.0001  0.0031  0.0598  0.0282  0.0502 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0789  0.0075  0.0000  0.0162  0.0304  0.0005  0.0065  0.0124  0.0504 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0012  0.0001  0.0496  0.0184  0.0029  0.0004  0.0013  0.0038  0.0029 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0324  0.0444  0.0182  0.0359  0.0005  0.0286  0.0068  0.0188  0.0135 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0160  0.0278  0.0122  0.0536  0.0253  0.0421  0.0180  0.0118  0.0129 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0103  0.0020  0.0037  0.0243  0.0105  0.0024  0.0111  0.0057  0.0336 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0858  0.0482  0.0910  0.0246  0.0214  0.0020  0.0001  0.0302  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0363  0.0000  0.0007  0.0000  0.0574  0.0121  0.0248  0.0290  0.0088 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0965  0.0421  0.0002  0.0064  0.0044  0.1458  0.0058  0.0045  0.0070 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0356  0.0069  0.0235  0.0311  0.0718  0.0002  0.0218  0.0746  0.0110 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0120  0.0018  0.0005  0.0206  0.0587  0.0360  0.0230  0.0624  0.1013 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0140  0.0009  0.0101  0.0017  0.0078  0.0580  0.0036  0.0102  0.0278 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0153  0.0046  0.0003  0.0149  0.0431  0.0104  0.0089  0.0034  0.0002 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0006  0.0030  0.0018  0.0058  0.0023  0.0150  0.0012  0.0427  0.0417 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0016  0.0009  0.0062  0.0000  0.0003  0.0034  0.0794  0.0008  0.0387 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0380  0.0111  0.0002  0.0057  0.0000  0.0000  0.0087  0.0375  0.0003 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0004  0.0370  0.0011  0.0005  0.0003  0.0011  0.0535  0.0085  0.0070 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0074  0.0085  0.0711  0.0003  0.0013  0.0027  0.0002  0.0108 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0046  0.0127  0.0318  0.0048  0.0095  0.0134  0.0523  0.0020  0.0012 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0087  0.0032  0.0299  0.0265  0.0634  0.0076  0.0271  0.0001  0.0074 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0180  0.0250  0.0027  0.0038  0.0103  0.0038  0.0086  0.0030  0.0001 </r>
+       </set>
+      </set>
+      <set comment="kpoint 235">
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+        <r>  0.0000  0.4503  0.5005  0.0360  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0696  0.0000  0.9181  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.4676  0.4869  0.0337  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0751  0.0202  0.0309  0.0046  0.0005  0.0026  0.0005  0.0008  0.0002 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0655  0.0347  0.0203  0.0078  0.0010  0.0130  0.0003  0.0009  0.0034 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0393  0.0138  0.0294  0.0315  0.0145  0.0003  0.0000  0.0217  0.0024 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0792  0.0222  0.0055  0.0815  0.0142  0.0040  0.0018  0.0049  0.0016 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0280  0.0101  0.0250  0.0381  0.0159  0.0004  0.0045  0.0260  0.0328 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0190  0.0440  0.0179  0.0458  0.0258  0.0003  0.0142  0.0122  0.0471 </r>
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+       <set comment="band 10">
+        <r>  0.0484  0.0302  0.0066  0.0149  0.0005  0.0356  0.0578  0.0003  0.0322 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0599  0.0020  0.0086  0.0208  0.0015  0.0919  0.1295  0.0003  0.0011 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0010  0.0343  0.1078  0.0009  0.0008  0.0091  0.0000  0.0178  0.0006 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0001  0.0655  0.0100  0.0130  0.0026  0.0313  0.0298  0.0240  0.0442 </r>
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+       <set comment="band 15">
+        <r>  0.0028  0.0306  0.0346  0.0005  0.0081  0.0061  0.0025  0.0508  0.0021 </r>
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+       <set comment="band 16">
+        <r>  0.4030  0.0009  0.0000  0.0004  0.0473  0.0513  0.0079  0.0492  0.0142 </r>
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+       <set comment="band 17">
+        <r>  0.1526  0.0067  0.0189  0.0001  0.0077  0.0003  0.0593  0.0144  0.0212 </r>
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+       <set comment="band 18">
+        <r>  0.0554  0.0004  0.0038  0.0125  0.0378  0.0002  0.0014  0.0007  0.0844 </r>
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+       <set comment="band 19">
+        <r>  0.0230  0.0400  0.0005  0.0105  0.0035  0.0016  0.0007  0.0042  0.0008 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0005  0.0002  0.0016  0.0197  0.0485  0.0648  0.0225  0.0551  0.0692 </r>
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+       <set comment="band 29">
+        <r>  0.0171  0.0019  0.0000  0.0113  0.0540  0.0051  0.0054  0.0013  0.0004 </r>
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+       <set comment="band 30">
+        <r>  0.0014  0.0039  0.0007  0.0099  0.0000  0.0172  0.0009  0.0460  0.0178 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 21">
+        <r>  0.0148  0.0109  0.0030  0.0205  0.0045  0.0056  0.0348  0.0097  0.0000 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0033  0.0214  0.0624  0.0051  0.0083  0.0001  0.0047  0.0451  0.0006 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0123  0.0285  0.0086  0.0016  0.0471  0.0013  0.0185  0.0038  0.0171 </r>
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+       <set comment="band 24">
+        <r>  0.0025  0.0032  0.0143  0.0053  0.0039  0.1261  0.0115  0.0004  0.0243 </r>
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+       <set comment="band 25">
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+       </set>
+       <set comment="band 26">
+        <r>  0.0050  0.0473  0.0512  0.0004  0.0006  0.0042  0.0000  0.0016  0.0063 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0448  0.0145  0.0195  0.0160  0.1195  0.0082  0.0024  0.1196  0.0046 </r>
+       </set>
+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
+        <r>  0.0020  0.0005  0.0012  0.0008  0.0371  0.0002  0.0012  0.0113  0.0002 </r>
+       </set>
+       <set comment="band 30">
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+       </set>
+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0009  0.0210  0.0000  0.0028  0.0005  0.0001  0.0508  0.0109  0.0053 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+      </set>
+      <set comment="kpoint 238">
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+       <set comment="band 6">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       </set>
+       <set comment="band 29">
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+       </set>
+       <set comment="band 30">
+        <r>  0.0195  0.0097  0.0258  0.0097  0.0010  0.0147  0.0769  0.0147  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0083  0.0000  0.0083  0.0000  0.0065  0.0000  0.0065  0.0318 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0008  0.0000  0.0008  0.0000  0.0147  0.0000  0.0147  0.0428 </r>
+       </set>
+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
+        <r>  0.0352  0.0140  0.0119  0.0140  0.0563  0.0004  0.0067  0.0004  0.0000 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0022  0.0000  0.0022  0.0000  0.0465  0.0000  0.0465  0.0103 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0127  0.0189  0.0083  0.0189  0.0007  0.0146  0.0061  0.0146  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0046  0.0002  0.0239  0.0002  0.0899  0.0032  0.0393  0.0031  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 241">
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+        <r>  0.0000  0.2977  0.4708  0.2185  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
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+       <set comment="band 3">
+        <r>  0.0000  0.3098  0.5152  0.1632  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.0986  0.0090  0.0201  0.0068  0.0003  0.0008  0.0002  0.0007  0.0000 </r>
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+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.1007  0.0049  0.0245  0.0001  0.0383  0.0559  0.0317  0.0054  0.0049 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0080  0.0044  0.1335  0.0040  0.0011  0.0027  0.0381  0.0006  0.0001 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.1212  0.0177  0.0018  0.0209  0.0059  0.0007  0.0084  0.0001  0.1192 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0131  0.0054  0.0000  0.0154  0.0005  0.0489  0.0000  0.0287  0.0044 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0348  0.0321  0.0051  0.0223  0.0353  0.0001  0.0448  0.0000  0.0011 </r>
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+       <set comment="band 22">
+        <r>  0.0033  0.0017  0.0003  0.0068  0.0007  0.0060  0.0015  0.0060  0.0566 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0065  0.0391  0.0002  0.0252  0.0020  0.1223  0.0007  0.1014  0.0018 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0005  0.0004  0.0000  0.0091  0.0167  0.0096  0.0158  0.0097  0.1352 </r>
+       </set>
+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0356  0.0026  0.0047  0.0031  0.0000  0.0321  0.0908  0.0097  0.0006 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 33">
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+       <set comment="band 33">
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+        <r>  0.0025  0.0059  0.0052  0.0770  0.0033  0.0020  0.0033  0.0016  0.0022 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0033  0.0044  0.0455  0.0003  0.0064  0.0082  0.0820  0.0006  0.0001 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0239  0.0003  0.0164  0.0029  0.0460  0.0210  0.0024  0.0044  0.0147 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0042  0.0088  0.0005  0.0208  0.0472  0.0002  0.0219  0.0027  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 244">
+       <set comment="band 1">
+        <r>  0.0000  0.4040  0.5052  0.0776  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1598  0.0000  0.8279  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4237  0.4823  0.0822  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0776  0.0168  0.0306  0.0064  0.0006  0.0023  0.0006  0.0010  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0529  0.0393  0.0179  0.0117  0.0013  0.0142  0.0002  0.0015  0.0040 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0550  0.0091  0.0318  0.0320  0.0113  0.0001  0.0000  0.0185  0.0024 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0787  0.0299  0.0067  0.0672  0.0161  0.0043  0.0017  0.0053  0.0007 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0259  0.0041  0.0198  0.0454  0.0126  0.0001  0.0051  0.0252  0.0448 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0003  0.0769  0.0314  0.0116  0.0327  0.0052  0.0008  0.0128  0.0605 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0584  0.0036  0.0002  0.0439  0.0031  0.0310  0.0741  0.0051  0.0028 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0352  0.0090  0.0147  0.0310  0.0037  0.0808  0.1198  0.0013  0.0046 </r>
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+       <set comment="band 12">
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+       </set>
+       <set comment="band 13">
+        <r>  0.0800  0.0004  0.0629  0.0012  0.0623  0.0209  0.0057  0.0100  0.0150 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0038  0.0159  0.0394  0.0137  0.0044  0.0155  0.0324  0.0462  0.0272 </r>
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+       <set comment="band 15">
+        <r>  0.0019  0.0578  0.0191  0.0005  0.0157  0.0296  0.0046  0.0281  0.0317 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3469  0.0039  0.0001  0.0006  0.0495  0.0432  0.0083  0.0568  0.0250 </r>
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+       <set comment="band 17">
+        <r>  0.2410  0.0041  0.0097  0.0119  0.0009  0.0004  0.0395  0.0062  0.0549 </r>
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+       <set comment="band 18">
+        <r>  0.0026  0.0045  0.0184  0.0229  0.0452  0.0001  0.0172  0.0026  0.0285 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0283  0.0403  0.0001  0.0127  0.0013  0.0043  0.0001  0.0031  0.0005 </r>
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+       <set comment="band 20">
+        <r>  0.0055  0.0306  0.0400  0.0330  0.0008  0.0036  0.0081  0.0421  0.0181 </r>
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+       <set comment="band 21">
+        <r>  0.0245  0.0129  0.0051  0.0749  0.0313  0.0534  0.0233  0.0169  0.0373 </r>
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+       <set comment="band 22">
+        <r>  0.0194  0.0041  0.0112  0.0111  0.0001  0.0117  0.0023  0.0067  0.0018 </r>
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+       <set comment="band 23">
+        <r>  0.0733  0.0411  0.0986  0.0146  0.0200  0.0102  0.0005  0.0270  0.0016 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0544  0.0022  0.0034  0.0039  0.0552  0.0277  0.0204  0.0321  0.0065 </r>
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+       <set comment="band 25">
+        <r>  0.0509  0.0487  0.0002  0.0189  0.0143  0.1233  0.0147  0.0025  0.0059 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0881  0.0064  0.0188  0.0075  0.0905  0.0091  0.0054  0.0898  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0007  0.0035  0.0014  0.0069  0.0318  0.0070  0.0374  0.0348  0.1164 </r>
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+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
+        <r>  0.0039  0.0087  0.0000  0.0414  0.0201  0.0295  0.0000  0.0009  0.0267 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0037  0.0025  0.0157  0.0000  0.0001  0.0007  0.0966  0.0000  0.0527 </r>
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+       <set comment="band 31">
+        <r>  0.0092  0.0000  0.0000  0.0021  0.0002  0.0010  0.0064  0.0804  0.0165 </r>
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+       <set comment="band 32">
+        <r>  0.0092  0.0003  0.0000  0.0003  0.0102  0.0082  0.0008  0.0038  0.0091 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0002  0.0018  0.0115  0.0727  0.0007  0.0011  0.0058  0.0001  0.0023 </r>
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+       <set comment="band 35">
+        <r>  0.0323  0.0028  0.0322  0.0074  0.0087  0.0039  0.1343  0.0000  0.0026 </r>
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+       <set comment="band 36">
+        <r>  0.0000  0.0007  0.0000  0.0279  0.0777  0.0138  0.0020  0.0003  0.0037 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
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+       <set comment="band 6">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 36">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 18">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 11">
+        <r>  0.0000  0.1096  0.1096  0.0000  0.0141  0.0000  0.0009  0.0141  0.0003 </r>
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       </set>
+       <set comment="band 14">
+        <r>  0.0424  0.0025  0.0025  0.0011  0.0253  0.0019  0.0037  0.0253  0.0110 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0039  0.0039  0.0000  0.0126  0.0000  0.0419  0.0126  0.0140 </r>
+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0425  0.0005  0.0005  0.0958  0.0006  0.0000  0.0241  0.0006  0.0722 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.3177  0.0115  0.0115  0.0006  0.0014  0.0005  0.0153  0.0014  0.0460 </r>
+       </set>
+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 8">
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+        <r>  0.2195  0.0128  0.0003  0.0098  0.0391  0.0258  0.0079  0.0552  0.0598 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.3509  0.0002  0.0062  0.0216  0.0024  0.0023  0.0239  0.0005  0.0358 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0004  0.0131  0.0262  0.0233  0.0447  0.0000  0.0251  0.0017  0.0059 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0403  0.0291  0.0007  0.0118  0.0006  0.0074  0.0000  0.0039  0.0014 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0065  0.0173  0.0150  0.0055  0.0008  0.0106  0.0030  0.0427  0.0464 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0131  0.0446  0.0322  0.0945  0.0275  0.0180  0.0292  0.0000  0.0147 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0127  0.0009  0.0007  0.0004  0.0016  0.0369  0.0002  0.0224  0.0018 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.1439  0.0179  0.1039  0.0050  0.0437  0.0103  0.0015  0.0265  0.0002 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0309  0.0339  0.0013  0.0316  0.0180  0.0665  0.0052  0.0561  0.0027 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0036  0.0235  0.0001  0.0110  0.0588  0.0736  0.0409  0.0016  0.0071 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.1047  0.0000  0.0218  0.0009  0.0493  0.0263  0.0143  0.0336  0.0108 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0055  0.0115  0.0018  0.0040  0.0668  0.0043  0.0104  0.0778  0.0743 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0086  0.0002  0.0077  0.0076  0.0041  0.0373  0.0029  0.0033  0.0540 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0021  0.0101  0.0003  0.0317  0.0015  0.0449  0.0001  0.0062  0.0542 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0132  0.0005  0.0039  0.0110  0.0014  0.0033  0.0239  0.0537  0.0082 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0003  0.0122  0.0153  0.0001  0.0003  0.0000  0.0870  0.0090  0.0414 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0059  0.0064  0.0000  0.0028  0.0076  0.0050  0.0034  0.0115  0.0117 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0035  0.0577  0.0066  0.0083  0.0066  0.0000  0.0060  0.0084  0.0055 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0065  0.0005  0.0060  0.0615  0.0086  0.0020  0.0076  0.0016  0.0002 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0413  0.0045  0.0316  0.0033  0.0178  0.0001  0.1076  0.0034  0.0050 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0016  0.0001  0.0021  0.0020  0.0164  0.0324  0.0439  0.0059  0.0123 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0035  0.0138  0.0009  0.0263  0.0530  0.0005  0.0000  0.0007  0.0001 </r>
+       </set>
+      </set>
+      <set comment="kpoint 254">
+       <set comment="band 1">
+        <r>  0.0000  0.3781  0.5199  0.0888  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2255  0.0020  0.7601  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3839  0.4656  0.1387  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0696  0.0169  0.0347  0.0082  0.0008  0.0025  0.0008  0.0015  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0488  0.0408  0.0132  0.0166  0.0014  0.0131  0.0001  0.0020  0.0038 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0728  0.0072  0.0301  0.0300  0.0101  0.0000  0.0000  0.0145  0.0019 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0798  0.0320  0.0104  0.0571  0.0150  0.0053  0.0012  0.0066  0.0004 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0229  0.0019  0.0134  0.0500  0.0111  0.0000  0.0068  0.0219  0.0547 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0168  0.0801  0.0289  0.0001  0.0260  0.0167  0.0065  0.0087  0.0542 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0227  0.0024  0.0137  0.0395  0.0155  0.0089  0.0973  0.0174  0.0016 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0483  0.0050  0.0270  0.0482  0.0006  0.0804  0.0706  0.0014  0.0072 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0703  0.0555  0.0097  0.0023  0.0557  0.0022  0.0024  0.0523  0.0060 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0491  0.0022  0.0843  0.0006  0.0344  0.0397  0.0185  0.0004  0.0116 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0082  0.0201  0.0344  0.0121  0.0060  0.0173  0.0415  0.0503  0.0284 </r>
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+       <set comment="band 15">
+        <r>  0.0061  0.0332  0.0263  0.0009  0.0293  0.0427  0.0094  0.0478  0.0174 </r>
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+       <set comment="band 16">
+        <r>  0.2429  0.0235  0.0009  0.0007  0.0214  0.0195  0.0100  0.0358  0.0470 </r>
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+       <set comment="band 17">
+        <r>  0.3249  0.0000  0.0041  0.0289  0.0010  0.0027  0.0248  0.0013  0.0480 </r>
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+       <set comment="band 18">
+        <r>  0.0219  0.0000  0.0208  0.0076  0.0559  0.0035  0.0162  0.0002  0.0151 </r>
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+       <set comment="band 19">
+        <r>  0.0005  0.0520  0.0113  0.0186  0.0071  0.0025  0.0001  0.0098  0.0161 </r>
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+       <set comment="band 20">
+        <r>  0.0132  0.0189  0.0010  0.0303  0.0016  0.0007  0.0006  0.0185  0.0201 </r>
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+       <set comment="band 21">
+        <r>  0.0615  0.0211  0.0165  0.0836  0.0282  0.0156  0.0322  0.0077  0.0039 </r>
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+       <set comment="band 22">
+        <r>  0.0241  0.0062  0.0194  0.0024  0.0070  0.0498  0.0001  0.0610  0.0137 </r>
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+       <set comment="band 23">
+        <r>  0.0585  0.0279  0.1025  0.0043  0.0198  0.0334  0.0039  0.0183  0.0055 </r>
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0144  0.0474  0.0003  0.0234  0.0318  0.0873  0.0269  0.0002  0.0034 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.1273  0.0031  0.0113  0.0011  0.0677  0.0181  0.0040  0.0616  0.0002 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0010  0.0002  0.0220  0.0071  0.0270  0.0519  0.0006  0.0179  0.0121 </r>
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+       <set comment="band 29">
+        <r>  0.0020  0.0120  0.0013  0.0226  0.0039  0.0262  0.0006  0.0092  0.0599 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0012  0.0015  0.0153  0.0007  0.0000  0.0003  0.0478  0.0166  0.0645 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0000  0.0001  0.0114  0.0601  0.0013  0.0006  0.0139  0.0000  0.0002 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 32">
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+       <set comment="band 36">
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+       <set comment="band 19">
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+       </set>
+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0050  0.0336  0.0432  0.0012  0.0008  0.0031  0.0001  0.0050  0.0117 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 31">
+        <r>  0.0003  0.0013  0.0018  0.0025  0.0039  0.0000  0.0270  0.0452  0.0015 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
+        <r>  0.0028  0.0006  0.0083  0.0021  0.0044  0.0019  0.0088  0.0030  0.0040 </r>
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 36">
+        <r>  0.0242  0.0210  0.0001  0.0164  0.0017  0.0001  0.0590  0.0013  0.0002 </r>
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+       <set comment="band 37">
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+      <set comment="kpoint 263">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 20">
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+       <set comment="band 26">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 34">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       </set>
+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0179  0.0012  0.0135  0.0011  0.0075  0.0012  0.0000  0.0223  0.0601 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.0000  0.0320  0.0000  0.0320  0.0000  0.0022  0.0000  0.0022  0.1182 </r>
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+       <set comment="band 17">
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+       </set>
+       <set comment="band 18">
+        <r>  0.1303  0.0006  0.0180  0.0006  0.0667  0.0059  0.0176  0.0059  0.0000 </r>
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0000  0.0112  0.0000  0.0112  0.0000  0.0894  0.0000  0.0894  0.0160 </r>
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 31">
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+        <r>  0.0000  0.0000  0.0186  0.0000  0.0000  0.0980  0.0000  0.0210  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0465  0.0126  0.0000  0.0026  0.0013  0.0000  0.0058  0.0000  0.0069 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0028  0.0000  0.0627  0.0366  0.0000  0.0029  0.0000  0.0012 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0000  0.0379  0.0000  0.0000  0.0036  0.0000  0.0147  0.0000 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0001  0.0573  0.0000  0.0158  0.0060  0.0000  0.0564  0.0000  0.0009 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0255  0.0033  0.0000  0.0216  0.0017  0.0000  0.0095  0.0000  0.0195 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0001  0.0017  0.0478  0.0001  0.0007  0.0009  0.0002  0.0383  0.0042 </r>
+       </set>
+      </set>
+      <set comment="kpoint 279">
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+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0115  0.9756  0.0009  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.5352  0.0035  0.4496  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.1103  0.0071  0.0001  0.0174  0.0006  0.0000  0.0002  0.0000  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0373  0.0494  0.0003  0.0266  0.0264  0.0001  0.0085  0.0001  0.0006 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0086  0.0005  0.0820  0.0094  0.0000  0.0090  0.0015  0.0546  0.0009 </r>
+       </set>
+       <set comment="band 7">
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+       <set comment="band 8">
+        <r>  0.0153  0.0079  0.0880  0.0005  0.0002  0.0702  0.0050  0.0088  0.0000 </r>
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+       <set comment="band 9">
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+       <set comment="band 10">
+        <r>  0.1170  0.0033  0.0026  0.0335  0.0520  0.0003  0.0001  0.0000  0.0331 </r>
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0095  0.0001  0.0979  0.0029  0.0028  0.1092  0.0014  0.0550  0.0000 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 17">
+        <r>  0.1608  0.0021  0.0002  0.0326  0.0351  0.0000  0.0846  0.0002  0.0104 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.2500  0.0029  0.0046  0.0068  0.0004  0.0018  0.1526  0.0039  0.0001 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
+        <r>  0.0059  0.0014  0.0353  0.0007  0.0001  0.0451  0.0082  0.0013  0.0770 </r>
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+       <set comment="band 24">
+        <r>  0.0115  0.0009  0.0005  0.0002  0.0045  0.1004  0.0014  0.0265  0.0253 </r>
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+       <set comment="band 25">
+        <r>  0.0966  0.0238  0.0077  0.0006  0.2002  0.0043  0.0004  0.0001  0.0330 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0012  0.0022  0.0008  0.0000  0.0181  0.0228  0.0373  0.0014  0.0082 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 37">
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+       <set comment="band 28">
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+       <set comment="band 31">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 13">
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+        <r>  0.0151  0.0119  0.0740  0.0434  0.0005  0.0031  0.0153  0.0060  0.0073 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0445  0.0161  0.0372  0.0025  0.0005  0.0557  0.0168  0.0166  0.0001 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0003  0.1039  0.0093  0.0378  0.0073  0.0157  0.0354  0.0028  0.0022 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.1250  0.0018  0.0161  0.0100  0.0422  0.0053  0.0040  0.0007  0.0338 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0041  0.0601  0.0199  0.0007  0.0621  0.0143  0.0209  0.0070  0.0929 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0334  0.0028  0.0638  0.0065  0.0191  0.0913  0.0107  0.0435  0.0084 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0000  0.0030  0.0079  0.0601  0.0048  0.0045  0.0006  0.0200  0.0655 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0154  0.0043  0.0145  0.0670  0.0015  0.0004  0.0079  0.0484  0.0002 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2218  0.0279  0.0001  0.0005  0.0003  0.0076  0.0023  0.0174  0.0002 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1453  0.0276  0.0044  0.0588  0.0188  0.0010  0.0092  0.0316  0.0565 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1830  0.0162  0.0007  0.0274  0.0111  0.0000  0.0841  0.0017  0.0182 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0018  0.0396  0.0001  0.0001  0.0835  0.0005  0.0082  0.0004  0.0125 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.2022  0.0014  0.0120  0.0037  0.0004  0.0059  0.1333  0.0140  0.0001 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0678  0.0203  0.0148  0.0449  0.0053  0.0493  0.0013  0.0688  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0602  0.0242  0.0149  0.0682  0.0249  0.0303  0.0523  0.0308  0.0005 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0475  0.0006  0.0139  0.0000  0.0031  0.0126  0.0022  0.0013  0.0463 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0079  0.0094  0.0605  0.0000  0.0178  0.0476  0.0359  0.0098  0.0221 </r>
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+       <set comment="band 24">
+        <r>  0.0197  0.0014  0.0022  0.0001  0.0055  0.0805  0.0120  0.0197  0.0364 </r>
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+       <set comment="band 25">
+        <r>  0.0442  0.0083  0.0294  0.0030  0.0785  0.0243  0.0003  0.0001  0.0116 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0246  0.0189  0.0015  0.0023  0.1035  0.0017  0.0262  0.0003  0.0314 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0019  0.0623  0.0040  0.0084  0.0007  0.0017  0.0080  0.0119  0.0403 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0035  0.0020  0.0136  0.0001  0.0001  0.0158  0.0480  0.0288  0.0003 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0205  0.0045  0.0050  0.0026  0.0001  0.0478  0.0000  0.0465  0.0000 </r>
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+       <set comment="band 31">
+        <r>  0.0051  0.0000  0.0029  0.0129  0.0666  0.0005  0.0303  0.0010  0.0688 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0003  0.0042  0.0011  0.0487  0.0300  0.0093  0.0011  0.0006  0.0154 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0204  0.0003  0.0228  0.0006  0.0001  0.0000  0.0194  0.0006  0.0047 </r>
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+       <set comment="band 36">
+        <r>  0.0031  0.0308  0.0028  0.0005  0.0030  0.0012  0.0008  0.0371  0.0129 </r>
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+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 286">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 7">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 15">
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+       <set comment="band 26">
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+       <set comment="band 14">
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+       <set comment="band 15">
+        <r>  0.0000  0.0000  0.0038  0.0000  0.0000  0.0040  0.0000  0.0858  0.0000 </r>
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
+        <r>  0.0486  0.0001  0.0000  0.0013  0.1032  0.0000  0.0615  0.0000  0.0000 </r>
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+       <set comment="band 19">
+        <r>  0.0000  0.0000  0.0420  0.0000  0.0000  0.0677  0.0000  0.0902  0.0000 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0002  0.0115  0.0000  0.0708  0.0044  0.0000  0.0202  0.0000  0.0468 </r>
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+       <set comment="band 22">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0757  0.0000  0.0138  0.0000 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.1103  0.0051  0.0000  0.0031  0.1037  0.0000  0.0006  0.0000  0.0014 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 18">
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+       <set comment="band 25">
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+       <set comment="band 28">
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+       <set comment="band 31">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+        <r>  0.0000  0.0000  0.0370  0.0000  0.0000  0.0633  0.0000  0.0009  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.1110  0.0221  0.0000  0.0004  0.1291  0.0000  0.0711  0.0000  0.0018 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0000  0.0518  0.0000  0.0000  0.1090  0.0000  0.1908  0.0000 </r>
+       </set>
+       <set comment="band 29">
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+       <set comment="band 30">
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+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0000  0.0303  0.0000  0.0000  0.0825  0.0000  0.0344  0.0000 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0000  0.0000  0.0325  0.0000  0.0000  0.0279  0.0000  0.0167  0.0000 </r>
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+       <set comment="band 36">
+        <r>  0.0196  0.0105  0.0000  0.0005  0.0001  0.0000  0.0166  0.0000  0.0393 </r>
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+       <set comment="band 37">
+        <r>  0.0000  0.0000  0.0072  0.0000  0.0000  0.0116  0.0000  0.1048  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 295">
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+       <set comment="band 2">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 33">
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+       <set comment="band 36">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+        <r>  0.0334  0.0001  0.0000  0.0299  0.0005  0.0025  0.0061  0.0160  0.0982 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0042  0.0022  0.0027  0.0212  0.0004  0.0023  0.0428  0.0140  0.0024 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0129  0.0134  0.0017  0.0075  0.0006  0.0007  0.0031  0.0206  0.0000 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
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+      <set comment="kpoint 298">
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+       </set>
+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0029  0.9849  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5094  0.0017  0.4773  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0847  0.0171  0.0001  0.0310  0.0023  0.0000  0.0008  0.0000  0.0003 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0694  0.0398  0.0002  0.0215  0.0135  0.0000  0.0047  0.0000  0.0004 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0098  0.0025  0.0832  0.0065  0.0001  0.0192  0.0018  0.0385  0.0002 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0502  0.0208  0.0223  0.0478  0.0002  0.0008  0.0227  0.0036  0.0017 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0182  0.0034  0.1115  0.0002  0.0009  0.0433  0.0044  0.0176  0.0000 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0757  0.0612  0.0126  0.0186  0.0049  0.0048  0.0468  0.0018  0.0004 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0628  0.0393  0.0005  0.0095  0.0377  0.0000  0.0056  0.0000  0.0670 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0722  0.0008  0.0006  0.0202  0.0747  0.0000  0.0324  0.0000  0.1085 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0006  0.0312  0.0001  0.1194  0.0222  0.0000  0.0035  0.0005  0.0017 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0075  0.0007  0.0461  0.0014  0.0001  0.1700  0.0010  0.1176  0.0006 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0193  0.0539  0.0010  0.0000  0.0336  0.0005  0.0262  0.0021  0.0882 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1976  0.0626  0.0010  0.0013  0.0243  0.0028  0.0002  0.0245  0.0076 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1489  0.0027  0.0004  0.0148  0.0095  0.0038  0.0017  0.0630  0.0001 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2180  0.0070  0.0000  0.0270  0.0156  0.0001  0.0044  0.0231  0.0272 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0002  0.0070  0.0542  0.0201  0.0121  0.0258  0.0165  0.0343  0.0000 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0737  0.0222  0.0106  0.0492  0.0591  0.0096  0.0118  0.0163  0.0000 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1006  0.0118  0.0070  0.0342  0.0234  0.0011  0.2255  0.0001  0.0004 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0405  0.0103  0.0071  0.0035  0.0000  0.0277  0.0101  0.0005  0.0428 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0061  0.0005  0.0009  0.0136  0.0009  0.0530  0.0000  0.0077  0.0164 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0002  0.0896  0.0052  0.0680  0.0001  0.0054  0.0299  0.0000  0.0146 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0184  0.0002  0.0542  0.0015  0.0086  0.0001  0.0103  0.0227  0.0001 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0012  0.0029  0.0430  0.0036  0.0031  0.0176  0.0029  0.0025  0.0002 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.1233  0.0193  0.0000  0.0079  0.1507  0.0128  0.0209  0.0003  0.0019 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0262  0.0057  0.0090  0.0008  0.0216  0.0470  0.0457  0.0004  0.0004 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0037  0.0004  0.0804  0.0003  0.0000  0.0725  0.0006  0.1596  0.0002 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0183  0.0134  0.0002  0.0092  0.0671  0.0031  0.0127  0.0008  0.0047 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0249  0.0086  0.0008  0.0317  0.0065  0.0002  0.0051  0.0014  0.1016 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0046  0.0001  0.0097  0.0000  0.0007  0.1000  0.0028  0.0575  0.0012 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0293  0.0215  0.0099  0.0065  0.0070  0.0039  0.0175  0.0017  0.0277 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0279  0.0001  0.0019  0.0153  0.0094  0.0007  0.0345  0.0010  0.1449 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0051  0.0753  0.0079  0.0052  0.0223  0.0004  0.0147  0.0015  0.0040 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0052  0.0010  0.0265  0.0013  0.0000  0.0215  0.0228  0.0054  0.0045 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0015  0.0001  0.0001  0.0073  0.0001  0.0076  0.0082  0.0784  0.0006 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0086  0.0061  0.0131  0.0013  0.0000  0.0038  0.0249  0.0002  0.0250 </r>
+       </set>
+      </set>
+      <set comment="kpoint 302">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       </set>
+       <set comment="band 5">
+        <r>  0.0629  0.0440  0.0009  0.0204  0.0145  0.0001  0.0051  0.0001  0.0006 </r>
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 21">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 31">
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+       <set comment="band 36">
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+       <set comment="band 36">
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+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
+        <r>  0.0480  0.0001  0.0263  0.0160  0.0000  0.0098  0.0419  0.0222  0.0027 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0379  0.0784  0.0001  0.0342  0.0197  0.0121  0.0153  0.0039  0.0240 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0594  0.0168  0.0386  0.0071  0.0195  0.0218  0.0235  0.0086  0.0283 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0299  0.0155  0.0185  0.0368  0.0533  0.0035  0.0161  0.0014  0.1036 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0757  0.0249  0.0266  0.0106  0.0002  0.0776  0.0041  0.0490  0.0001 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0090  0.0223  0.0039  0.0811  0.0529  0.0216  0.0163  0.0030  0.0091 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0079  0.0000  0.0218  0.0129  0.0053  0.0120  0.0034  0.0815  0.0420 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.3259  0.0342  0.0030  0.0314  0.0257  0.0287  0.0000  0.0007  0.0050 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0116  0.0310  0.0002  0.0021  0.0311  0.0010  0.0244  0.0326  0.0821 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1861  0.0207  0.0000  0.0066  0.0163  0.0001  0.0367  0.0553  0.0032 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0500  0.0000  0.0002  0.0111  0.0357  0.0097  0.1143  0.0012  0.0006 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1220  0.0006  0.0095  0.0049  0.0384  0.0066  0.0104  0.0359  0.0010 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0063  0.0272  0.0604  0.0653  0.0040  0.0064  0.0310  0.0062  0.0001 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0219  0.0133  0.0241  0.0001  0.0010  0.0712  0.0060  0.0022  0.0433 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0492  0.0431  0.0255  0.0993  0.0037  0.0070  0.0069  0.0210  0.0011 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0419  0.0049  0.0002  0.0046  0.0202  0.0005  0.0554  0.0202  0.0011 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0483  0.0076  0.0004  0.0086  0.0190  0.0955  0.0083  0.0183  0.0127 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0043  0.0360  0.0004  0.0012  0.0601  0.0082  0.0032  0.0030  0.0525 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0075  0.0070  0.0422  0.0137  0.0555  0.0192  0.0725  0.0152  0.0026 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0679  0.0070  0.0625  0.0018  0.0287  0.0453  0.0000  0.0820  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0199  0.0213  0.0021  0.0036  0.0147  0.0023  0.0430  0.0027  0.0326 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0153  0.0055  0.0075  0.0001  0.0031  0.0457  0.0205  0.0003  0.0029 </r>
+       </set>
+       <set comment="band 30">
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+       </set>
+       <set comment="band 31">
+        <r>  0.0017  0.0451  0.0154  0.0064  0.0478  0.0001  0.0003  0.0320  0.0276 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0145  0.0000  0.0006  0.0001  0.0032  0.0039  0.0016  0.0619  0.0786 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0415  0.0208  0.0199  0.0149  0.0223  0.0367  0.0004  0.0026  0.0041 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0038  0.0000  0.0020  0.0007  0.0237  0.0526  0.0284  0.0168  0.0121 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0050  0.0025  0.0000  0.0334  0.0018  0.0010  0.0379  0.0100  0.0749 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0185  0.0101  0.0001  0.0006  0.0001  0.0003  0.0138  0.0043  0.0000 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 305">
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+        <r>  0.0000  0.3123  0.1250  0.5496  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       </set>
+       <set comment="band 4">
+        <r>  0.0928  0.0068  0.0035  0.0309  0.0010  0.0001  0.0004  0.0005  0.0007 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 18">
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+       <set comment="band 22">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 14">
+        <r>  0.0000  0.0000  0.0187  0.0000  0.0000  0.2065  0.0000  0.1768  0.0000 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.0000  0.0000  0.0032  0.0000  0.0000  0.0070  0.0000  0.0906  0.0000 </r>
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+       <set comment="band 17">
+        <r>  0.1231  0.0184  0.0000  0.0065  0.0128  0.0000  0.0015  0.0000  0.0704 </r>
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+       <set comment="band 18">
+        <r>  0.0000  0.0000  0.0950  0.0000  0.0000  0.0119  0.0000  0.0117  0.0000 </r>
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+       <set comment="band 19">
+        <r>  0.0040  0.0268  0.0000  0.1487  0.0102  0.0000  0.0022  0.0000  0.0054 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0000  0.0000  0.0104  0.0000  0.0000  0.0656  0.0000  0.0084  0.0000 </r>
+       </set>
+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0868  0.0001  0.0000  0.0032  0.0476  0.0000  0.3134  0.0000  0.0002 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0240  0.0458  0.0000  0.0367  0.0213  0.0000  0.0004  0.0000  0.0016 </r>
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+       <set comment="band 24">
+        <r>  0.0000  0.0000  0.0574  0.0000  0.0000  0.0043  0.0000  0.0308  0.0000 </r>
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+       <set comment="band 25">
+        <r>  0.0010  0.0001  0.0000  0.0010  0.0216  0.0000  0.0085  0.0000  0.0000 </r>
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+       <set comment="band 26">
+        <r>  0.0000  0.0000  0.0745  0.0000  0.0000  0.0446  0.0000  0.0003  0.0000 </r>
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+       <set comment="band 27">
+        <r>  0.1787  0.0017  0.0000  0.0206  0.1295  0.0000  0.0574  0.0000  0.0000 </r>
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+       <set comment="band 28">
+        <r>  0.0006  0.0507  0.0000  0.0253  0.0889  0.0000  0.0000  0.0000  0.0020 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0000  0.0000  0.0002  0.0000  0.0000  0.0208  0.0000  0.0811  0.0000 </r>
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 22">
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+       <set comment="band 28">
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+       <set comment="band 33">
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+       <set comment="band 36">
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 20">
+        <r>  0.0008  0.0003  0.0243  0.0053  0.0457  0.0028  0.1360  0.0020  0.0059 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0408  0.0201  0.0573  0.0008  0.0039  0.0413  0.0411  0.0001  0.0328 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0037  0.0280  0.0035  0.0497  0.0020  0.0190  0.0002  0.0114  0.0044 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0186  0.0356  0.0162  0.0422  0.0024  0.0647  0.0117  0.0018  0.0315 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0328  0.0001  0.0010  0.0099  0.0122  0.0022  0.0348  0.0141  0.0000 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0555  0.0485  0.0036  0.0023  0.0676  0.0118  0.0002  0.0141  0.0097 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0253  0.0110  0.0451  0.0150  0.0876  0.0084  0.0547  0.0140  0.0014 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0530  0.0006  0.0622  0.0001  0.0069  0.0708  0.0026  0.0749  0.0002 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0049  0.0022  0.0222  0.0090  0.0365  0.0001  0.0501  0.0180  0.0028 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0215  0.0027  0.0038  0.0007  0.0129  0.0198  0.0038  0.0080  0.0060 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0070  0.0012  0.0141  0.0023  0.0049  0.0646  0.0068  0.0508  0.0035 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0258  0.0301  0.0088  0.0275  0.0126  0.0000  0.0106  0.0094  0.0708 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0214  0.0317  0.0205  0.0072  0.0100  0.0358  0.0020  0.0199  0.0208 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0243  0.0033  0.0014  0.0001  0.0015  0.0002  0.0050  0.0392  0.0970 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0132  0.0032  0.0015  0.0154  0.0004  0.0307  0.0720  0.0023  0.0557 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0056  0.0249  0.0015  0.0000  0.0390  0.0141  0.0044  0.0227  0.0368 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0207  0.0000  0.0105  0.0004  0.0067  0.0001  0.0116  0.0038  0.0113 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0036  0.0236  0.0114  0.0004  0.0006  0.0073  0.0050  0.0031  0.0383 </r>
+       </set>
+      </set>
+      <set comment="kpoint 311">
+       <set comment="band 1">
+        <r>  0.0000  0.4171  0.0363  0.5334  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1117  0.8734  0.0027  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4588  0.0780  0.4514  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0846  0.0114  0.0021  0.0348  0.0018  0.0001  0.0007  0.0004  0.0007 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0555  0.0493  0.0040  0.0154  0.0141  0.0005  0.0052  0.0005  0.0012 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0509  0.0027  0.0604  0.0198  0.0000  0.0083  0.0046  0.0207  0.0005 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0237  0.0350  0.0889  0.0151  0.0040  0.0268  0.0006  0.0070  0.0009 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0536  0.0002  0.0272  0.0146  0.0002  0.0112  0.0413  0.0210  0.0015 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0235  0.0885  0.0013  0.0294  0.0141  0.0133  0.0211  0.0045  0.0269 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0604  0.0083  0.0368  0.0106  0.0202  0.0166  0.0208  0.0092  0.0351 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0660  0.0027  0.0129  0.0499  0.0534  0.0001  0.0148  0.0000  0.0810 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0447  0.0391  0.0252  0.0066  0.0095  0.0782  0.0002  0.0527  0.0084 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0199  0.0131  0.0046  0.0754  0.0509  0.0358  0.0212  0.0085  0.0136 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0124  0.0019  0.0155  0.0064  0.0094  0.0125  0.0073  0.0786  0.0685 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1578  0.0586  0.0004  0.0040  0.0652  0.0300  0.0043  0.0254  0.0349 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2513  0.0038  0.0007  0.0299  0.0000  0.0050  0.0180  0.0124  0.0171 </r>
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+       <set comment="band 17">
+        <r>  0.0807  0.0316  0.0054  0.0014  0.0155  0.0000  0.0296  0.0620  0.0114 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1379  0.0004  0.0009  0.0160  0.0028  0.0133  0.0769  0.0007  0.0028 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0514  0.0162  0.0345  0.0645  0.0069  0.0038  0.0325  0.0248  0.0008 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0221  0.0000  0.0204  0.0006  0.0676  0.0013  0.0561  0.0169  0.0039 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0162  0.0196  0.0515  0.0003  0.0026  0.0627  0.0134  0.0011  0.0373 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0058  0.0532  0.0167  0.0897  0.0000  0.0000  0.0020  0.0157  0.0001 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0253  0.0000  0.0009  0.0072  0.0083  0.0044  0.0475  0.0087  0.0005 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0673  0.0001  0.0035  0.0262  0.0136  0.0975  0.0027  0.0142  0.0240 </r>
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+       <set comment="band 25">
+        <r>  0.0212  0.0599  0.0019  0.0026  0.0743  0.0005  0.0018  0.0087  0.0324 </r>
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+       <set comment="band 26">
+        <r>  0.0079  0.0061  0.0306  0.0132  0.0570  0.0222  0.0786  0.0276  0.0010 </r>
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+       <set comment="band 27">
+        <r>  0.0759  0.0037  0.0701  0.0010  0.0187  0.0452  0.0008  0.0669  0.0000 </r>
+       </set>
+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0208  0.0019  0.0024  0.0000  0.0000  0.0399  0.0097  0.0006  0.0059 </r>
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+       <set comment="band 30">
+        <r>  0.0000  0.0008  0.0223  0.0141  0.0002  0.0290  0.0013  0.0256  0.0162 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0263  0.0046  0.0007  0.0011  0.0002  0.0000  0.0011  0.0457  0.0746 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0085  0.0015  0.0030  0.0038  0.0212  0.0561  0.0476  0.0114  0.0003 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0196  0.0063  0.0007  0.0000  0.0009  0.0000  0.0209  0.0027  0.0080 </r>
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+       <set comment="band 37">
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+       <set comment="band 8">
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+       <set comment="band 11">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0091  0.0035  0.0026  0.0038  0.0318  0.0740  0.0031  0.0058  0.0694 </r>
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+       <set comment="band 26">
+        <r>  0.0000  0.0001  0.0001  0.0021  0.0003  0.0110  0.1228  0.0295  0.0095 </r>
+       </set>
+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0178  0.0111  0.0156  0.0119  0.0113  0.0165  0.0018  0.0013  0.0112 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0025  0.0501  0.0681  0.0002  0.0015  0.0032  0.0249  0.0058  0.0114 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0005  0.0175  0.0001  0.0091  0.0391  0.0001  0.0177  0.0012  0.0052 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0171  0.0054  0.0103  0.0147  0.0055  0.0012  0.0020  0.0452  0.0548 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0185  0.0152  0.0021  0.0006  0.0010  0.0072  0.0088  0.0405  0.0009 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0163  0.0001  0.0221  0.0041  0.0634  0.0007  0.0277  0.0085  0.0067 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0091  0.0255  0.0137  0.0096  0.0012  0.0796  0.0011  0.0273  0.0111 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0255  0.0005  0.0005  0.0159  0.0015  0.0121  0.0480  0.0001  0.1472 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0013  0.0137  0.0081  0.0000  0.0006  0.0000  0.0141  0.0014  0.0006 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0097  0.0216  0.0244  0.0001  0.0023  0.0375  0.0057  0.0006  0.0207 </r>
+       </set>
+      </set>
+      <set comment="kpoint 314">
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+       </set>
+       <set comment="band 2">
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+       </set>
+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0000  0.0000  0.0847  0.0000  0.0000  0.0344  0.0000  0.0381  0.0000 </r>
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0000  0.0000  0.0025  0.0000  0.0000  0.2181  0.0000  0.2066  0.0000 </r>
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+       <set comment="band 15">
+        <r>  0.6044  0.0038  0.0000  0.0007  0.0780  0.0000  0.0059  0.0000  0.0009 </r>
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
+        <r>  0.0000  0.0000  0.0556  0.0000  0.0000  0.0018  0.0000  0.0071  0.0000 </r>
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+       <set comment="band 19">
+        <r>  0.0000  0.0000  0.0294  0.0000  0.0000  0.0535  0.0000  0.0098  0.0000 </r>
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+       <set comment="band 20">
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+       </set>
+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 33">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+        <r>  0.0131  0.0057  0.0072  0.0004  0.0031  0.0003  0.0239  0.0175  0.1179 </r>
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+       <set comment="band 34">
+        <r>  0.0018  0.0063  0.0013  0.0034  0.0000  0.0263  0.0425  0.0106  0.0493 </r>
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+       <set comment="band 35">
+        <r>  0.0336  0.0235  0.0008  0.0028  0.0254  0.0085  0.0084  0.0250  0.0025 </r>
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+      <set comment="kpoint 317">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 22">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+      </set>
+      <set comment="kpoint 320">
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+        <r>  0.0000  0.3165  0.1127  0.5577  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       </set>
+       <set comment="band 6">
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+       </set>
+       <set comment="band 7">
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+       <set comment="band 8">
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+       </set>
+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0264  0.0018  0.0000  0.0000  0.0333  0.0037  0.0263  0.0009  0.0120 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+        <r>  0.0271  0.0279  0.0705  0.0311  0.0000  0.0008  0.0183  0.0014  0.0000 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0553  0.0021  0.0586  0.0011  0.0029  0.0330  0.0145  0.0298  0.0000 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0518  0.0429  0.0282  0.0359  0.0048  0.0095  0.0432  0.0083  0.0000 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0100  0.0272  0.0003  0.0034  0.0055  0.0001  0.0010  0.0001  0.1276 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.1303  0.0227  0.0031  0.0506  0.0798  0.0000  0.0245  0.0001  0.0112 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0105  0.0241  0.0007  0.0775  0.0572  0.0005  0.0206  0.0027  0.0388 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0102  0.0604  0.0002  0.0069  0.0390  0.0045  0.0172  0.0013  0.0700 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0017  0.0093  0.0027  0.0075  0.0002  0.1980  0.0001  0.1810  0.0006 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.4344  0.0030  0.0122  0.0000  0.0539  0.0002  0.0093  0.0156  0.0009 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0913  0.0175  0.0006  0.0008  0.0091  0.0004  0.0005  0.0342  0.0495 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0879  0.0054  0.0323  0.0151  0.0073  0.0219  0.0007  0.0171  0.0191 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0035  0.0000  0.0530  0.0312  0.0005  0.0170  0.0058  0.0052  0.0062 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0241  0.0467  0.0012  0.0026  0.0011  0.0048  0.0001  0.0027  0.0013 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0409  0.0130  0.0032  0.0806  0.0006  0.0169  0.0109  0.0305  0.0031 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0316  0.0831  0.0001  0.0499  0.0000  0.0243  0.0095  0.0011  0.0428 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0428  0.0030  0.0411  0.0004  0.0413  0.0071  0.2709  0.0026  0.0008 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0057  0.0003  0.0002  0.0000  0.0037  0.0116  0.0000  0.0092  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0125  0.0082  0.0067  0.0085  0.0653  0.0000  0.0132  0.0051  0.0007 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0946  0.0147  0.0284  0.0094  0.0515  0.0203  0.0000  0.0186  0.0001 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0016  0.0439  0.0000  0.0405  0.0086  0.0039  0.0024  0.0013  0.0036 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0550  0.0086  0.0367  0.0195  0.1173  0.0084  0.0609  0.0145  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0002  0.0187  0.0000  0.0119  0.0055  0.0259  0.0012  0.0045  0.0019 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0161  0.0007  0.1009  0.0005  0.0029  0.0797  0.0024  0.1011  0.0000 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0691  0.0001  0.0033  0.0024  0.0050  0.0549  0.0000  0.0540  0.0009 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0309  0.0077  0.0106  0.0174  0.0011  0.0416  0.0133  0.0349  0.0033 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0006  0.0223  0.0031  0.0086  0.0009  0.0040  0.0072  0.0000  0.2809 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0051  0.0009  0.0162  0.0006  0.0054  0.0004  0.0600  0.0153  0.0259 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0009  0.0019  0.0013  0.0000  0.0002  0.0237  0.0121  0.0154  0.0417 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0375  0.0143  0.0014  0.0075  0.0224  0.0152  0.0148  0.0188  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0007  0.0202  0.0257  0.0134  0.0404  0.0031  0.0105  0.0022  0.0024 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0003  0.0000  0.0001  0.0012  0.0006  0.0189  0.0018  0.0259  0.0119 </r>
+       </set>
+      </set>
+      <set comment="kpoint 324">
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+        <r>  0.0000  0.4814  0.0014  0.5038  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0216  0.9577  0.0084  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4845  0.0286  0.4752  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
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+       <set comment="band 5">
+        <r>  0.0977  0.0322  0.0021  0.0086  0.0105  0.0002  0.0038  0.0001  0.0005 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0388  0.0077  0.0671  0.0118  0.0002  0.0148  0.0050  0.0190  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0074  0.0270  0.1187  0.0239  0.0025  0.0123  0.0001  0.0073  0.0001 </r>
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+       <set comment="band 8">
+        <r>  0.0787  0.0026  0.0048  0.0069  0.0015  0.0221  0.0370  0.0233  0.0001 </r>
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+       <set comment="band 9">
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+       </set>
+       <set comment="band 10">
+        <r>  0.0283  0.0288  0.0026  0.0018  0.0131  0.0000  0.0005  0.0004  0.1054 </r>
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0022  0.0292  0.0028  0.0540  0.0573  0.0086  0.0155  0.0151  0.0477 </r>
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+       <set comment="band 13">
+        <r>  0.0225  0.0164  0.0009  0.0291  0.0383  0.0898  0.0229  0.0523  0.0349 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
+        <r>  0.3218  0.0031  0.0086  0.0001  0.0365  0.0089  0.0106  0.0527  0.0019 </r>
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+       <set comment="band 16">
+        <r>  0.1561  0.0142  0.0017  0.0011  0.0135  0.0009  0.0036  0.0329  0.0305 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0553  0.0480  0.0018  0.0011  0.0026  0.0029  0.0000  0.0032  0.0000 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
+        <r>  0.0061  0.0001  0.0006  0.0011  0.0001  0.0101  0.0041  0.0082  0.0001 </r>
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 14">
+        <r>  0.0027  0.0313  0.0098  0.0003  0.0539  0.0007  0.0113  0.0154  0.1245 </r>
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+       <set comment="band 15">
+        <r>  0.1717  0.0010  0.0003  0.0033  0.0213  0.0358  0.0080  0.1159  0.0000 </r>
+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
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+       </set>
+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0620  0.0296  0.0039  0.0001  0.0058  0.0078  0.0035  0.0064  0.0023 </r>
+       </set>
+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0060  0.0032  0.0235  0.0020  0.0016  0.0530  0.0003  0.0002  0.0042 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 8">
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+       <set comment="band 29">
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+        <r>  0.0019  0.0002  0.0007  0.0722  0.1080  0.0021  0.0242  0.0004  0.0001 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0016  0.0746  0.0251  0.0001  0.0169  0.0185  0.0034  0.0003  0.0267 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0908  0.0002  0.0089  0.0209  0.0174  0.0490  0.0226  0.0626  0.0015 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0254  0.0210  0.0185  0.0081  0.0654  0.0106  0.0353  0.0085  0.0057 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0304  0.0001  0.0000  0.0002  0.0093  0.0222  0.0730  0.0266  0.0002 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0031  0.0158  0.0441  0.0009  0.0047  0.0406  0.0043  0.0003  0.0064 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0005  0.0001  0.0405  0.0304  0.0012  0.0020  0.0045  0.0553  0.0204 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0201  0.0006  0.0007  0.0001  0.0000  0.0024  0.0016  0.0039  0.0015 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0343  0.0251  0.0286  0.0127  0.0080  0.0055  0.0563  0.0086  0.0309 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0247  0.0505  0.0162  0.0001  0.0130  0.0023  0.0052  0.0214  0.1285 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0101  0.0026  0.0087  0.0171  0.0255  0.0442  0.0266  0.0113  0.0966 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0024  0.0004  0.0012  0.0000  0.0246  0.0487  0.0222  0.0217  0.0105 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0194  0.0083  0.0037  0.0001  0.0007  0.0010  0.0142  0.0055  0.0041 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0212  0.0024  0.0061  0.0012  0.0071  0.0135  0.0002  0.0323  0.0006 </r>
+       </set>
+      </set>
+      <set comment="kpoint 333">
+       <set comment="band 1">
+        <r>  0.0000  0.3362  0.0817  0.5689  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.3031  0.6716  0.0127  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3481  0.2342  0.4058  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0602  0.0121  0.0064  0.0479  0.0022  0.0005  0.0008  0.0015  0.0019 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0403  0.0526  0.0181  0.0047  0.0101  0.0009  0.0047  0.0016  0.0020 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.1044  0.0006  0.0405  0.0165  0.0002  0.0072  0.0028  0.0099  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0408  0.0408  0.0553  0.0231  0.0088  0.0207  0.0004  0.0114  0.0003 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0221  0.0007  0.0489  0.0031  0.0002  0.0051  0.0626  0.0124  0.0028 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0534  0.0671  0.0075  0.0073  0.0136  0.0127  0.0017  0.0033  0.0514 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0350  0.0104  0.0007  0.0966  0.0117  0.0097  0.0261  0.0147  0.0540 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0567  0.0200  0.0663  0.0002  0.0585  0.0180  0.0120  0.0211  0.0012 </r>
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+       <set comment="band 12">
+        <r>  0.0674  0.0399  0.0056  0.0030  0.0059  0.0808  0.0003  0.0451  0.0171 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0258  0.0035  0.0013  0.0726  0.1175  0.0615  0.0101  0.0493  0.0056 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.1513  0.0030  0.0019  0.0095  0.0000  0.0001  0.0392  0.0189  0.0661 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0138  0.0110  0.0037  0.0386  0.0063  0.0173  0.0817  0.0772 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1867  0.0268  0.0001  0.0085  0.0002  0.0001  0.0342  0.0031  0.0220 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2463  0.0134  0.0001  0.0313  0.0050  0.0265  0.0415  0.0001  0.0003 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0343  0.0085  0.0339  0.0141  0.0046  0.0369  0.0539  0.0092  0.0012 </r>
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+       <set comment="band 19">
+        <r>  0.0478  0.0550  0.0338  0.0083  0.0022  0.0031  0.0000  0.0002  0.0046 </r>
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+       <set comment="band 20">
+        <r>  0.0208  0.0046  0.0001  0.0000  0.0016  0.0006  0.0150  0.0330  0.0172 </r>
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+       <set comment="band 21">
+        <r>  0.0438  0.0004  0.0869  0.0149  0.0424  0.0505  0.0350  0.0023  0.0034 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0121  0.0539  0.0013  0.0089  0.0221  0.0139  0.0001  0.0861  0.0095 </r>
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+       <set comment="band 23">
+        <r>  0.0161  0.0000  0.0129  0.1403  0.0648  0.0185  0.0095  0.0027  0.0197 </r>
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+       <set comment="band 24">
+        <r>  0.0074  0.0168  0.0130  0.0018  0.0100  0.0071  0.0134  0.0003  0.0095 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0106  0.0347  0.0102  0.0001  0.0167  0.0604  0.0057  0.0009  0.0491 </r>
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+       <set comment="band 26">
+        <r>  0.1263  0.0217  0.0100  0.0042  0.0690  0.0428  0.0048  0.0407  0.0017 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0086  0.0142  0.0028  0.0001  0.0322  0.1079  0.0574  0.0045 </r>
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+       <set comment="band 28">
+        <r>  0.0101  0.0006  0.0082  0.0099  0.0293  0.0013  0.0079  0.0010  0.0050 </r>
+       </set>
+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0111  0.0001  0.0523  0.0420  0.0003  0.0083  0.0137  0.0216  0.0129 </r>
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+       <set comment="band 31">
+        <r>  0.0242  0.0312  0.0265  0.0048  0.0058  0.0002  0.0347  0.0002  0.0323 </r>
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+       <set comment="band 32">
+        <r>  0.0000  0.0201  0.0100  0.0021  0.0026  0.0145  0.0282  0.0306  0.0078 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0002  0.0060  0.0001  0.0005  0.0264  0.0142  0.0025  0.0103  0.0616 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0056  0.0122  0.0090  0.0001  0.0052  0.0008  0.0121  0.0083  0.0001 </r>
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 37">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 18">
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+       <set comment="band 24">
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+       <set comment="band 29">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 37">
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+       </set>
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+      <set comment="kpoint 339">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 15">
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+       <set comment="band 26">
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+       <set comment="band 29">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 24">
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+       <set comment="band 26">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 26">
+        <r>  0.0100  0.0003  0.0003  0.0722  0.0001  0.0565  0.0313  0.0001  0.0939 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0197  0.0197  0.0000  0.1700  0.0000  0.0034  0.1700  0.0011 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0173  0.0093  0.0093  0.0000  0.0001  0.0555  0.0064  0.0001  0.0192 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0075  0.0006  0.0006  0.0033  0.0199  0.0081  0.0063  0.0199  0.0190 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0023  0.0023  0.0000  0.0309  0.0000  0.0503  0.0309  0.0168 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0473  0.0039  0.0039  0.0023  0.0000  0.0139  0.0002  0.0000  0.0006 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0013  0.0013  0.0000  0.0011  0.0000  0.1207  0.0011  0.0402 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0176  0.0035  0.0035  0.0314  0.0091  0.0072  0.0077  0.0091  0.0230 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0200  0.0200  0.0000  0.0086  0.0000  0.0336  0.0086  0.0112 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0101  0.0155  0.0155  0.0710  0.0026  0.0118  0.0003  0.0026  0.0009 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0003  0.0166  0.0166  0.0225  0.0226  0.0007  0.0106  0.0226  0.0317 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0384  0.0384  0.0000  0.0011  0.0000  0.0046  0.0011  0.0015 </r>
+       </set>
+      </set>
+      <set comment="kpoint 352">
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+        <r>  0.0000  0.4863  0.4863  0.0140  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0070  0.0070  0.9737  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
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+       <set comment="band 4">
+        <r>  0.0714  0.0278  0.0278  0.0030  0.0005  0.0029  0.0002  0.0005  0.0005 </r>
+       </set>
+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
+        <r>  0.0000  0.0310  0.0310  0.0000  0.0294  0.0000  0.0003  0.0294  0.0001 </r>
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       </set>
+       <set comment="band 9">
+        <r>  0.0720  0.0013  0.0013  0.0888  0.0005  0.0029  0.0213  0.0005  0.0640 </r>
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+       <set comment="band 10">
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+       </set>
+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
+        <r>  0.0000  0.0873  0.0873  0.0000  0.0042  0.0000  0.0444  0.0042  0.0148 </r>
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+       <set comment="band 13">
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+       </set>
+       <set comment="band 14">
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+       <set comment="band 15">
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+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0000  0.0039  0.0039  0.0000  0.0258  0.0000  0.0433  0.0258  0.0144 </r>
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+       <set comment="band 18">
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+       </set>
+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.1089  0.0092  0.0116  0.0052  0.0002  0.0005  0.0000  0.0003  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0179  0.0354  0.0241  0.0147  0.0020  0.0299  0.0013  0.0038  0.0070 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0105  0.0135  0.0481  0.0061  0.0193  0.0002  0.0037  0.0304  0.0022 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0950  0.0383  0.0070  0.0864  0.0161  0.0002  0.0019  0.0010  0.0007 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0067  0.0051  0.0379  0.0194  0.0171  0.0007  0.0003  0.0459  0.0412 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0036  0.0491  0.0065  0.0236  0.0369  0.0090  0.0238  0.0021  0.0471 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0444  0.0040  0.0682  0.0561  0.0000  0.0501  0.0354  0.0005  0.0051 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0054  0.0966  0.0166  0.0361  0.0035  0.0465  0.0525  0.0072  0.0055 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0282  0.0003  0.0010  0.0013  0.0245  0.0089  0.0073  0.0000  0.0106 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1276  0.0023  0.0184  0.0293  0.0436  0.0089  0.0135  0.0710  0.0000 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0044  0.0003  0.0606  0.0005  0.0169  0.0027  0.1233  0.0001  0.0041 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1152  0.0647  0.0224  0.0097  0.0187  0.0168  0.0054  0.0431  0.0620 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2887  0.0055  0.0010  0.0292  0.0180  0.0093  0.0112  0.0007  0.0621 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0051  0.0089  0.0559  0.0023  0.0052  0.0274  0.0015  0.0203  0.0311 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0603  0.0456  0.0003  0.0008  0.0043  0.0384  0.0083  0.0049  0.0003 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1252  0.0016  0.0024  0.0509  0.0097  0.0056  0.0119  0.0123  0.0323 </r>
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+       <set comment="band 20">
+        <r>  0.1509  0.0557  0.0661  0.0422  0.0257  0.0162  0.0000  0.0254  0.0001 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0050  0.0043  0.0031  0.0001  0.0141  0.0003  0.0539  0.0096  0.0086 </r>
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+       <set comment="band 22">
+        <r>  0.0295  0.0019  0.0002  0.0004  0.0000  0.0213  0.0085  0.0022  0.0643 </r>
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+       <set comment="band 23">
+        <r>  0.2045  0.0000  0.0018  0.0232  0.0742  0.0040  0.0045  0.0549  0.0091 </r>
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+       <set comment="band 24">
+        <r>  0.0101  0.0178  0.0071  0.0001  0.0019  0.1456  0.0042  0.0422  0.0199 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0086  0.0063  0.0047  0.0583  0.0330  0.1157  0.0298  0.0010  0.0754 </r>
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+       <set comment="band 27">
+        <r>  0.0003  0.0016  0.0021  0.0013  0.0123  0.0001  0.1262  0.0101  0.0333 </r>
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+       <set comment="band 28">
+        <r>  0.0005  0.0332  0.0096  0.0003  0.0321  0.0001  0.0113  0.0577  0.0068 </r>
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+       <set comment="band 29">
+        <r>  0.0001  0.0267  0.0315  0.0232  0.0078  0.0219  0.0226  0.0059  0.0088 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0090  0.0012  0.0309  0.0012  0.0002  0.0012  0.0001  0.0000  0.0004 </r>
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+       <set comment="band 31">
+        <r>  0.0070  0.0169  0.0003  0.0056  0.0016  0.0002  0.0010  0.0017  0.0200 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0092  0.0038  0.0004  0.0132  0.0027  0.0585  0.0017  0.0024  0.0152 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 2">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 13">
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+       <set comment="band 10">
+        <r>  0.0391  0.0315  0.0347  0.0155  0.0014  0.0442  0.0436  0.0000  0.0338 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0396  0.0298  0.0127  0.0223  0.0012  0.0838  0.0711  0.0040  0.0006 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0366  0.0023  0.0289  0.0097  0.0590  0.0005  0.0269  0.0052  0.0225 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0710  0.0271  0.0067  0.0217  0.0351  0.0000  0.0419  0.0926  0.0020 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0139  0.0037  0.1060  0.0023  0.0051  0.0147  0.0269  0.0005  0.0039 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0129  0.0912  0.0044  0.0009  0.0042  0.0202  0.0059  0.0090  0.0501 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4531  0.0071  0.0071  0.0103  0.0602  0.0440  0.0014  0.0508  0.0078 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0186  0.0127  0.0008  0.0050  0.0033  0.0062  0.0569  0.0413  0.0194 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0820  0.0007  0.0100  0.0110  0.0259  0.0030  0.0019  0.0017  0.0850 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0696  0.0057  0.0085  0.0290  0.0042  0.0610  0.0007  0.0083  0.0038 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0000  0.0022  0.0462  0.0163  0.0002  0.0016  0.0125  0.0137  0.0140 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0022  0.0781  0.0351  0.0571  0.0250  0.0028  0.0169  0.0039  0.0002 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0176  0.0014  0.0021  0.0164  0.0082  0.0044  0.0124  0.0078  0.0408 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.1601  0.0384  0.0521  0.0290  0.0411  0.0001  0.0007  0.0391  0.0019 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0072  0.0004  0.0005  0.0002  0.0466  0.0063  0.0307  0.0489  0.0091 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.1021  0.0260  0.0098  0.0033  0.0097  0.1712  0.0007  0.0030  0.0063 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0015  0.0007  0.0021  0.0611  0.0006  0.0422  0.0452  0.0021  0.0965 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0061  0.0161  0.0254  0.0001  0.1429  0.0042  0.0063  0.1417  0.0154 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0311  0.0001  0.0004  0.0000  0.0009  0.0543  0.0040  0.0042  0.0365 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0038  0.0019  0.0011  0.0032  0.0343  0.0059  0.0596  0.0081  0.0024 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0180  0.0000  0.0006  0.0004  0.0019  0.0000  0.0188  0.0284  0.0603 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0069  0.0021  0.0004  0.0025  0.0048  0.0646  0.0035  0.0030 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0121  0.0182  0.0004  0.0000  0.0036  0.0254  0.0028  0.0058  0.0056 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0177  0.0089  0.0147  0.0286  0.0013  0.0010  0.0139  0.0128  0.0006 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0001  0.0103  0.0181  0.0260  0.0047  0.0000  0.0206  0.0260  0.0088 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0043  0.0259  0.0134  0.0337  0.0194  0.0049  0.0002  0.0006  0.0027 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0011  0.0021  0.0357  0.0298  0.0468  0.0017  0.0128  0.0140  0.0131 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0058  0.0393  0.0257  0.0013  0.0008  0.0009  0.0045  0.0027  0.0007 </r>
+       </set>
+      </set>
+      <set comment="kpoint 362">
+       <set comment="band 1">
+        <r>  0.0000  0.4507  0.4731  0.0630  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0509  0.0168  0.9201  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4860  0.4976  0.0047  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0849  0.0199  0.0232  0.0048  0.0005  0.0021  0.0002  0.0006  0.0002 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0559  0.0326  0.0273  0.0078  0.0011  0.0155  0.0008  0.0011  0.0034 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0104  0.0234  0.0368  0.0087  0.0213  0.0001  0.0004  0.0277  0.0014 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.1064  0.0138  0.0000  0.1026  0.0075  0.0032  0.0018  0.0001  0.0026 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0117  0.0207  0.0390  0.0172  0.0251  0.0002  0.0006  0.0369  0.0187 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0393  0.0247  0.0020  0.0698  0.0160  0.0008  0.0231  0.0027  0.0558 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0327  0.0355  0.0260  0.0104  0.0015  0.0360  0.0565  0.0000  0.0435 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0529  0.0146  0.0092  0.0210  0.0011  0.0949  0.0770  0.0032  0.0000 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0013  0.0093  0.0632  0.0016  0.0176  0.0000  0.0650  0.0024  0.0215 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0960  0.0445  0.0108  0.0240  0.0873  0.0000  0.0145  0.1019  0.0009 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0210  0.0084  0.0509  0.0048  0.0081  0.0296  0.0001  0.0000  0.0316 </r>
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+       <set comment="band 15">
+        <r>  0.0065  0.0747  0.0329  0.0000  0.0007  0.0069  0.0009  0.0138  0.0130 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4375  0.0013  0.0017  0.0022  0.0627  0.0543  0.0033  0.0592  0.0107 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1342  0.0076  0.0055  0.0084  0.0019  0.0019  0.0449  0.0144  0.0777 </r>
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+       <set comment="band 18">
+        <r>  0.0132  0.0045  0.0016  0.0025  0.0348  0.0001  0.0250  0.0262  0.0273 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0003  0.0013  0.0360  0.0082  0.0039  0.0009  0.0085  0.0000  0.0039 </r>
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+       <set comment="band 20">
+        <r>  0.0309  0.0571  0.0312  0.0570  0.0007  0.0243  0.0019  0.0104  0.0040 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0215  0.0220  0.0167  0.0499  0.0187  0.0453  0.0102  0.0147  0.0185 </r>
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+       <set comment="band 22">
+        <r>  0.0112  0.0029  0.0035  0.0263  0.0094  0.0027  0.0115  0.0077  0.0342 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0047  0.0007  0.0002  0.0000  0.0452  0.0013  0.0297  0.0340  0.0103 </r>
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+       <set comment="band 25">
+        <r>  0.1431  0.0220  0.0062  0.0040  0.0029  0.1667  0.0002  0.0038  0.0024 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0050  0.0199  0.0275  0.0081  0.1369  0.0007  0.0145  0.1381  0.0008 </r>
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+       <set comment="band 27">
+        <r>  0.0026  0.0019  0.0001  0.0514  0.0141  0.0379  0.0317  0.0156  0.1174 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0218  0.0026  0.0072  0.0001  0.0017  0.0570  0.0057  0.0023  0.0214 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0152  0.0004  0.0013  0.0019  0.0441  0.0012  0.0260  0.0010  0.0001 </r>
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+       <set comment="band 30">
+        <r>  0.0056  0.0001  0.0010  0.0008  0.0000  0.0025  0.0095  0.0443  0.0425 </r>
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+       <set comment="band 31">
+        <r>  0.0179  0.0025  0.0011  0.0004  0.0027  0.0192  0.0414  0.0018  0.0068 </r>
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+       <set comment="band 32">
+        <r>  0.0106  0.0178  0.0000  0.0002  0.0008  0.0024  0.0789  0.0013  0.0362 </r>
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+       <set comment="band 33">
+        <r>  0.0241  0.0005  0.0044  0.0244  0.0009  0.0036  0.0222  0.0226  0.0013 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0006  0.0185  0.0218  0.0452  0.0123  0.0121  0.0071  0.0002  0.0024 </r>
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+       <set comment="band 36">
+        <r>  0.0001  0.0071  0.0284  0.0413  0.0355  0.0000  0.0220  0.0112  0.0145 </r>
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+       <set comment="band 37">
+        <r>  0.0041  0.0519  0.0348  0.0000  0.0000  0.0011  0.0018  0.0010  0.0006 </r>
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+      </set>
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 14">
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+       </set>
+       <set comment="band 17">
+        <r>  0.0091  0.0075  0.0132  0.0000  0.0242  0.0006  0.0299  0.0110  0.0088 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.2596  0.0046  0.0024  0.0029  0.0017  0.0017  0.0234  0.0011  0.0840 </r>
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+       <set comment="band 19">
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+       </set>
+       <set comment="band 20">
+        <r>  0.0022  0.0008  0.0298  0.0117  0.0021  0.0002  0.0199  0.0398  0.0027 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0223  0.0010  0.0020  0.1135  0.0238  0.0394  0.0211  0.0215  0.0534 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0260  0.0370  0.0458  0.0000  0.0023  0.0090  0.0000  0.0080  0.0000 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0016  0.0028  0.0023  0.0000  0.0357  0.0002  0.0226  0.0262  0.0118 </r>
+       </set>
+       <set comment="band 24">
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+       </set>
+       <set comment="band 25">
+        <r>  0.1969  0.0112  0.0010  0.0046  0.0001  0.1461  0.0000  0.0017  0.0002 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0126  0.0287  0.0273  0.0010  0.0001  0.0247  0.0036  0.0009  0.0165 </r>
+       </set>
+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0004  0.0002  0.0001  0.0537  0.0031  0.0465  0.0391  0.0057  0.1168 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0069  0.0006  0.0004  0.0000  0.0346  0.0002  0.0033  0.0109  0.0029 </r>
+       </set>
+       <set comment="band 30">
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+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
+        <r>  0.0002  0.0055  0.0001  0.0001  0.0001  0.0001  0.1404  0.0079  0.0417 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0007  0.0033  0.0214  0.0179  0.0090  0.0000  0.0039  0.0002  0.0013 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 26">
+        <r>  0.0000  0.0269  0.0000  0.0269  0.0000  0.0393  0.0000  0.0393  0.1404 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0000  0.0133  0.0000  0.0133  0.0000  0.0131  0.0000  0.0131  0.0005 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0062  0.0070  0.0736  0.0070  0.0125  0.0007  0.0134  0.0007  0.0000 </r>
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+       <set comment="band 31">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 18">
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+       <set comment="band 27">
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+        <r>  0.0207  0.0029  0.0011  0.0031  0.0002  0.0008  0.0840  0.0127  0.0208 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0012  0.0169  0.0007  0.0058  0.0043  0.0001  0.0351  0.0074  0.0027 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0237  0.0140  0.0084  0.0118  0.0002  0.0033  0.0092  0.0264  0.0025 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0130  0.0012  0.0003  0.0127  0.0217  0.0002  0.0056  0.0135 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0023  0.0139  0.0024  0.0389  0.0017  0.0004  0.0123  0.0313  0.0028 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0138  0.0090  0.0301  0.0136  0.0232  0.0045  0.0088  0.0001  0.0006 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0027  0.0001  0.0474  0.0158  0.0582  0.0112  0.0052  0.0001  0.0141 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0073  0.0226  0.0016  0.0165  0.0117  0.0015  0.0165  0.0138  0.0016 </r>
+       </set>
+      </set>
+      <set comment="kpoint 371">
+       <set comment="band 1">
+        <r>  0.0000  0.4058  0.4677  0.1134  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1299  0.0136  0.8443  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4519  0.5062  0.0300  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0867  0.0167  0.0232  0.0066  0.0006  0.0018  0.0002  0.0008  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0450  0.0361  0.0240  0.0118  0.0016  0.0171  0.0005  0.0019  0.0039 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0296  0.0147  0.0406  0.0179  0.0151  0.0001  0.0004  0.0237  0.0019 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.1015  0.0262  0.0005  0.0796  0.0124  0.0030  0.0019  0.0012  0.0011 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0182  0.0078  0.0308  0.0348  0.0168  0.0001  0.0025  0.0340  0.0392 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0107  0.0494  0.0128  0.0399  0.0320  0.0003  0.0161  0.0095  0.0538 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0502  0.0212  0.0207  0.0291  0.0003  0.0445  0.0540  0.0004  0.0199 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0223  0.0326  0.0041  0.0287  0.0043  0.0824  0.0968  0.0064  0.0030 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0454  0.0006  0.0478  0.0033  0.0487  0.0048  0.0091  0.0021  0.0197 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0933  0.0356  0.0005  0.0108  0.0393  0.0002  0.0506  0.0921  0.0009 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0058  0.0012  0.1112  0.0070  0.0011  0.0134  0.0038  0.0010  0.0074 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0103  0.0824  0.0080  0.0015  0.0081  0.0240  0.0072  0.0097  0.0495 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3652  0.0002  0.0007  0.0082  0.0697  0.0522  0.0052  0.0666  0.0196 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2044  0.0041  0.0050  0.0195  0.0003  0.0001  0.0331  0.0053  0.0677 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0152  0.0108  0.0000  0.0071  0.0319  0.0018  0.0315  0.0288  0.0130 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0013  0.0048  0.0541  0.0297  0.0022  0.0147  0.0038  0.0083  0.0018 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0208  0.0247  0.0000  0.0125  0.0001  0.0269  0.0050  0.0116  0.0212 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0092  0.0552  0.0355  0.0487  0.0168  0.0242  0.0105  0.0068  0.0041 </r>
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+       <set comment="band 22">
+        <r>  0.0082  0.0053  0.0071  0.0369  0.0084  0.0020  0.0111  0.0045  0.0325 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.1675  0.0345  0.0654  0.0179  0.0409  0.0028  0.0000  0.0355  0.0001 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0248  0.0052  0.0002  0.0042  0.0408  0.0284  0.0229  0.0578  0.0062 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0694  0.0302  0.0036  0.0145  0.0247  0.1553  0.0088  0.0010  0.0070 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0218  0.0167  0.0352  0.0027  0.1264  0.0038  0.0110  0.1241  0.0029 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0011  0.0005  0.0014  0.0275  0.0073  0.0189  0.0469  0.0062  0.1240 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0276  0.0000  0.0032  0.0020  0.0042  0.0427  0.0034  0.0051  0.0376 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0021  0.0029  0.0022  0.0197  0.0173  0.0281  0.0118  0.0044  0.0106 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0112  0.0000  0.0001  0.0037  0.0008  0.0014  0.0402  0.0239  0.0486 </r>
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+       <set comment="band 31">
+        <r>  0.0006  0.0136  0.0000  0.0004  0.0046  0.0020  0.0880  0.0058  0.0034 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0403  0.0077  0.0017  0.0066  0.0001  0.0002  0.0093  0.0393  0.0003 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0009  0.0207  0.0003  0.0011  0.0103  0.0162  0.0067  0.0021  0.0179 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0049  0.0078  0.0023  0.0442  0.0042  0.0013  0.0040  0.0138  0.0025 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0005  0.0108  0.0365  0.0158  0.0159  0.0104  0.0266  0.0000  0.0014 </r>
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+       <set comment="band 36">
+        <r>  0.0024  0.0077  0.0233  0.0473  0.0579  0.0017  0.0197  0.0037  0.0070 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0135  0.0342  0.0267  0.0013  0.0027  0.0059  0.0000  0.0062  0.0018 </r>
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+      </set>
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+       <set comment="band 2">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+        <r>  0.0175  0.0395  0.0123  0.0489  0.0272  0.0001  0.0178  0.0107  0.0534 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.2456  0.0030  0.0053  0.0181  0.0000  0.0006  0.0329  0.0037  0.0661 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0074  0.0404  0.0002  0.0113  0.0082  0.0020  0.0020  0.0038  0.0000 </r>
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 37">
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+       <set comment="band 7">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 18">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 26">
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+        <r>  0.0946  0.0001  0.0302  0.0001  0.0424  0.0330  0.0067  0.0028  0.0108 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0786  0.0187  0.0025  0.0062  0.0231  0.0000  0.0459  0.0788  0.0038 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0046  0.0048  0.1365  0.0072  0.0002  0.0066  0.0117  0.0000  0.0012 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0029  0.0727  0.0033  0.0029  0.0140  0.0313  0.0125  0.0095  0.0694 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1576  0.0003  0.0000  0.0298  0.0628  0.0425  0.0133  0.0698  0.0479 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.4120  0.0013  0.0054  0.0136  0.0065  0.0049  0.0189  0.0007  0.0271 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0197  0.0158  0.0014  0.0131  0.0310  0.0066  0.0343  0.0237  0.0038 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0001  0.0032  0.0275  0.0183  0.0005  0.0333  0.0013  0.0284  0.0207 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0188  0.0009  0.0188  0.0000  0.0002  0.0191  0.0051  0.0058  0.0157 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0006  0.0861  0.0454  0.0526  0.0168  0.0058  0.0142  0.0010  0.0002 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0040  0.0057  0.0096  0.0435  0.0067  0.0009  0.0087  0.0016  0.0281 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.2293  0.0110  0.0566  0.0056  0.0530  0.0071  0.0000  0.0303  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0212  0.0355  0.0002  0.0289  0.0087  0.1011  0.0046  0.0870  0.0009 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0128  0.0094  0.0027  0.0083  0.0881  0.0861  0.0326  0.0099  0.0092 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0341  0.0109  0.0363  0.0016  0.1022  0.0110  0.0111  0.0925  0.0137 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0115  0.0018  0.0063  0.0013  0.0016  0.0001  0.0441  0.0031  0.0856 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0081  0.0074  0.0000  0.0290  0.0038  0.0006  0.0005  0.0055  0.1204 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0147  0.0000  0.0020  0.0085  0.0000  0.0837  0.0024  0.0041  0.0005 </r>
+       </set>
+       <set comment="band 30">
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+       </set>
+       <set comment="band 31">
+        <r>  0.0149  0.0039  0.0000  0.0030  0.0001  0.0006  0.0561  0.0376  0.0016 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0148  0.0295  0.0002  0.0049  0.0012  0.0010  0.0021  0.0060  0.0010 </r>
+       </set>
+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0108  0.0000  0.0000  0.0269  0.0062  0.0071  0.0045  0.0222  0.0055 </r>
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+       <set comment="band 35">
+        <r>  0.0017  0.0030  0.0475  0.0020  0.0145  0.0084  0.0434  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 36">
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+       </set>
+       <set comment="band 37">
+        <r>  0.0052  0.0167  0.0034  0.0198  0.0021  0.0072  0.0057  0.0147  0.0066 </r>
+       </set>
+      </set>
+      <set comment="kpoint 381">
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+        <r>  0.0000  0.3768  0.4805  0.1296  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
+        <r>  0.0000  0.2048  0.0033  0.7796  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0498  0.0104  0.0403  0.0213  0.0123  0.0000  0.0001  0.0187  0.0017 </r>
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0022  0.0013  0.0988  0.0119  0.0019  0.0094  0.0063  0.0194  0.0101 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 24">
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+       </set>
+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0030  0.0056  0.0050  0.0034  0.0000  0.0025  0.0524  0.0356  0.0001 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 25">
+        <r>  0.0053  0.0004  0.0361  0.0004  0.0112  0.1276  0.0006  0.2056  0.0007 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0346  0.0180  0.0049  0.0324  0.0128  0.0010  0.0301  0.0048  0.0909 </r>
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+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0001  0.0004  0.0107  0.0064  0.0035  0.0302  0.0094  0.0213  0.0138 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0001  0.0003  0.0000  0.0086  0.0002  0.0067  0.0525  0.0010  0.0030 </r>
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+       <set comment="band 30">
+        <r>  0.0010  0.0075  0.0030  0.0027  0.0168  0.0135  0.0103  0.0054  0.0000 </r>
+       </set>
+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0044  0.0035  0.0003  0.0106  0.0322  0.0384  0.0001  0.0065  0.0153 </r>
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+       <set comment="band 33">
+        <r>  0.0001  0.0000  0.0001  0.0008  0.0188  0.0100  0.0208  0.0004  0.0102 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0021  0.0030  0.0149  0.0008  0.0001  0.0745  0.0000  0.0010  0.0000 </r>
+       </set>
+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 7">
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+       <set comment="band 11">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+      <set comment="kpoint 390">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 16">
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+       <set comment="band 26">
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+        <r>  0.0000  0.0132  0.0132  0.0000  0.0001  0.0000  0.1518  0.0001  0.0506 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0112  0.0112  0.0041  0.0219  0.0697  0.0022  0.0219  0.0066 </r>
+       </set>
+      </set>
+      <set comment="kpoint 393">
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+        <r>  0.0000  0.3904  0.0000  0.5973  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0000  0.9881  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5977  0.0000  0.3906  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1200  0.0024  0.0000  0.0120  0.0001  0.0000  0.0001  0.0000  0.0001 </r>
+       </set>
+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
+        <r>  0.0000  0.0000  0.0973  0.0000  0.0000  0.0031  0.0000  0.0730  0.0000 </r>
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+       <set comment="band 7">
+        <r>  0.0378  0.0002  0.0000  0.0613  0.0031  0.0000  0.0298  0.0000  0.0167 </r>
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+       <set comment="band 8">
+        <r>  0.0000  0.0000  0.0758  0.0000  0.0000  0.1121  0.0000  0.0048  0.0000 </r>
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+       <set comment="band 9">
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+       </set>
+       <set comment="band 10">
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+       <set comment="band 11">
+        <r>  0.0000  0.0000  0.1415  0.0000  0.0000  0.0766  0.0000  0.0367  0.0000 </r>
+       </set>
+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0421  0.0003  0.0000  0.0053  0.0255  0.0000  0.0007  0.0000  0.0403 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0037  0.0001  0.0000  0.1489  0.0115  0.0000  0.0043  0.0000  0.0330 </r>
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+       <set comment="band 19">
+        <r>  0.2547  0.0004  0.0000  0.0023  0.0001  0.0000  0.1697  0.0000  0.0000 </r>
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+       <set comment="band 20">
+        <r>  0.0000  0.0000  0.0367  0.0000  0.0000  0.0220  0.0000  0.0669  0.0000 </r>
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0000  0.0000  0.0884  0.0000  0.0000  0.1395  0.0000  0.0586  0.0000 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0000  0.0000  0.0105  0.0000  0.0000  0.1938  0.0000  0.1234  0.0000 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0000  0.0000  0.0125  0.0000  0.0000  0.0117  0.0000  0.0490  0.0000 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 10">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0393  0.0006  0.1541  0.0006  0.0200  0.0070  0.0289  0.0070  0.0000 </r>
+       </set>
+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 7">
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+        <r>  0.0112  0.0388  0.0044  0.0001  0.0774  0.0017  0.0355  0.0749  0.0133 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0093  0.0364  0.0790  0.0139  0.0192  0.1054  0.0002  0.0001  0.0155 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0918  0.0320  0.0398  0.0002  0.0271  0.0005  0.0775  0.0029  0.0000 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0968  0.0305  0.0309  0.0032  0.0067  0.0001  0.0018  0.0697  0.0576 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0367  0.0088  0.0047  0.0001  0.0119  0.0006  0.0134  0.0181  0.0043 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0539  0.0221  0.0156  0.0007  0.0285  0.0075  0.0001  0.0001  0.0301 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.3595  0.0047  0.0030  0.0643  0.0010  0.0024  0.0171  0.0007  0.0373 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0024  0.0021  0.0013  0.0008  0.0124  0.0001  0.0000  0.0142  0.0048 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1835  0.0220  0.0002  0.0977  0.0003  0.0240  0.0009  0.0033  0.0031 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0231  0.0554  0.0721  0.0010  0.0750  0.0017  0.0052  0.0304  0.0000 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0287  0.0173  0.0010  0.0149  0.0301  0.0269  0.0027  0.1167  0.0008 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0108  0.0030  0.0370  0.0078  0.0362  0.0298  0.0531  0.0078  0.0111 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0059  0.0062  0.0150  0.0060  0.0072  0.1624  0.0000  0.0020  0.0301 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0106  0.0295  0.0000  0.0279  0.0219  0.0087  0.0239  0.0024  0.0249 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0022  0.0257  0.0288  0.0007  0.0003  0.0032  0.0002  0.0107  0.0185 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0458  0.0040  0.0013  0.0309  0.0065  0.0044  0.0099  0.0081  0.0268 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0806  0.0230  0.0280  0.0013  0.1120  0.0413  0.0000  0.1054  0.0002 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0005  0.0167  0.0213  0.0000  0.0016  0.0004  0.0188  0.0088  0.0092 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0029  0.0001  0.0000  0.0082  0.0021  0.0233  0.0271  0.0039  0.1097 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0009  0.0026  0.0001  0.0017  0.0094  0.0024  0.0942  0.0207  0.0178 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0003  0.0134  0.0217  0.0030  0.0097  0.0068  0.0021  0.0003  0.0127 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0140  0.0019  0.0011  0.0249  0.0143  0.0011  0.0003  0.0004  0.0525 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0089  0.0006  0.0004  0.0172  0.0043  0.0003  0.0208  0.0206  0.0176 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0935  0.0172  0.0076  0.0735  0.0143  0.0038  0.0046  0.0076  0.0031 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0036  0.0227  0.0103  0.0019  0.0019  0.0003  0.1556  0.0005  0.0248 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0020  0.0035  0.0024  0.0000  0.0297  0.0521  0.0022  0.0081  0.0018 </r>
+       </set>
+      </set>
+      <set comment="kpoint 400">
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+        <r>  0.0000  0.4116  0.0000  0.5759  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0000  0.9881  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
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+       <set comment="band 4">
+        <r>  0.1164  0.0037  0.0000  0.0147  0.0002  0.0000  0.0001  0.0000  0.0001 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0000  0.0000  0.0996  0.0000  0.0000  0.0047  0.0000  0.0670  0.0000 </r>
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+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
+        <r>  0.0000  0.0000  0.0883  0.0000  0.0000  0.0988  0.0000  0.0064  0.0000 </r>
+       </set>
+       <set comment="band 9">
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+       </set>
+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0000  0.0000  0.1259  0.0000  0.0000  0.0913  0.0000  0.0434  0.0000 </r>
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+       <set comment="band 13">
+        <r>  0.0403  0.0002  0.0000  0.0142  0.0156  0.0000  0.0002  0.0000  0.0552 </r>
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+       <set comment="band 14">
+        <r>  0.0000  0.0000  0.0240  0.0000  0.0000  0.0002  0.0000  0.1003  0.0000 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.1177  0.0115  0.0000  0.0691  0.0605  0.0000  0.0398  0.0000  0.0003 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 31">
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+       <set comment="band 36">
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+        <r>  0.2132  0.0006  0.0203  0.0008  0.0000  0.0009  0.1281  0.0070  0.0009 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1621  0.0000  0.0037  0.0268  0.0212  0.0163  0.0001  0.0407  0.0003 </r>
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+       <set comment="band 21">
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+       </set>
+       <set comment="band 22">
+        <r>  0.0358  0.0141  0.0448  0.0003  0.0162  0.1345  0.0004  0.0262  0.0001 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0524  0.0196  0.0083  0.0327  0.0014  0.0108  0.0152  0.0001  0.1173 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0302  0.0337  0.0217  0.0001  0.1465  0.0469  0.0038  0.0052  0.0025 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0084  0.0206  0.0260  0.0001  0.0042  0.1157  0.0036  0.1261  0.0017 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0002  0.0551  0.0245  0.0022  0.0733  0.0092  0.0046  0.0412  0.0349 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0009  0.0000  0.0084  0.0001  0.0002  0.0007  0.0474  0.0137  0.0004 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0124  0.0007  0.0133  0.0000  0.0000  0.0334  0.0032  0.0221  0.0244 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0050  0.0057  0.0071  0.0229  0.0326  0.0012  0.0339  0.0003  0.0198 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0116  0.0036  0.0382  0.0003  0.0124  0.0000  0.0199  0.0256 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0010  0.0030  0.0119  0.0042  0.0044  0.0000  0.0156  0.0590  0.0036 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0003  0.0004  0.0005  0.0001  0.0087  0.0448  0.0202  0.0078  0.0047 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
+        <r>  0.0082  0.0303  0.0017  0.0129  0.0353  0.0001  0.0040  0.0336  0.0112 </r>
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+      </set>
+      <set comment="kpoint 403">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 6">
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+       <set comment="band 8">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 19">
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+        <r>  0.0005  0.0013  0.0013  0.0035  0.0236  0.0009  0.0232  0.0236  0.0696 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0208  0.0208  0.0000  0.0043  0.0000  0.0033  0.0043  0.0011 </r>
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+       <set comment="band 27">
+        <r>  0.0160  0.0123  0.0123  0.0666  0.0074  0.0033  0.0020  0.0074  0.0060 </r>
+       </set>
+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0305  0.0305  0.0000  0.0014  0.0000  0.0119  0.0014  0.0040 </r>
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+       <set comment="band 30">
+        <r>  0.0023  0.0001  0.0001  0.0014  0.0026  0.0207  0.0345  0.0026  0.1034 </r>
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+       <set comment="band 31">
+        <r>  0.0000  0.0005  0.0005  0.0000  0.0140  0.0000  0.0935  0.0140  0.0312 </r>
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+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0138  0.0028  0.0028  0.0466  0.0020  0.0006  0.0273  0.0020  0.0818 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 406">
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+       <set comment="band 2">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 22">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 33">
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+       <set comment="band 32">
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+       </set>
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+      <set comment="kpoint 409">
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+       <set comment="band 5">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 11">
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+       <set comment="band 29">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       </set>
+       <set comment="band 7">
+        <r>  0.0510  0.0008  0.0155  0.0511  0.0005  0.0003  0.0296  0.0064  0.0080 </r>
+       </set>
+       <set comment="band 8">
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+       </set>
+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
+        <r>  0.1070  0.0101  0.0077  0.0007  0.0000  0.0007  0.0010  0.0718  0.0004 </r>
+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 18">
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+       <set comment="band 23">
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+        <r>  0.2301  0.0095  0.0000  0.0300  0.0004  0.0051  0.0003  0.0224  0.0019 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1657  0.0086  0.0057  0.0600  0.0224  0.0009  0.0012  0.0542  0.0585 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0529  0.0006  0.0002  0.0110  0.0507  0.0001  0.0909  0.0002  0.0055 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0895  0.0444  0.0005  0.0015  0.0307  0.0013  0.0213  0.0014  0.0570 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1627  0.0001  0.0227  0.0005  0.0004  0.0044  0.1126  0.0219  0.0003 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0839  0.0219  0.0190  0.0674  0.0146  0.0356  0.0007  0.0410  0.0001 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.1054  0.0024  0.0266  0.0460  0.0145  0.0355  0.0195  0.0315  0.0044 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0406  0.0099  0.0012  0.0011  0.0362  0.0113  0.0416  0.0196  0.0141 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0035  0.0105  0.0035  0.0070  0.0288  0.1215  0.0103  0.0286  0.0529 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0077  0.0169  0.0305  0.0020  0.0126  0.0192  0.0695  0.0089  0.0198 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0173  0.0005  0.0105  0.0251  0.0803  0.0614  0.0066  0.0170  0.0709 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0056  0.0082  0.0111  0.0001  0.0021  0.0007  0.0012  0.0019  0.0075 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0259  0.0213  0.0780  0.0026  0.0254  0.0037  0.0012  0.0756  0.0003 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0011  0.0796  0.0000  0.0061  0.0126  0.0273  0.0122  0.0004  0.0001 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0110  0.0192  0.0147  0.0004  0.0120  0.0238  0.0235  0.0052  0.0008 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0002  0.0107  0.0291  0.0002  0.0013  0.0001  0.0186  0.0650  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0233  0.0005  0.0007  0.0184  0.0436  0.0015  0.0278  0.0033  0.0927 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0473  0.0000  0.0027  0.0088  0.0234  0.0317  0.0055  0.0073  0.0156 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0009  0.0023  0.0002  0.0005  0.0045  0.0667  0.0254  0.0112  0.0090 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0001  0.0011  0.0000  0.0215  0.0689  0.0002  0.0001  0.0194  0.0137 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0249  0.0031  0.0019  0.0131  0.0012  0.0070  0.0028  0.0609  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0054  0.0006  0.0014  0.0085  0.0037  0.0270  0.0024  0.0035 </r>
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+       <set comment="band 37">
+        <r>  0.0034  0.0435  0.0290  0.0007  0.0012  0.0006  0.0051  0.0001  0.0171 </r>
+       </set>
+      </set>
+      <set comment="kpoint 419">
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+        <r>  0.0000  0.2029  0.2028  0.5815  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
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+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.2911  0.2909  0.4061  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.1063  0.0023  0.0023  0.0240  0.0003  0.0000  0.0002  0.0003  0.0005 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 18">
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+       <set comment="band 21">
+        <r>  0.1608  0.0090  0.0090  0.0277  0.0019  0.0208  0.0021  0.0019  0.0062 </r>
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 32">
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+       <set comment="band 36">
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+        <r>  0.0295  0.0237  0.0038  0.0180  0.0014  0.0401  0.0112  0.0027  0.0309 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0258  0.0094  0.0012  0.0082  0.0001  0.0739  0.0177  0.0058  0.0425 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0064  0.0054  0.0776  0.0000  0.0076  0.0202  0.0162  0.0230  0.0050 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0875  0.0260  0.0107  0.0142  0.1364  0.0067  0.0012  0.0008  0.0131 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0076  0.0167  0.0001  0.0014  0.0373  0.0291  0.0283  0.0042  0.0073 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0041  0.0047  0.0364  0.0000  0.0117  0.0542  0.0219  0.0542  0.0011 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0039  0.0000  0.0755  0.0006  0.0001  0.0008  0.0108  0.0772  0.0013 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0272  0.0381  0.0011  0.0080  0.0039  0.0001  0.0362  0.0012  0.0448 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0184  0.0218  0.0001  0.0055  0.0524  0.0029  0.0041  0.0007  0.0320 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0129  0.0035  0.0043  0.0022  0.0192  0.0711  0.0096  0.0502  0.0063 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0287  0.0019  0.0015  0.0062  0.0168  0.0622  0.0096  0.0285  0.0038 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0193  0.0014  0.0001  0.0407  0.0002  0.0002  0.0127  0.0017  0.1194 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0116  0.0314  0.0009  0.0105  0.0328  0.0067  0.0380  0.0033  0.0014 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0027  0.0000  0.0475  0.0027  0.0003  0.0000  0.0110  0.0144  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0005  0.0235  0.0074  0.0025  0.0006  0.0100  0.0021  0.0378  0.0151 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0172  0.0142  0.0035  0.0000  0.0026  0.0079  0.0155  0.0316  0.0518 </r>
+       </set>
+      </set>
+      <set comment="kpoint 422">
+       <set comment="band 1">
+        <r>  0.0000  0.4107  0.0237  0.5526  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0554  0.9325  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5217  0.0316  0.4349  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0998  0.0069  0.0006  0.0274  0.0009  0.0000  0.0004  0.0001  0.0005 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0430  0.0551  0.0012  0.0185  0.0198  0.0002  0.0073  0.0002  0.0015 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0281  0.0004  0.0800  0.0157  0.0000  0.0064  0.0040  0.0330  0.0009 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0454  0.0016  0.0371  0.0350  0.0002  0.0009  0.0309  0.0111  0.0045 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0169  0.0308  0.0712  0.0043  0.0010  0.0550  0.0063  0.0125  0.0002 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0292  0.0835  0.0035  0.0413  0.0169  0.0111  0.0180  0.0029  0.0150 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0973  0.0221  0.0207  0.0013  0.0285  0.0125  0.0157  0.0031  0.0277 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0173  0.0269  0.0119  0.0234  0.0531  0.0067  0.0242  0.0027  0.1187 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0397  0.0031  0.0590  0.0061  0.0018  0.0986  0.0060  0.0555  0.0070 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0010  0.0381  0.0030  0.0932  0.0435  0.0067  0.0056  0.0009  0.0011 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.1068  0.0082  0.0159  0.0005  0.0035  0.0077  0.0064  0.0384  0.0221 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1702  0.0167  0.0018  0.0324  0.0045  0.0025  0.0000  0.0496  0.0048 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0888  0.0249  0.0023  0.0302  0.0340  0.0011  0.0087  0.0459  0.0843 </r>
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+       <set comment="band 17">
+        <r>  0.2119  0.0297  0.0005  0.0230  0.0006  0.0001  0.0577  0.0049  0.0147 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0026  0.0080  0.0001  0.0002  0.0973  0.0006  0.0441  0.0002  0.0014 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1791  0.0012  0.0030  0.0051  0.0006  0.0125  0.1164  0.0300  0.0005 </r>
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+       <set comment="band 20">
+        <r>  0.0510  0.0218  0.0378  0.0519  0.0012  0.0354  0.0136  0.0446  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0051  0.0252  0.0168  0.0751  0.0198  0.0296  0.0368  0.0159  0.0080 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0704  0.0127  0.0073  0.0170  0.0002  0.0198  0.0019  0.0009  0.0404 </r>
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+       <set comment="band 23">
+        <r>  0.0325  0.0119  0.0286  0.0019  0.0238  0.0852  0.0160  0.0381  0.0016 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0094  0.0014  0.0094  0.0026  0.0007  0.0495  0.0456  0.0005  0.0459 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0000  0.0080  0.0000  0.0007  0.0137  0.0102  0.0145  0.0029  0.0110 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0507  0.0277  0.0251  0.0198  0.1346  0.0162  0.0093  0.0027  0.0266 </r>
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+       <set comment="band 27">
+        <r>  0.0141  0.0046  0.0893  0.0004  0.0127  0.0251  0.0050  0.0860  0.0002 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0180  0.0668  0.0001  0.0114  0.0001  0.0002  0.0147  0.0001  0.0330 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0038  0.0032  0.0161  0.0000  0.0002  0.0219  0.0481  0.0203  0.0002 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0298  0.0014  0.0222  0.0000  0.0001  0.0344  0.0002  0.0435  0.0002 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0110  0.0218  0.0038  0.0012  0.0718  0.0066  0.0183  0.0121  0.0311 </r>
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+       <set comment="band 32">
+        <r>  0.0273  0.0020  0.0016  0.0066  0.0251  0.0708  0.0054  0.0289  0.0093 </r>
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+       <set comment="band 33">
+        <r>  0.0178  0.0007  0.0001  0.0327  0.0002  0.0012  0.0040  0.0083  0.1149 </r>
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+       <set comment="band 34">
+        <r>  0.0128  0.0039  0.0000  0.0089  0.0369  0.0233  0.0381  0.0088  0.0038 </r>
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+       <set comment="band 35">
+        <r>  0.0068  0.0031  0.0140  0.0123  0.0001  0.0005  0.0154  0.0447  0.0009 </r>
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+       <set comment="band 36">
+        <r>  0.0000  0.0312  0.0159  0.0000  0.0012  0.0081  0.0080  0.0086  0.0026 </r>
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+       <set comment="band 37">
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+      </set>
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+       <set comment="band 3">
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+       <set comment="band 6">
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+       <set comment="band 10">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 16">
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+       <set comment="band 18">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+        <r>  0.0080  0.0109  0.0000  0.0051  0.0387  0.0232  0.0355  0.0045  0.0099 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0012  0.0099  0.0168  0.0008  0.0004  0.0256  0.0390  0.0252 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0047  0.0247  0.0253  0.0010  0.0007  0.0053  0.0025  0.0107  0.0015 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0126  0.0223  0.0000  0.0011  0.0006  0.0006  0.0005  0.0114  0.0236 </r>
+       </set>
+      </set>
+      <set comment="kpoint 428">
+       <set comment="band 1">
+        <r>  0.0000  0.3845  0.0470  0.5555  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1250  0.8622  0.0006  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4782  0.0785  0.4314  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0951  0.0069  0.0012  0.0311  0.0010  0.0000  0.0005  0.0002  0.0007 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0423  0.0566  0.0030  0.0152  0.0178  0.0003  0.0071  0.0005  0.0019 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0437  0.0003  0.0704  0.0195  0.0001  0.0057  0.0047  0.0253  0.0007 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0336  0.0013  0.0544  0.0258  0.0004  0.0006  0.0335  0.0119  0.0041 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0241  0.0425  0.0554  0.0068  0.0019  0.0459  0.0082  0.0135  0.0001 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0565  0.0656  0.0006  0.0336  0.0214  0.0115  0.0100  0.0037  0.0230 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0587  0.0287  0.0298  0.0099  0.0196  0.0221  0.0230  0.0071  0.0260 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0289  0.0181  0.0148  0.0425  0.0472  0.0032  0.0174  0.0016  0.1001 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0630  0.0144  0.0409  0.0080  0.0000  0.0854  0.0036  0.0502  0.0006 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0001  0.0379  0.0072  0.0701  0.0594  0.0191  0.0135  0.0056  0.0144 </r>
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+       <set comment="band 14">
+        <r>  0.0665  0.0020  0.0207  0.0000  0.0066  0.0117  0.0064  0.0610  0.0252 </r>
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+       <set comment="band 15">
+        <r>  0.2471  0.0201  0.0000  0.0479  0.0095  0.0068  0.0000  0.0201  0.0096 </r>
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+       <set comment="band 16">
+        <r>  0.0290  0.0213  0.0004  0.0056  0.0450  0.0021  0.0111  0.0602  0.0957 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2292  0.0270  0.0003  0.0154  0.0035  0.0000  0.0559  0.0177  0.0055 </r>
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+       <set comment="band 18">
+        <r>  0.0024  0.0016  0.0002  0.0044  0.0821  0.0029  0.0687  0.0003  0.0000 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1394  0.0001  0.0017  0.0002  0.0066  0.0164  0.0618  0.0446  0.0004 </r>
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+       <set comment="band 20">
+        <r>  0.0460  0.0298  0.0564  0.0694  0.0000  0.0149  0.0332  0.0105  0.0002 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0025  0.0046  0.0253  0.0313  0.0085  0.0652  0.0184  0.0126  0.0239 </r>
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+       <set comment="band 22">
+        <r>  0.0738  0.0352  0.0086  0.0631  0.0032  0.0063  0.0043  0.0059  0.0232 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0626  0.0189  0.0031  0.0108  0.0370  0.0727  0.0141  0.0450  0.0001 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0014  0.0001  0.0016  0.0017  0.0007  0.0495  0.0668  0.0000  0.0257 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0001  0.0173  0.0000  0.0010  0.0307  0.0027  0.0000  0.0017  0.0447 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0218  0.0171  0.0297  0.0226  0.0855  0.0258  0.0332  0.0149  0.0111 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0346  0.0070  0.1003  0.0004  0.0176  0.0167  0.0000  0.0663  0.0004 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0189  0.0585  0.0002  0.0086  0.0009  0.0043  0.0292  0.0002  0.0276 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0132  0.0013  0.0000  0.0001  0.0028  0.0358  0.0367  0.0022  0.0005 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0129  0.0027  0.0448  0.0022  0.0004  0.0159  0.0054  0.0462  0.0002 </r>
+       </set>
+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
+        <r>  0.0438  0.0032  0.0039  0.0118  0.0357  0.0623  0.0007  0.0186  0.0017 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0238  0.0007  0.0000  0.0023  0.0018  0.0000  0.0013  0.0412  0.1129 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0091  0.0000  0.0001  0.0032  0.0285  0.0428  0.0356  0.0197  0.0023 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0014  0.0007  0.0013  0.0306  0.0005  0.0000  0.0280  0.0297  0.0597 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0008  0.0334  0.0110  0.0001  0.0062  0.0024  0.0208  0.0044  0.0002 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 429">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 18">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 29">
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+       <set comment="band 31">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+        <r>  0.0583  0.0200  0.0296  0.0153  0.0194  0.0183  0.0225  0.0081  0.0294 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0655  0.0049  0.0087  0.0541  0.0476  0.0001  0.0153  0.0001  0.0797 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0424  0.0267  0.0375  0.0031  0.0057  0.0912  0.0003  0.0558  0.0047 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0019  0.0286  0.0067  0.0644  0.0629  0.0278  0.0183  0.0093  0.0219 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0849  0.0015  0.0156  0.0004  0.0041  0.0157  0.0085  0.0650  0.0376 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2517  0.0342  0.0000  0.0387  0.0367  0.0094  0.0006  0.0068  0.0331 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0123  0.0211  0.0000  0.0048  0.0282  0.0011  0.0178  0.0577  0.0640 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2205  0.0256  0.0007  0.0048  0.0121  0.0004  0.0299  0.0457  0.0021 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0311  0.0029  0.0070  0.0245  0.0305  0.0125  0.0775  0.0022  0.0011 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0968  0.0006  0.0022  0.0052  0.0496  0.0137  0.0002  0.0412  0.0011 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0509  0.0205  0.0543  0.0557  0.0063  0.0008  0.1121  0.0001  0.0003 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0220  0.0001  0.0292  0.0101  0.0011  0.0611  0.0103  0.0033  0.0354 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0147  0.0584  0.0086  0.0804  0.0009  0.0092  0.0057  0.0083  0.0074 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0801  0.0016  0.0045  0.0281  0.0198  0.0789  0.0015  0.0317  0.0094 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0014  0.0041  0.0000  0.0002  0.0057  0.0348  0.0626  0.0033  0.0187 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0034  0.0423  0.0003  0.0014  0.0449  0.0001  0.0001  0.0074  0.0346 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0211  0.0164  0.0232  0.0229  0.0805  0.0227  0.0444  0.0242  0.0045 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0395  0.0059  0.1077  0.0003  0.0130  0.0226  0.0004  0.0517  0.0003 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0125  0.0073  0.0053  0.0000  0.0182  0.0117  0.0727  0.0042  0.0121 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0386  0.0072  0.0002  0.0007  0.0010  0.0172  0.0017  0.0033  0.0121 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0040  0.0093  0.0218  0.0155  0.0049  0.0284  0.0006  0.0175  0.0128 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0032  0.0545  0.0289  0.0090  0.0381  0.0076  0.0000  0.0386  0.0210 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0631  0.0113  0.0046  0.0079  0.0205  0.0555  0.0001  0.0121  0.0093 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0107  0.0009  0.0001  0.0017  0.0055  0.0064  0.0022  0.0690  0.0833 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0104  0.0011  0.0000  0.0041  0.0292  0.0433  0.0444  0.0096  0.0017 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0099  0.0001  0.0007  0.0135  0.0074  0.0012  0.0300  0.0189  0.1300 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0101  0.0279  0.0172  0.0000  0.0043  0.0018  0.0127  0.0033  0.0004 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0111  0.0153  0.0013  0.0002  0.0074  0.0009  0.0001  0.0002  0.0014 </r>
+       </set>
+      </set>
+      <set comment="kpoint 435">
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+        <r>  0.0000  0.3517  0.0748  0.5604  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2123  0.7735  0.0019  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4237  0.1394  0.4251  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0898  0.0069  0.0022  0.0349  0.0011  0.0001  0.0005  0.0004  0.0010 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0390  0.0579  0.0061  0.0116  0.0159  0.0005  0.0069  0.0010  0.0023 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0598  0.0001  0.0625  0.0211  0.0002  0.0054  0.0044  0.0196  0.0005 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0183  0.0023  0.0752  0.0211  0.0012  0.0000  0.0343  0.0085  0.0043 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0328  0.0490  0.0349  0.0073  0.0025  0.0394  0.0124  0.0164  0.0000 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0739  0.0573  0.0002  0.0267  0.0218  0.0123  0.0052  0.0046  0.0277 </r>
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+       <set comment="band 10">
+        <r>  0.0242  0.0259  0.0277  0.0285  0.0102  0.0281  0.0314  0.0117  0.0365 </r>
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+       <set comment="band 11">
+        <r>  0.0502  0.0180  0.0241  0.0448  0.0511  0.0001  0.0080  0.0018  0.0702 </r>
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+       <set comment="band 12">
+        <r>  0.0778  0.0226  0.0285  0.0038  0.0009  0.0786  0.0020  0.0459  0.0006 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.0024  0.0128  0.0006  0.0007  0.0532  0.0033  0.0094  0.0602  0.0950 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.0000  0.0000  0.0126  0.0000  0.0000  0.0006  0.0000  0.1226  0.0000 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1869  0.0264  0.0000  0.0005  0.0189  0.0000  0.0028  0.0000  0.0573 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0000  0.0000  0.0798  0.0000  0.0000  0.0078  0.0000  0.0004  0.0000 </r>
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+       <set comment="band 19">
+        <r>  0.0011  0.0223  0.0000  0.1493  0.0075  0.0000  0.0027  0.0000  0.0008 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0000  0.0000  0.0150  0.0000  0.0000  0.0856  0.0000  0.0055  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0797  0.0784  0.0000  0.0203  0.0057  0.0000  0.0016  0.0000  0.0526 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0706  0.0002  0.0000  0.0044  0.0511  0.0000  0.3120  0.0000  0.0008 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0211  0.0474  0.0000  0.0336  0.0213  0.0000  0.0008  0.0000  0.0046 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0000  0.0560  0.0000  0.0000  0.0000  0.0000  0.0468  0.0000 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0023  0.0000  0.0000  0.0021  0.0279  0.0000  0.0066  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0000  0.0320  0.0000  0.0000  0.0741  0.0000  0.0009  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.1427  0.0192  0.0000  0.0284  0.1431  0.0000  0.0534  0.0000  0.0003 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0044  0.0450  0.0000  0.0281  0.0475  0.0000  0.0020  0.0000  0.0050 </r>
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+       <set comment="band 29">
+        <r>  0.0000  0.0000  0.1154  0.0000  0.0000  0.0706  0.0000  0.1152  0.0000 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0928  0.0000  0.0000  0.0280  0.0060  0.0000  0.0050  0.0000  0.0294 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0000  0.0059  0.0000  0.0000  0.1214  0.0000  0.0939  0.0000 </r>
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+       <set comment="band 32">
+        <r>  0.0135  0.0183  0.0000  0.0013  0.0043  0.0000  0.0336  0.0000  0.1179 </r>
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+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0000  0.0000  0.0212  0.0000  0.0000  0.0026  0.0000  0.0741  0.0000 </r>
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+       <set comment="band 37">
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+       </set>
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+       <set comment="band 2">
+        <r>  0.0000  0.0035  0.9837  0.0006  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0124  0.0021  0.0965  0.0048  0.0000  0.0171  0.0024  0.0294  0.0001 </r>
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
+        <r>  0.0609  0.0334  0.0007  0.0005  0.0275  0.0000  0.0019  0.0000  0.0783 </r>
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.1014  0.0005  0.0018  0.0078  0.0070  0.0000  0.0010  0.1042  0.0041 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 35">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 23">
+        <r>  0.0411  0.0119  0.0098  0.0547  0.0098  0.0789  0.0041  0.0109  0.0302 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0195  0.0022  0.0000  0.0047  0.0112  0.0073  0.0434  0.0135  0.0023 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0176  0.0609  0.0008  0.0030  0.0511  0.0039  0.0002  0.0130  0.0219 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0212  0.0159  0.0135  0.0223  0.0806  0.0254  0.0506  0.0359  0.0018 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0459  0.0033  0.1124  0.0001  0.0059  0.0249  0.0014  0.0349  0.0001 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0117  0.0006  0.0126  0.0067  0.0312  0.0023  0.0551  0.0048  0.0058 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0303  0.0000  0.0012  0.0006  0.0033  0.0214  0.0028  0.0068  0.0065 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0001  0.0044  0.0204  0.0142  0.0000  0.0441  0.0120  0.0241  0.0166 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0297  0.0525  0.0294  0.0134  0.0224  0.0056  0.0044  0.0294  0.0301 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0606  0.0240  0.0037  0.0001  0.0067  0.0304  0.0000  0.0001  0.0665 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0011  0.0008  0.0013  0.0091  0.0120  0.0253  0.0017  0.0891  0.0207 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0216  0.0062  0.0000  0.0045  0.0104  0.0485  0.0735  0.0020  0.0297 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0038  0.0001  0.0001  0.0000  0.0378  0.0009  0.0026  0.0168  0.1438 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0194  0.0174  0.0212  0.0001  0.0026  0.0006  0.0101  0.0012  0.0022 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0011  0.0145  0.0070  0.0003  0.0096  0.0022  0.0025  0.0140  0.0003 </r>
+       </set>
+      </set>
+      <set comment="kpoint 441">
+       <set comment="band 1">
+        <r>  0.0000  0.3907  0.0455  0.5507  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1595  0.8224  0.0057  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4374  0.1198  0.4309  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0824  0.0090  0.0022  0.0389  0.0016  0.0001  0.0007  0.0004  0.0012 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0505  0.0549  0.0048  0.0116  0.0134  0.0005  0.0057  0.0006  0.0020 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0586  0.0010  0.0644  0.0172  0.0000  0.0065  0.0051  0.0178  0.0003 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0215  0.0052  0.0794  0.0217  0.0007  0.0001  0.0329  0.0067  0.0024 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0427  0.0374  0.0337  0.0072  0.0038  0.0380  0.0129  0.0200  0.0000 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0569  0.0696  0.0000  0.0196  0.0184  0.0101  0.0082  0.0034  0.0351 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0144  0.0214  0.0245  0.0440  0.0062  0.0229  0.0330  0.0134  0.0409 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0935  0.0075  0.0224  0.0407  0.0552  0.0013  0.0045  0.0008  0.0467 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0538  0.0312  0.0276  0.0004  0.0067  0.0849  0.0004  0.0524  0.0082 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0015  0.0244  0.0048  0.0591  0.0728  0.0337  0.0235  0.0121  0.0317 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0599  0.0000  0.0146  0.0001  0.0076  0.0179  0.0108  0.0878  0.0363 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2826  0.0253  0.0001  0.0261  0.0547  0.0175  0.0001  0.0003  0.0491 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0614  0.0072  0.0020  0.0228  0.0191  0.0004  0.0125  0.0493  0.0483 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0957  0.0472  0.0074  0.0036  0.0087  0.0003  0.0496  0.0395  0.0001 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1961  0.0000  0.0003  0.0068  0.0002  0.0123  0.0623  0.0000  0.0032 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0193  0.0177  0.0373  0.0642  0.0008  0.0013  0.0456  0.0311  0.0030 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0143  0.0002  0.0203  0.0014  0.0809  0.0036  0.0564  0.0229  0.0021 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0217  0.0085  0.0454  0.0004  0.0003  0.0732  0.0082  0.0003  0.0390 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0057  0.0566  0.0107  0.0863  0.0003  0.0025  0.0003  0.0092  0.0034 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0669  0.0046  0.0009  0.0342  0.0262  0.0170  0.0261  0.0260  0.0011 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0166  0.0019  0.0004  0.0149  0.0049  0.0784  0.0246  0.0035  0.0122 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0001  0.0475  0.0079  0.0018  0.0475  0.0154  0.0016  0.0026  0.0533 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0173  0.0110  0.0007  0.0180  0.0596  0.0382  0.0591  0.0598  0.0010 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0606  0.0071  0.0935  0.0006  0.0101  0.0066  0.0208  0.0169  0.0006 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0260  0.0030  0.0018  0.0007  0.0273  0.0048  0.0540  0.0003  0.0131 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0198  0.0077  0.0143  0.0002  0.0014  0.0386  0.0057  0.0000  0.0041 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0017  0.0055  0.0329  0.0174  0.0016  0.0154  0.0000  0.0181  0.0097 </r>
+       </set>
+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
+        <r>  0.0259  0.0074  0.0054  0.0060  0.0000  0.0006  0.0001  0.0414  0.0594 </r>
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+       <set comment="band 33">
+        <r>  0.0490  0.0095  0.0068  0.0106  0.0351  0.0405  0.0009  0.0366  0.0004 </r>
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+       <set comment="band 34">
+        <r>  0.0045  0.0009  0.0001  0.0002  0.0198  0.0596  0.0337  0.0243  0.0041 </r>
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+       <set comment="band 35">
+        <r>  0.0227  0.0026  0.0000  0.0024  0.0080  0.0111  0.0414  0.0019  0.1848 </r>
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+       <set comment="band 36">
+        <r>  0.0118  0.0278  0.0063  0.0003  0.0109  0.0003  0.0214  0.0038  0.0000 </r>
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+       <set comment="band 37">
+        <r>  0.0098  0.0007  0.0085  0.0001  0.0129  0.0004  0.0039  0.0203  0.0089 </r>
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+      </set>
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+       <set comment="band 2">
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+        <r>  0.0000  0.3707  0.2007  0.4167  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+        <r>  0.0836  0.0069  0.0034  0.0389  0.0012  0.0001  0.0006  0.0006  0.0013 </r>
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 32">
+        <r>  0.0375  0.0011  0.0011  0.0001  0.0101  0.0081  0.0000  0.0101  0.0000 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       </set>
+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 13">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 33">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0138  0.0000  0.0426  0.0008  0.0045  0.0003  0.0019  0.0001  0.0114 </r>
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+       <set comment="band 37">
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+      </set>
+      <set comment="kpoint 447">
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+       <set comment="band 2">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
+        <r>  0.0578  0.0002  0.0731  0.0033  0.0008  0.0200  0.0000  0.0130  0.0010 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
+        <r>  0.1072  0.0023  0.0388  0.0226  0.0015  0.0059  0.0019  0.0102  0.0000 </r>
+       </set>
+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
+        <r>  0.0115  0.0136  0.0298  0.0007  0.0013  0.0026  0.0578  0.0124  0.0084 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0974  0.0452  0.0118  0.0158  0.0170  0.0158  0.0001  0.0083  0.0302 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0197  0.0034  0.0000  0.0951  0.0063  0.0122  0.0285  0.0100  0.0723 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0334  0.0453  0.0662  0.0002  0.0596  0.0105  0.0081  0.0258  0.0031 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.1078  0.0210  0.0060  0.0001  0.0004  0.0828  0.0001  0.0311  0.0061 </r>
+       </set>
+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       </set>
+       <set comment="band 16">
+        <r>  0.1008  0.0054  0.0112  0.0558  0.0168  0.0010  0.0011  0.0246  0.0265 </r>
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+       <set comment="band 17">
+        <r>  0.0122  0.0391  0.0006  0.0017  0.0016  0.0004  0.1176  0.0033  0.0380 </r>
+       </set>
+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0004  0.0042  0.0000  0.0016  0.0000  0.0034  0.0329  0.0003  0.0036 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 11">
+        <r>  0.1611  0.0034  0.0146  0.0320  0.0702  0.0009  0.0056  0.0003  0.0126 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0062  0.0265  0.0086  0.0018  0.0229  0.1036  0.0020  0.0905  0.0359 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0074  0.0147  0.0002  0.0709  0.0814  0.0643  0.0296  0.0358  0.0105 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0002  0.0397  0.0044  0.0004  0.0427  0.0064  0.0105  0.0096  0.1141 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.3192  0.0001  0.0092  0.0007  0.0187  0.0080  0.0180  0.0522  0.0011 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1379  0.0272  0.0011  0.0005  0.0094  0.0047  0.0036  0.0404  0.0214 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1437  0.0155  0.0302  0.0276  0.0099  0.0126  0.0019  0.0167  0.0045 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0243  0.0115  0.0275  0.0539  0.0025  0.0184  0.0110  0.0016  0.0025 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0629  0.0331  0.0081  0.0002  0.0016  0.0146  0.0001  0.0048  0.0021 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0551  0.0269  0.0019  0.0486  0.0123  0.0129  0.0692  0.0311  0.0117 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0290  0.0186  0.0510  0.0308  0.0139  0.0001  0.1386  0.0241  0.0270 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0123  0.0135  0.0145  0.0056  0.0152  0.0691  0.0468  0.0025  0.0329 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0052  0.0001  0.0005  0.0015  0.0001  0.0095  0.0043  0.0072  0.0002 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0006  0.0043  0.0047  0.0439  0.0937  0.0113  0.0122  0.0115  0.0034 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0604  0.0662  0.0019  0.0068  0.0253  0.0102  0.0003  0.0132  0.0048 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0117  0.0273  0.0005  0.0300  0.0206  0.0003  0.0039  0.0007  0.0076 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0354  0.0014  0.1375  0.0025  0.0043  0.0157  0.0261  0.0150  0.0003 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0048  0.0046  0.0019  0.0040  0.0005  0.0190  0.0021  0.0148  0.0030 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0399  0.0077  0.0504  0.0004  0.0093  0.0504  0.0001  0.0528  0.0006 </r>
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+       <set comment="band 31">
+        <r>  0.0762  0.0010  0.0008  0.0137  0.0034  0.0259  0.0381  0.0100  0.0127 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0004  0.0154  0.0004  0.0131  0.0769  0.0132  0.0180  0.0149  0.0156 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0298  0.0009  0.0245  0.0001  0.0028  0.0001  0.0045  0.0006  0.0109 </r>
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+       <set comment="band 37">
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+       </set>
+      </set>
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+       <set comment="band 2">
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+       </set>
+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0002  0.0094  0.0007  0.0004  0.0004  0.0177  0.0230  0.0020  0.0005 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0244  0.0001  0.0018  0.0063  0.0259  0.0011  0.0195  0.0000  0.0068 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 10">
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+        <r>  0.0123  0.0140  0.0347  0.0168  0.0066  0.0136  0.0457  0.0830  0.0212 </r>
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+        <r>  0.0133  0.0131  0.0064  0.0165  0.0035  0.0814  0.0169  0.0003  0.0462 </r>
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+       <set comment="band 23">
+        <r>  0.0025  0.0093  0.0001  0.0137  0.0000  0.0004  0.0006  0.0019  0.0110 </r>
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+       <set comment="band 24">
+        <r>  0.0060  0.0116  0.0006  0.0422  0.1405  0.0113  0.0204  0.0114  0.0001 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0385  0.0512  0.0151  0.0038  0.0000  0.0000  0.0086  0.0009  0.0035 </r>
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+       <set comment="band 26">
+        <r>  0.0069  0.0302  0.0001  0.0507  0.0029  0.0004  0.0052  0.0005  0.0120 </r>
+       </set>
+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0628  0.0003  0.0868  0.0003  0.0012  0.0005  0.0606  0.0005  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0010  0.0014  0.0001  0.0023  0.0000  0.0236  0.0002  0.0159  0.0036 </r>
+       </set>
+       <set comment="band 30">
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+       </set>
+       <set comment="band 31">
+        <r>  0.0599  0.0029  0.0062  0.0015  0.0030  0.0142  0.0233  0.0029  0.0063 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0059  0.0465  0.0012  0.0136  0.0033  0.0009  0.0003  0.0234  0.2077 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0355  0.0039  0.0094  0.0012  0.0001  0.0007  0.0085  0.0001  0.0057 </r>
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+       <set comment="band 37">
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+       <set comment="band 4">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 15">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0117  0.0010  0.0076  0.0069  0.0163  0.0001  0.0086  0.0003  0.0043 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0300  0.0075  0.0026  0.0094  0.0026  0.0085  0.0019  0.0132  0.0030 </r>
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+       <set comment="band 31">
+        <r>  0.0087  0.0548  0.0473  0.0005  0.0059  0.0001  0.0436  0.0011  0.0219 </r>
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+       <set comment="band 32">
+        <r>  0.0014  0.0168  0.0058  0.0012  0.0001  0.0179  0.0173  0.0278  0.0023 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0000  0.0013  0.0003  0.0001  0.0431  0.0001  0.0120  0.0403  0.0011 </r>
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+       <set comment="band 37">
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+       </set>
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+      <set comment="kpoint 463">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 15">
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+       <set comment="band 10">
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+       <set comment="band 14">
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+       <set comment="band 18">
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+       <set comment="band 36">
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+        <r>  0.0000  0.0743  0.0743  0.0000  0.0002  0.0000  0.0250  0.0002  0.0083 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3615  0.0004  0.0004  0.0083  0.0706  0.0545  0.0062  0.0706  0.0185 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2172  0.0040  0.0040  0.0212  0.0017  0.0000  0.0250  0.0017  0.0750 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0000  0.0029  0.0029  0.0000  0.0338  0.0000  0.0370  0.0338  0.0123 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0192  0.0324  0.0324  0.0487  0.0063  0.0401  0.0029  0.0063  0.0088 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0000  0.0130  0.0130  0.0000  0.0014  0.0000  0.0138  0.0014  0.0046 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0124  0.0450  0.0450  0.0465  0.0107  0.0265  0.0029  0.0107  0.0088 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0087  0.0069  0.0069  0.0390  0.0067  0.0022  0.0111  0.0067  0.0332 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.1732  0.0485  0.0485  0.0186  0.0387  0.0029  0.0000  0.0387  0.0001 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0525  0.0000  0.0308  0.0525  0.0103 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.1051  0.0168  0.0168  0.0168  0.0089  0.1906  0.0002  0.0089  0.0006 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0308  0.0308  0.0000  0.1362  0.0000  0.0118  0.1362  0.0039 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0004  0.0006  0.0006  0.0394  0.0000  0.0245  0.0463  0.0000  0.1389 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0310  0.0012  0.0012  0.0001  0.0000  0.0529  0.0074  0.0000  0.0223 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0003  0.0003  0.0000  0.0178  0.0000  0.0355  0.0178  0.0118 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0206  0.0028  0.0028  0.0143  0.0103  0.0088  0.0022  0.0103  0.0066 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0063  0.0063  0.0000  0.0005  0.0000  0.1313  0.0005  0.0438 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0345  0.0067  0.0067  0.0043  0.0195  0.0125  0.0038  0.0195  0.0113 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0139  0.0006  0.0006  0.0219  0.0000  0.0141  0.0001  0.0000  0.0004 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0039  0.0039  0.0000  0.0244  0.0000  0.0088  0.0244  0.0029 </r>
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0013  0.0198  0.0198  0.0603  0.0220  0.0004  0.0050  0.0220  0.0151 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0476  0.0476  0.0000  0.0051  0.0000  0.0005  0.0051  0.0002 </r>
+       </set>
+      </set>
+      <set comment="kpoint 476">
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+        <r>  0.0000  0.4593  0.4593  0.0682  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
+        <r>  0.0000  0.0342  0.0341  0.9195  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.4941  0.4941  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.0788  0.0232  0.0232  0.0064  0.0008  0.0024  0.0001  0.0008  0.0003 </r>
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+       <set comment="band 5">
+        <r>  0.0571  0.0281  0.0281  0.0107  0.0014  0.0145  0.0009  0.0014  0.0026 </r>
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+       <set comment="band 6">
+        <r>  0.0000  0.0348  0.0348  0.0000  0.0245  0.0000  0.0008  0.0245  0.0003 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.1320  0.0034  0.0034  0.1004  0.0010  0.0037  0.0009  0.0010  0.0028 </r>
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+       <set comment="band 8">
+        <r>  0.0000  0.0381  0.0381  0.0000  0.0424  0.0000  0.0014  0.0424  0.0005 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0433  0.0028  0.0028  0.0896  0.0013  0.0009  0.0267  0.0013  0.0801 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
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+       <set comment="band 13">
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+       </set>
+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.3460  0.0007  0.0007  0.0007  0.0667  0.0552  0.0071  0.0667  0.0212 </r>
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+       <set comment="band 17">
+        <r>  0.2465  0.0034  0.0034  0.0204  0.0013  0.0007  0.0250  0.0013  0.0751 </r>
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+       <set comment="band 18">
+        <r>  0.0000  0.0034  0.0034  0.0000  0.0240  0.0000  0.0458  0.0240  0.0153 </r>
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+       <set comment="band 19">
+        <r>  0.0000  0.0123  0.0123  0.0000  0.0114  0.0000  0.0049  0.0114  0.0016 </r>
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 36">
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+       <set comment="band 29">
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+        <r>  0.0000  0.0271  0.0000  0.0271  0.0000  0.0027  0.0000  0.0027  0.0013 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0803  0.0058  0.0001  0.0058  0.0130  0.0060  0.0001  0.0060  0.0000 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0023  0.0000  0.0023  0.0000  0.0335  0.0000  0.0335  0.0284 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0015  0.0091  0.0058  0.0091  0.0474  0.0181  0.0089  0.0181  0.0000 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0014  0.0000  0.0014  0.0000  0.0284  0.0000  0.0284  0.0409 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0003  0.0077  0.0003  0.0165  0.0010  0.0401  0.0010  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0103  0.0173  0.0105  0.0172  0.0340  0.0278  0.0149  0.0281  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 482">
+       <set comment="band 1">
+        <r>  0.0000  0.3340  0.3854  0.2676  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2887  0.0325  0.6669  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3651  0.5698  0.0533  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1003  0.0114  0.0140  0.0090  0.0005  0.0007  0.0000  0.0006  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0090  0.0336  0.0138  0.0279  0.0020  0.0258  0.0007  0.0074  0.0059 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0125  0.0135  0.0568  0.0015  0.0200  0.0008  0.0036  0.0211  0.0010 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.1322  0.0400  0.0090  0.0660  0.0084  0.0002  0.0010  0.0002  0.0002 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0035  0.0001  0.0208  0.0266  0.0105  0.0031  0.0002  0.0409  0.0767 </r>
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+       <set comment="band 9">
+        <r>  0.0001  0.0462  0.0264  0.0027  0.0547  0.0174  0.0161  0.0113  0.0323 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0222  0.0040  0.0623  0.0678  0.0002  0.0286  0.0819  0.0022  0.0008 </r>
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+       <set comment="band 11">
+        <r>  0.0011  0.0950  0.0073  0.0544  0.0042  0.0488  0.0394  0.0165  0.0116 </r>
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+       <set comment="band 12">
+        <r>  0.0041  0.0004  0.0002  0.0011  0.0043  0.0065  0.0034  0.0044  0.0060 </r>
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+       <set comment="band 13">
+        <r>  0.1956  0.0046  0.0253  0.0026  0.0529  0.0217  0.0077  0.0521  0.0003 </r>
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+       <set comment="band 14">
+        <r>  0.0035  0.0068  0.0936  0.0019  0.0033  0.0058  0.1053  0.0044  0.0006 </r>
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+       <set comment="band 15">
+        <r>  0.0002  0.0748  0.0019  0.0056  0.0103  0.0170  0.0031  0.0096  0.1114 </r>
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+       <set comment="band 16">
+        <r>  0.0939  0.0072  0.0047  0.0676  0.0524  0.0464  0.0165  0.0525  0.0403 </r>
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+       <set comment="band 17">
+        <r>  0.4662  0.0022  0.0028  0.0007  0.0082  0.0009  0.0108  0.0020  0.0095 </r>
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+       <set comment="band 18">
+        <r>  0.0191  0.0108  0.0166  0.0011  0.0274  0.0031  0.0103  0.0278  0.0018 </r>
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+       <set comment="band 19">
+        <r>  0.0121  0.0060  0.0011  0.0178  0.0025  0.0494  0.0006  0.0169  0.0072 </r>
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+       <set comment="band 20">
+        <r>  0.0495  0.0792  0.0962  0.0738  0.0126  0.0092  0.0003  0.0133  0.0000 </r>
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+       <set comment="band 21">
+        <r>  0.0042  0.0128  0.0014  0.0039  0.0139  0.0000  0.0437  0.0027  0.0046 </r>
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+       <set comment="band 22">
+        <r>  0.0031  0.0008  0.0000  0.0111  0.0018  0.0063  0.0050  0.0056  0.0485 </r>
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+       <set comment="band 23">
+        <r>  0.2974  0.0004  0.0058  0.0029  0.0486  0.0169  0.0002  0.0333  0.0002 </r>
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+       <set comment="band 24">
+        <r>  0.0047  0.0284  0.0031  0.0267  0.0029  0.1873  0.0006  0.1037  0.0016 </r>
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+       <set comment="band 25">
+        <r>  0.0037  0.0047  0.0252  0.0012  0.2005  0.0329  0.0054  0.1004  0.0018 </r>
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+       <set comment="band 26">
+        <r>  0.0011  0.0007  0.0077  0.0001  0.0099  0.0011  0.0786  0.0060  0.0659 </r>
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+       <set comment="band 27">
+        <r>  0.0004  0.0004  0.0011  0.0124  0.0003  0.0094  0.0827  0.0015  0.1137 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0000  0.0235  0.0101  0.0230  0.0018  0.0177  0.0174  0.0178  0.0047 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0015  0.0261  0.0000  0.0306  0.0008  0.0023  0.0017  0.0002  0.0002 </r>
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+       <set comment="band 32">
+        <r>  0.0001  0.0027  0.0023  0.0041  0.0017  0.0384  0.0011  0.0150  0.0205 </r>
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+       <set comment="band 33">
+        <r>  0.0692  0.0001  0.0059  0.0096  0.0122  0.0050  0.0012  0.0062  0.0000 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0006  0.0003  0.0018  0.0000  0.0107  0.0193  0.0092  0.0246  0.0153 </r>
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 37">
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+       <set comment="band 27">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 37">
+        <r>  0.0031  0.0297  0.0346  0.0005  0.0129  0.0030  0.0002  0.0142  0.0032 </r>
+       </set>
+      </set>
+      <set comment="kpoint 485">
+       <set comment="band 1">
+        <r>  0.0000  0.4157  0.4495  0.1216  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1028  0.0298  0.8551  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4690  0.5082  0.0109  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0808  0.0197  0.0230  0.0085  0.0009  0.0021  0.0001  0.0010  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0453  0.0314  0.0251  0.0152  0.0019  0.0161  0.0006  0.0022  0.0030 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0122  0.0252  0.0420  0.0059  0.0186  0.0000  0.0006  0.0228  0.0010 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.1343  0.0163  0.0002  0.0814  0.0055  0.0032  0.0012  0.0001  0.0013 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0112  0.0142  0.0349  0.0268  0.0249  0.0001  0.0024  0.0403  0.0341 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0162  0.0328  0.0061  0.0534  0.0260  0.0000  0.0239  0.0076  0.0635 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0265  0.0285  0.0272  0.0196  0.0018  0.0333  0.0763  0.0002  0.0339 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0354  0.0198  0.0043  0.0394  0.0036  0.0978  0.0682  0.0069  0.0015 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0142  0.0008  0.0351  0.0005  0.0286  0.0012  0.0320  0.0011  0.0225 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1244  0.0476  0.0185  0.0082  0.0564  0.0004  0.0244  0.0897  0.0003 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0141  0.0007  0.0913  0.0067  0.0052  0.0218  0.0093  0.0019  0.0086 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0101  0.0876  0.0184  0.0022  0.0066  0.0172  0.0049  0.0070  0.0318 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2064  0.0024  0.0019  0.0098  0.0687  0.0479  0.0132  0.0731  0.0381 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.3729  0.0010  0.0018  0.0274  0.0013  0.0065  0.0163  0.0005  0.0441 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0003  0.0003  0.0082  0.0014  0.0307  0.0000  0.0467  0.0164  0.0135 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0000  0.0537  0.0051  0.0204  0.0161  0.0075  0.0047  0.0001  0.0066 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0036  0.0038  0.0409  0.0114  0.0005  0.0046  0.0004  0.0315  0.0174 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0002  0.0276  0.0295  0.0874  0.0033  0.0007  0.0087  0.0004  0.0168 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0375  0.0130  0.0097  0.0163  0.0126  0.0542  0.0056  0.0136  0.0136 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.1723  0.0433  0.0607  0.0090  0.0392  0.0101  0.0002  0.0361  0.0003 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0082  0.0027  0.0001  0.0032  0.0466  0.0121  0.0263  0.0644  0.0089 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0784  0.0227  0.0087  0.0314  0.0243  0.1781  0.0039  0.0030  0.0012 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0058  0.0334  0.0410  0.0002  0.1248  0.0012  0.0086  0.1223  0.0041 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0066  0.0016  0.0035  0.0110  0.0019  0.0056  0.0580  0.0019  0.1338 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0280  0.0015  0.0042  0.0008  0.0016  0.0445  0.0033  0.0007  0.0197 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0001  0.0000  0.0016  0.0070  0.0112  0.0096  0.0075  0.0085  0.0363 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0063  0.0049  0.0012  0.0314  0.0047  0.0146  0.0037  0.0176  0.0004 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0112  0.0046  0.0013  0.0001  0.0000  0.0007  0.1278  0.0107  0.0240 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0472  0.0107  0.0000  0.0023  0.0037  0.0005  0.0223  0.0171  0.0259 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0023  0.0015  0.0001  0.0006  0.0354  0.0088  0.0084  0.0006  0.0022 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0028  0.0011  0.0007  0.0112  0.0004  0.0088  0.0003  0.0253  0.0123 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0002  0.0139  0.0318  0.0133  0.0099  0.0168  0.0220  0.0029  0.0066 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0179  0.0198  0.0150  0.0825  0.0262  0.0004  0.0061  0.0076  0.0070 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0040  0.0453  0.0391  0.0001  0.0137  0.0021  0.0060  0.0102  0.0002 </r>
+       </set>
+      </set>
+      <set comment="kpoint 486">
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+        <r>  0.0000  0.4446  0.4710  0.0712  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
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+       <set comment="band 3">
+        <r>  0.0000  0.4780  0.5013  0.0087  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0001  0.0267  0.0783  0.0001  0.0059  0.0000  0.0405  0.0137  0.0126 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
+        <r>  0.0034  0.0521  0.0461  0.0001  0.0012  0.0032  0.0002  0.0127  0.0027 </r>
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.3192  0.0004  0.0009  0.0355  0.0000  0.0045  0.0198  0.0001  0.0566 </r>
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 26">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.0122  0.0323  0.0346  0.0066  0.0203  0.0001  0.0000  0.0209  0.0003 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.1359  0.0046  0.0023  0.0854  0.0023  0.0047  0.0008  0.0015  0.0021 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0127  0.0247  0.0277  0.0256  0.0318  0.0004  0.0064  0.0339  0.0231 </r>
+       </set>
+       <set comment="band 9">
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+       <set comment="band 10">
+        <r>  0.0018  0.0075  0.0000  0.0008  0.0006  0.0020  0.1650  0.0001  0.0631 </r>
+       </set>
+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0010  0.0408  0.1087  0.0012  0.0000  0.0073  0.0014  0.0216  0.0007 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0075  0.0624  0.0035  0.0031  0.0238  0.0161  0.0055  0.0034  0.0172 </r>
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+       <set comment="band 14">
+        <r>  0.0159  0.0690  0.0624  0.0011  0.1345  0.0005  0.0007  0.1278  0.0009 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0739  0.0039  0.0188  0.0012  0.0006  0.0093  0.0060  0.0227  0.0242 </r>
+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
+        <r>  0.2988  0.0000  0.0001  0.0382  0.0000  0.0032  0.0254  0.0002  0.0759 </r>
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+       <set comment="band 19">
+        <r>  0.0026  0.0061  0.0056  0.0001  0.0262  0.0000  0.0002  0.0265  0.0013 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.0114  0.0074  0.1113  0.0055  0.0018  0.0093  0.0481  0.0065  0.0000 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0035  0.0750  0.0013  0.0081  0.0126  0.0246  0.0090  0.0052  0.0830 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0033  0.0000  0.0013  0.0538  0.0425  0.0270  0.0231  0.0499  0.0494 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.5802  0.0002  0.0024  0.0011  0.0317  0.0271  0.0033  0.0247  0.0018 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0074  0.0099  0.0001  0.0071  0.0384  0.0081  0.0409  0.0226  0.0014 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0013  0.0001  0.0023  0.0076  0.0006  0.0506  0.0006  0.0338  0.0384 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0055  0.0001  0.0390  0.0018  0.0003  0.0008  0.0117  0.0002  0.0017 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0000  0.0920  0.0488  0.0393  0.0076  0.0003  0.0059  0.0001  0.0053 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0016  0.0159  0.0212  0.0677  0.0057  0.0005  0.0073  0.0011  0.0207 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.2814  0.0048  0.0317  0.0002  0.0502  0.0160  0.0000  0.0287  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0051  0.0405  0.0005  0.0399  0.0003  0.1381  0.0007  0.1123  0.0005 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0088  0.0001  0.0168  0.0051  0.1632  0.0655  0.0235  0.0497  0.0025 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0086  0.0147  0.0269  0.0006  0.0404  0.0011  0.0281  0.0415  0.0303 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0094  0.0006  0.0127  0.0008  0.0012  0.0017  0.0575  0.0000  0.0552 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0001  0.0017  0.0001  0.0085  0.0004  0.0053  0.0001  0.0044  0.1437 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0405  0.0081  0.0000  0.0006  0.0001  0.0520  0.0053  0.0085  0.0103 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0002  0.0000  0.0012  0.0414  0.0001  0.0043  0.0311  0.0242  0.0026 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0127  0.0180  0.0038  0.0007  0.0006  0.0004  0.1109  0.0019  0.0134 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0084  0.0215  0.0004  0.0066  0.0000  0.0150  0.0000  0.0249  0.0000 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0168  0.0083  0.0003  0.0135  0.0264  0.0029  0.0015  0.0091  0.0004 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0209  0.0025  0.0308  0.0008  0.0229  0.0044  0.0203  0.0066  0.0010 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0015  0.0001  0.0088  0.0004  0.0146  0.0168  0.0012  0.0148  0.0130 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0101  0.0344  0.0191  0.0495  0.0433  0.0083  0.0061  0.0037  0.0021 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0022  0.0069  0.0101  0.0028  0.0089  0.0131  0.0020  0.0237  0.0162 </r>
+       </set>
+      </set>
+      <set comment="kpoint 492">
+       <set comment="band 1">
+        <r>  0.0000  0.3521  0.4418  0.1929  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2507  0.0133  0.7239  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3848  0.5324  0.0709  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0820  0.0164  0.0229  0.0108  0.0009  0.0018  0.0001  0.0013  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0274  0.0361  0.0175  0.0234  0.0020  0.0180  0.0004  0.0041  0.0036 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0373  0.0129  0.0501  0.0098  0.0146  0.0000  0.0007  0.0182  0.0011 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.1286  0.0308  0.0001  0.0612  0.0089  0.0026  0.0013  0.0011  0.0003 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0114  0.0020  0.0228  0.0413  0.0141  0.0000  0.0039  0.0327  0.0677 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0003  0.0649  0.0314  0.0062  0.0456  0.0095  0.0031  0.0155  0.0573 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0360  0.0035  0.0121  0.0561  0.0013  0.0324  0.0947  0.0050  0.0019 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0040  0.0472  0.0008  0.0414  0.0093  0.0715  0.0776  0.0136  0.0095 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0482  0.0000  0.0238  0.0012  0.0272  0.0188  0.0005  0.0002  0.0144 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1309  0.0270  0.0192  0.0019  0.0384  0.0022  0.0363  0.0752  0.0004 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0083  0.0063  0.1197  0.0070  0.0012  0.0114  0.0186  0.0028  0.0010 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0062  0.0758  0.0065  0.0050  0.0145  0.0281  0.0097  0.0071  0.0553 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0319  0.0034  0.0039  0.0363  0.0491  0.0280  0.0203  0.0592  0.0585 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.5440  0.0001  0.0004  0.0139  0.0192  0.0241  0.0047  0.0161  0.0088 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0016  0.0009  0.0148  0.0040  0.0370  0.0005  0.0504  0.0091  0.0051 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0001  0.0309  0.0074  0.0075  0.0046  0.0205  0.0013  0.0134  0.0435 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0087  0.0070  0.0093  0.0024  0.0072  0.0000  0.0015  0.0236  0.0082 </r>
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+       <set comment="band 21">
+        <r>  0.0002  0.0283  0.0363  0.0869  0.0021  0.0016  0.0061  0.0050  0.0018 </r>
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+       <set comment="band 22">
+        <r>  0.0211  0.0421  0.0297  0.0265  0.0090  0.0405  0.0069  0.0084  0.0089 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.2334  0.0181  0.0532  0.0011  0.0484  0.0146  0.0003  0.0338  0.0001 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0166  0.0334  0.0004  0.0349  0.0075  0.1016  0.0049  0.0942  0.0033 </r>
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+       <set comment="band 25">
+        <r>  0.0152  0.0050  0.0083  0.0146  0.1047  0.0907  0.0267  0.0142  0.0043 </r>
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+       <set comment="band 26">
+        <r>  0.0143  0.0275  0.0397  0.0005  0.0877  0.0036  0.0116  0.0843  0.0129 </r>
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+       <set comment="band 27">
+        <r>  0.0146  0.0013  0.0094  0.0007  0.0002  0.0003  0.0480  0.0015  0.0565 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0087  0.0000  0.0009  0.0075  0.0016  0.0066  0.0044  0.0021  0.1335 </r>
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+       <set comment="band 29">
+        <r>  0.0179  0.0000  0.0025  0.0016  0.0003  0.0484  0.0051  0.0002  0.0207 </r>
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+       <set comment="band 30">
+        <r>  0.0109  0.0034  0.0006  0.0197  0.0006  0.0055  0.0021  0.0436  0.0032 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0047  0.0027  0.0007  0.0164  0.0014  0.0099  0.1329  0.0000  0.0072 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0199  0.0004  0.0003  0.0116  0.0254  0.0015  0.0040  0.0067  0.0002 </r>
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+       <set comment="band 34">
+        <r>  0.0031  0.0027  0.0000  0.0022  0.0175  0.0107  0.0036  0.0204  0.0168 </r>
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+       <set comment="band 35">
+        <r>  0.0008  0.0173  0.0523  0.0038  0.0007  0.0094  0.0410  0.0004  0.0015 </r>
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+       <set comment="band 36">
+        <r>  0.0260  0.0196  0.0007  0.0658  0.0449  0.0082  0.0001  0.0054  0.0012 </r>
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+       <set comment="band 37">
+        <r>  0.0073  0.0154  0.0199  0.0020  0.0183  0.0107  0.0003  0.0178  0.0078 </r>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 31">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 19">
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+       </set>
+       <set comment="band 21">
+        <r>  0.0417  0.0000  0.0065  0.0164  0.0328  0.0053  0.0274  0.0202  0.0007 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0497  0.0160  0.0285  0.0035  0.0222  0.0396  0.0005  0.0650  0.0147 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0669  0.0340  0.0666  0.0009  0.0185  0.0689  0.0049  0.0158  0.0106 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0127  0.0010  0.0002  0.0052  0.0496  0.0088  0.0244  0.0438  0.0115 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0720  0.0314  0.0020  0.0474  0.0165  0.1432  0.0080  0.0021  0.0001 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0316  0.0427  0.0015  0.0008  0.0405  0.0041  0.0008  0.0586  0.0229 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0016  0.0072  0.0628  0.0021  0.0837  0.0278  0.0077  0.0608  0.0074 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0267  0.0016  0.0018  0.0006  0.0090  0.0008  0.0345  0.0098  0.0598 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0050  0.0001  0.0018  0.0064  0.0061  0.0132  0.0001  0.0021  0.0944 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0028  0.0087  0.0035  0.0001  0.0000  0.0000  0.0421  0.0324  0.0022 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0005  0.0028  0.0005  0.0255  0.0113  0.0131  0.0656  0.0104  0.0002 </r>
+       </set>
+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0002  0.0006  0.0004  0.0000  0.0211  0.0079  0.0255  0.0025  0.0006 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0045  0.0068  0.0138  0.0005  0.0001  0.0274  0.0223  0.0520 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0697  0.0186  0.0038  0.0893  0.0135  0.0005  0.0052  0.0000  0.0074 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0112  0.0016  0.0218  0.0134  0.0010  0.0166  0.1233  0.0039  0.0001 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0020  0.0442  0.0050  0.0013  0.0326  0.0223  0.0034  0.0072  0.0091 </r>
+       </set>
+      </set>
+      <set comment="kpoint 495">
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+       <set comment="band 2">
+        <r>  0.0000  0.0575  0.0013  0.9288  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0086  0.0332  0.0225  0.0394  0.0293  0.0000  0.0179  0.0222  0.0628 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+        <r>  0.0000  0.0000  0.0211  0.0000  0.0000  0.0537  0.0000  0.0317  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0058  0.0034  0.0000  0.0403  0.0269  0.0000  0.0507  0.0000  0.0006 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0002  0.0002  0.0000  0.0311  0.0004  0.0000  0.0397  0.0000  0.0221 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0000  0.0018  0.0000  0.0000  0.0088  0.0000  0.0201  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0000  0.0184  0.0000  0.0000  0.0496  0.0000  0.0850  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0073  0.0205  0.0000  0.0123  0.0515  0.0000  0.0003  0.0000  0.0074 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0008  0.0001  0.0000  0.0021  0.0307  0.0000  0.0287  0.0000  0.0150 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0000  0.0003  0.0000  0.0000  0.0047  0.0000  0.0028  0.0000 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0000  0.0188  0.0000  0.0000  0.0925  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.1103  0.0031  0.0000  0.0642  0.0164  0.0000  0.0033  0.0000  0.0117 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0001  0.0429  0.0001  0.0083  0.0694  0.0000  0.0246  0.0002  0.0090 </r>
+       </set>
+      </set>
+      <set comment="kpoint 498">
+       <set comment="band 1">
+        <r>  0.0000  0.0992  0.0990  0.7897  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.4933  0.4948  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3956  0.3943  0.1982  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1219  0.0001  0.0001  0.0121  0.0000  0.0000  0.0000  0.0000  0.0001 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0000  0.0408  0.0408  0.0000  0.0281  0.0000  0.0098  0.0281  0.0033 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0090  0.0463  0.0463  0.0108  0.0335  0.0003  0.0000  0.0335  0.0001 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0000  0.0107  0.0107  0.0000  0.0082  0.0000  0.0451  0.0082  0.0150 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0990  0.0066  0.0066  0.1633  0.0025  0.0000  0.0003  0.0025  0.0009 </r>
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+       <set comment="band 9">
+        <r>  0.0021  0.0125  0.0125  0.0003  0.0013  0.1599  0.0001  0.0013  0.0003 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0402  0.0581  0.0581  0.0017  0.0103  0.0238  0.0084  0.0103  0.0253 </r>
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+       <set comment="band 11">
+        <r>  0.0000  0.1028  0.1028  0.0000  0.0170  0.0000  0.0003  0.0170  0.0001 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0442  0.0319  0.0319  0.0038  0.0077  0.0036  0.0313  0.0077  0.0938 </r>
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+       <set comment="band 13">
+        <r>  0.0000  0.0170  0.0170  0.0000  0.0451  0.0000  0.0046  0.0451  0.0015 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0161  0.0148  0.0148  0.0037  0.0474  0.0000  0.0001  0.0474  0.0002 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0017  0.0017  0.0000  0.0065  0.0000  0.0490  0.0065  0.0163 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4948  0.0026  0.0026  0.0813  0.0024  0.0000  0.0113  0.0024  0.0339 </r>
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+       <set comment="band 17">
+        <r>  0.0141  0.0000  0.0000  0.1436  0.0004  0.0000  0.0125  0.0004  0.0375 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0000  0.0043  0.0043  0.0000  0.0014  0.0000  0.2247  0.0014  0.0749 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.3801  0.0034  0.0034  0.0021  0.0007  0.0000  0.0177  0.0007  0.0529 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0485  0.0209  0.0209  0.0042  0.0276  0.0025  0.0001  0.0276  0.0002 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0000  0.0236  0.0236  0.0000  0.0281  0.0000  0.0200  0.0281  0.0067 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.1786  0.0036  0.0036  0.0295  0.0003  0.0003  0.0257  0.0003  0.0770 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0013  0.0125  0.0125  0.0000  0.0136  0.2608  0.0000  0.0136  0.0001 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0496  0.0496  0.0000  0.1266  0.0000  0.0008  0.1266  0.0003 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0072  0.0321  0.0321  0.0003  0.1065  0.0675  0.0003  0.1065  0.0008 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0293  0.0077  0.0077  0.0065  0.0079  0.0000  0.0358  0.0079  0.1073 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0028  0.0047  0.0047  0.0031  0.0092  0.0800  0.0016  0.0092  0.0049 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0013  0.0001  0.0001  0.0715  0.0042  0.0093  0.0013  0.0042  0.0040 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0019  0.0019  0.0000  0.0067  0.0000  0.0689  0.0067  0.0230 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0143  0.0143  0.0000  0.0286  0.0000  0.0004  0.0286  0.0001 </r>
+       </set>
+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0033  0.0033  0.0000  0.0258  0.0000  0.0307  0.0258  0.0102 </r>
+       </set>
+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0001  0.0001  0.0000  0.0031  0.0000  0.0044  0.0031  0.0015 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0013  0.0047  0.0047  0.0003  0.0000  0.1074  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 36">
+        <r>  0.1135  0.0014  0.0014  0.0713  0.0033  0.0003  0.0036  0.0033  0.0108 </r>
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+       <set comment="band 37">
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+      </set>
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+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       </set>
+       <set comment="band 35">
+        <r>  0.0028  0.0051  0.0000  0.0000  0.0262  0.0040  0.0060  0.0184  0.0134 </r>
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+       <set comment="band 36">
+        <r>  0.0000  0.0018  0.0322  0.0066  0.0118  0.0172  0.0700  0.0040  0.0002 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0061  0.0042  0.0056  0.0033  0.0177  0.0210  0.0002  0.0181  0.0155 </r>
+       </set>
+      </set>
+      <set comment="kpoint 501">
+       <set comment="band 1">
+        <r>  0.0000  0.3536  0.4859  0.1474  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2695  0.0006  0.7175  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3644  0.5010  0.1227  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0651  0.0195  0.0305  0.0127  0.0015  0.0027  0.0003  0.0021  0.0000 </r>
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+       <set comment="band 5">
+        <r>  0.0340  0.0363  0.0129  0.0271  0.0018  0.0142  0.0001  0.0037  0.0026 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0631  0.0116  0.0425  0.0126  0.0126  0.0000  0.0001  0.0136  0.0008 </r>
+       </set>
+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
+        <r>  0.0130  0.0018  0.0150  0.0471  0.0138  0.0000  0.0080  0.0256  0.0761 </r>
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+       <set comment="band 9">
+        <r>  0.0064  0.0714  0.0361  0.0000  0.0425  0.0152  0.0014  0.0163  0.0622 </r>
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+       <set comment="band 10">
+        <r>  0.0208  0.0001  0.0009  0.0421  0.0077  0.0134  0.1305  0.0144  0.0000 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0129  0.0210  0.0051  0.0547  0.0064  0.0915  0.0739  0.0104  0.0123 </r>
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+       <set comment="band 12">
+        <r>  0.0996  0.0536  0.0115  0.0019  0.0422  0.0037  0.0085  0.0644  0.0010 </r>
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+       <set comment="band 13">
+        <r>  0.0484  0.0006  0.0583  0.0050  0.0290  0.0298  0.0022  0.0004  0.0162 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.0861  0.0220  0.0103  0.0168  0.0298  0.0180  0.0161  0.0484  0.0597 </r>
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+       <set comment="band 17">
+        <r>  0.4078  0.0032  0.0008  0.0442  0.0010  0.0105  0.0032  0.0031  0.0176 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0081  0.0069  0.0018  0.0028  0.0059  0.0027  0.0018  0.0130  0.0317 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0147  0.0175  0.0027  0.0259  0.0738  0.0972  0.0311  0.0037  0.0006 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0254  0.0423  0.0307  0.0014  0.0933  0.0047  0.0002  0.0987  0.0155 </r>
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+       <set comment="band 27">
+        <r>  0.0372  0.0006  0.0158  0.0116  0.0018  0.0099  0.0269  0.0000  0.0307 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0146  0.0031  0.0098  0.0001  0.0000  0.0091  0.0137  0.0145  0.0616 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 4">
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+       </set>
+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
+        <r>  0.0000  0.0000  0.1053  0.0000  0.0000  0.0016  0.0000  0.0664  0.0000 </r>
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       </set>
+       <set comment="band 9">
+        <r>  0.0000  0.0000  0.0590  0.0000  0.0000  0.1274  0.0000  0.0057  0.0000 </r>
+       </set>
+       <set comment="band 10">
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+       </set>
+       <set comment="band 11">
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+       <set comment="band 12">
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+       </set>
+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0000  0.0000  0.0313  0.0000  0.0000  0.0000  0.0000  0.1080  0.0000 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 10">
+        <r>  0.0007  0.0017  0.0264  0.0068  0.0205  0.0008  0.1659  0.0216  0.0007 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0104  0.0278  0.0041  0.0752  0.0004  0.0900  0.0141  0.0266  0.0221 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0990  0.0466  0.0046  0.0101  0.0559  0.0080  0.0000  0.0450  0.0017 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0245  0.0051  0.0552  0.0128  0.0165  0.0448  0.0090  0.0059  0.0175 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0330  0.0181  0.0846  0.0028  0.0140  0.0041  0.0377  0.0325  0.0101 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0346  0.0134  0.0439  0.0000  0.0373  0.0447  0.0204  0.0455  0.0023 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0394  0.0475  0.0017  0.0276  0.0031  0.0006  0.0043  0.0127  0.0805 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.3001  0.0061  0.0019  0.0366  0.0018  0.0026  0.0006  0.0006  0.0088 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1786  0.0149  0.0100  0.0111  0.0402  0.0064  0.0221  0.0020  0.0004 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0034  0.0046  0.0003  0.0059  0.0022  0.0029  0.0005  0.0090  0.0273 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1299  0.0647  0.0210  0.0809  0.0069  0.0099  0.0001  0.0063  0.0003 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0835  0.0015  0.0053  0.0002  0.0755  0.0051  0.0214  0.0027  0.0000 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0033  0.0138  0.0089  0.0037  0.0015  0.0558  0.0007  0.1162  0.0175 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0737  0.0099  0.0909  0.0091  0.0270  0.0934  0.0139  0.0241  0.0020 </r>
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+       <set comment="band 24">
+        <r>  0.0025  0.0351  0.0000  0.0407  0.0059  0.0241  0.0022  0.0399  0.0258 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0034  0.0083  0.0024  0.0097  0.0972  0.0613  0.0450  0.0138  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0009  0.0426  0.0018  0.0219  0.0193  0.0044  0.0024  0.0519  0.0390 </r>
+       </set>
+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0020  0.0000  0.0106  0.0062  0.0036  0.0167  0.0020  0.0000  0.0294 </r>
+       </set>
+       <set comment="band 29">
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+       </set>
+       <set comment="band 30">
+        <r>  0.0006  0.0026  0.0000  0.0003  0.0002  0.0090  0.0020  0.0080  0.0965 </r>
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+       <set comment="band 31">
+        <r>  0.0129  0.0001  0.0049  0.0025  0.0141  0.0053  0.0842  0.0085  0.0010 </r>
+       </set>
+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0135  0.0069  0.0185  0.0047  0.0011  0.0214  0.0093  0.0715 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.1130  0.0364  0.0001  0.0551  0.0129  0.0010  0.0044  0.0008  0.0004 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0013  0.0039  0.0000  0.0000  0.0258  0.0012  0.0001  0.0206  0.0106 </r>
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+       <set comment="band 36">
+        <r>  0.0138  0.0113  0.0063  0.0124  0.0002  0.0045  0.1786  0.0073  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0012  0.0008  0.0002  0.0008  0.0238  0.0342  0.0048  0.0064  0.0102 </r>
+       </set>
+      </set>
+      <set comment="kpoint 508">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 27">
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+       <set comment="band 30">
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+       </set>
+       <set comment="band 16">
+        <r>  0.1691  0.0033  0.0000  0.0975  0.0001  0.0000  0.0147  0.0000  0.0358 </r>
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+       <set comment="band 17">
+        <r>  0.1311  0.0106  0.0000  0.0624  0.0553  0.0000  0.0473  0.0000  0.0001 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0970  0.0453  0.0000  0.0003  0.0169  0.0000  0.0403  0.0000  0.0808 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.2575  0.0004  0.0000  0.0056  0.0004  0.0000  0.1693  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0000  0.0000  0.0096  0.0000  0.0000  0.0362  0.0000  0.1045  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.1327  0.0022  0.0000  0.0533  0.0568  0.0000  0.0621  0.0000  0.0039 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0000  0.0000  0.0995  0.0000  0.0000  0.1038  0.0000  0.0148  0.0000 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0006  0.0362  0.0000  0.0228  0.0009  0.0000  0.0000  0.0000  0.1524 </r>
+       </set>
+       <set comment="band 24">
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+       </set>
+       <set comment="band 25">
+        <r>  0.0000  0.0000  0.0169  0.0000  0.0000  0.1892  0.0000  0.0891  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0007  0.1073  0.0000  0.0022  0.0722  0.0000  0.0081  0.0000  0.0180 </r>
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+       <set comment="band 27">
+        <r>  0.0000  0.0000  0.0535  0.0000  0.0000  0.0022  0.0000  0.0628  0.0000 </r>
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+       <set comment="band 28">
+        <r>  0.0040  0.0002  0.0000  0.0000  0.0001  0.0000  0.0882  0.0000  0.0000 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0025  0.0005  0.0000  0.0360  0.0347  0.0000  0.0205  0.0000  0.0768 </r>
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+       <set comment="band 31">
+        <r>  0.0000  0.0000  0.0152  0.0000  0.0000  0.0946  0.0000  0.0818  0.0000 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 2">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 36">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 37">
+        <r>  0.0499  0.0522  0.0000  0.0018  0.0017  0.0000  0.0033  0.0000  0.0613 </r>
+       </set>
+      </set>
+      <set comment="kpoint 520">
+       <set comment="band 1">
+        <r>  0.0000  0.3784  0.0134  0.5955  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0314  0.9565  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5780  0.0181  0.3920  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.1071  0.0036  0.0001  0.0241  0.0004  0.0000  0.0003  0.0000  0.0005 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0310  0.0620  0.0005  0.0165  0.0252  0.0000  0.0094  0.0001  0.0022 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0122  0.0000  0.0995  0.0078  0.0002  0.0038  0.0022  0.0436  0.0006 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0518  0.0003  0.0153  0.0386  0.0014  0.0003  0.0347  0.0061  0.0075 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0408  0.0837  0.0060  0.0595  0.0155  0.0021  0.0124  0.0001  0.0082 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0189  0.0004  0.0703  0.0018  0.0046  0.0878  0.0000  0.0124  0.0028 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0855  0.0598  0.0072  0.0018  0.0261  0.0076  0.0184  0.0011  0.0252 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0002  0.0347  0.0521  0.0066  0.0254  0.0414  0.0128  0.0216  0.0663 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0069  0.0204  0.0503  0.0071  0.0261  0.0523  0.0194  0.0294  0.0658 </r>
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+       <set comment="band 13">
+        <r>  0.0273  0.0360  0.0005  0.0941  0.0313  0.0005  0.0004  0.0000  0.0032 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.1751  0.0030  0.0046  0.0002  0.0181  0.0010  0.0114  0.0070  0.0020 </r>
+       </set>
+       <set comment="band 15">
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+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0832  0.0019  0.0000  0.0185  0.0605  0.0000  0.0775  0.0000  0.0015 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0883  0.0468  0.0001  0.0016  0.0302  0.0002  0.0226  0.0001  0.0610 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.2420  0.0015  0.0039  0.0113  0.0007  0.0012  0.1532  0.0056  0.0002 </r>
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+       <set comment="band 20">
+        <r>  0.0287  0.0057  0.0059  0.0208  0.0048  0.0560  0.0000  0.0951  0.0000 </r>
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+       <set comment="band 21">
+        <r>  0.0482  0.0211  0.0028  0.0767  0.0489  0.0106  0.0614  0.0159  0.0002 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0244  0.0028  0.0762  0.0006  0.0058  0.0262  0.0037  0.0034  0.0028 </r>
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+       <set comment="band 23">
+        <r>  0.0305  0.0030  0.0046  0.0002  0.0005  0.0618  0.0096  0.0086  0.0820 </r>
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+       <set comment="band 24">
+        <r>  0.0212  0.0112  0.0151  0.0028  0.0171  0.1245  0.0090  0.0327  0.0046 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0416  0.0082  0.0013  0.0330  0.1230  0.0213  0.0020  0.0047  0.0790 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0057  0.0025  0.0358  0.0003  0.0022  0.0010  0.0094  0.0286  0.0002 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0002  0.0013  0.0499  0.0002  0.0000  0.0010  0.0284  0.0373  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0002  0.1255  0.0013  0.0068  0.0264  0.0024  0.0252  0.0011  0.0002 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0050  0.0001  0.0189  0.0002  0.0006  0.0225  0.0224  0.0249  0.0001 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0223  0.0130  0.0231  0.0015  0.0117  0.0246  0.0013  0.0448  0.0035 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0316  0.0009  0.0067  0.0041  0.0085  0.0766  0.0009  0.0452  0.0038 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0199  0.0009  0.0000  0.0201  0.0456  0.0004  0.0378  0.0006  0.0862 </r>
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+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0023  0.0000  0.0373  0.0764  0.0000  0.0005  0.0014  0.0139 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0014  0.0014  0.0000  0.0004  0.0033  0.0125  0.0044  0.0056  0.0007 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0180  0.0031  0.0266  0.0004  0.0002  0.0146  0.0029  0.0557  0.0046 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
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+       <set comment="band 2">
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+       <set comment="band 4">
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+       <set comment="band 7">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+        <r>  0.0000  0.0000  0.1139  0.0000  0.0000  0.0082  0.0000  0.0457  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0758  0.0019  0.0000  0.0498  0.0001  0.0000  0.0343  0.0000  0.0050 </r>
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+       <set comment="band 8">
+        <r>  0.0000  0.0000  0.1007  0.0000  0.0000  0.0773  0.0000  0.0165  0.0000 </r>
+       </set>
+       <set comment="band 9">
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+       <set comment="band 10">
+        <r>  0.1343  0.0160  0.0000  0.0001  0.0386  0.0000  0.0106  0.0000  0.0339 </r>
+       </set>
+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
+        <r>  0.0000  0.0000  0.0844  0.0000  0.0000  0.1216  0.0000  0.0656  0.0000 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0067  0.0457  0.0000  0.0947  0.0408  0.0000  0.0035  0.0000  0.0009 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.2031  0.0158  0.0000  0.0024  0.0030  0.0000  0.0086  0.0000  0.0159 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0000  0.0121  0.0000  0.0000  0.0001  0.0000  0.1307  0.0000 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1836  0.0330  0.0000  0.0641  0.0352  0.0000  0.0070  0.0000  0.0903 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2056  0.0325  0.0000  0.0236  0.0000  0.0000  0.0548  0.0000  0.0190 </r>
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+       <set comment="band 18">
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+       </set>
+       <set comment="band 19">
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+       <set comment="band 20">
+        <r>  0.0000  0.0000  0.0271  0.0000  0.0000  0.0644  0.0000  0.0952  0.0000 </r>
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0000  0.0000  0.0501  0.0000  0.0000  0.1374  0.0000  0.0352  0.0000 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0000  0.0000  0.0921  0.0000  0.0000  0.0049  0.0000  0.0770  0.0000 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0132  0.0017  0.0000  0.0403  0.0001  0.0000  0.0070  0.0000  0.1217 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 36">
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 14">
+        <r>  0.0186  0.0062  0.0122  0.0025  0.0505  0.0004  0.0135  0.0394  0.0033 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1885  0.0013  0.0008  0.0569  0.0042  0.0011  0.0007  0.0358  0.0080 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2051  0.0056  0.0048  0.0624  0.0355  0.0009  0.0014  0.0554  0.0543 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0159  0.0003  0.0000  0.0028  0.0357  0.0000  0.0917  0.0049  0.0135 </r>
+       </set>
+       <set comment="band 18">
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+       </set>
+       <set comment="band 19">
+        <r>  0.1507  0.0000  0.0205  0.0007  0.0006  0.0032  0.1146  0.0265  0.0002 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0672  0.0207  0.0208  0.0672  0.0183  0.0365  0.0007  0.0332  0.0006 </r>
+       </set>
+       <set comment="band 21">
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+       </set>
+       <set comment="band 22">
+        <r>  0.0580  0.0233  0.0002  0.0085  0.0485  0.0095  0.0326  0.0437  0.0001 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0088  0.0003  0.0013  0.0082  0.0032  0.1240  0.0016  0.0101  0.0592 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0032  0.0245  0.0388  0.0020  0.0058  0.0014  0.0859  0.0011  0.0221 </r>
+       </set>
+       <set comment="band 25">
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+       </set>
+       <set comment="band 26">
+        <r>  0.0036  0.0158  0.0069  0.0000  0.0046  0.0014  0.0029  0.0012  0.0006 </r>
+       </set>
+       <set comment="band 27">
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+       </set>
+       <set comment="band 28">
+        <r>  0.0037  0.0655  0.0115  0.0057  0.0105  0.0400  0.0095  0.0022  0.0064 </r>
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+       <set comment="band 29">
+        <r>  0.0042  0.0379  0.0308  0.0001  0.0162  0.0069  0.0151  0.0098  0.0002 </r>
+       </set>
+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 10">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+        <r>  0.0641  0.0221  0.0406  0.0584  0.0014  0.0296  0.0245  0.0270  0.0005 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0028  0.0300  0.0183  0.0745  0.0236  0.0247  0.0380  0.0141  0.0024 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0848  0.0019  0.0083  0.0188  0.0005  0.0123  0.0000  0.0012  0.0380 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0134  0.0173  0.0061  0.0046  0.0230  0.1326  0.0086  0.0510  0.0085 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0099  0.0000  0.0171  0.0041  0.0003  0.0357  0.0606  0.0001  0.0430 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0172  0.0285  0.0108  0.0342  0.1161  0.0233  0.0143  0.0069  0.0511 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0172  0.0007  0.0010  0.0020  0.0053  0.0051  0.0051  0.0075  0.0005 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0075  0.0031  0.1166  0.0001  0.0051  0.0004  0.0028  0.0470  0.0002 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0099  0.0966  0.0003  0.0094  0.0012  0.0048  0.0244  0.0001  0.0124 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0119  0.0007  0.0058  0.0001  0.0019  0.0287  0.0340  0.0087  0.0001 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0226  0.0094  0.0471  0.0001  0.0014  0.0166  0.0004  0.0454  0.0004 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0342  0.0211  0.0039  0.0011  0.0409  0.0091  0.0167  0.0134  0.0141 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0254  0.0023  0.0011  0.0074  0.0510  0.0730  0.0086  0.0270  0.0082 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0010  0.0011  0.0001  0.0356  0.0134  0.0139  0.0003  0.0695 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0409  0.0003  0.0006  0.0153  0.0122  0.0077  0.0243  0.0355  0.0737 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0008  0.0023  0.0184  0.0005  0.0000  0.0088  0.0681  0.0347 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0010  0.0034  0.0026  0.0040  0.0089  0.0113  0.0200  0.0006  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0156  0.0504  0.0229  0.0014  0.0000  0.0006  0.0020  0.0075  0.0177 </r>
+       </set>
+      </set>
+      <set comment="kpoint 530">
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+        <r>  0.0000  0.3022  0.0915  0.5934  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2488  0.7387  0.0003  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4367  0.1576  0.3937  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0986  0.0035  0.0013  0.0313  0.0005  0.0000  0.0004  0.0002  0.0009 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0244  0.0636  0.0066  0.0092  0.0196  0.0003  0.0097  0.0015  0.0033 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0514  0.0014  0.0699  0.0215  0.0011  0.0034  0.0038  0.0238  0.0006 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0226  0.0027  0.0428  0.0130  0.0023  0.0004  0.0408  0.0126  0.0070 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0506  0.0856  0.0211  0.0542  0.0098  0.0009  0.0045  0.0001  0.0102 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0592  0.0083  0.0371  0.0001  0.0137  0.0651  0.0009  0.0146  0.0081 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0317  0.0401  0.0208  0.0197  0.0151  0.0319  0.0265  0.0072  0.0353 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0038  0.0422  0.0400  0.0299  0.0373  0.0108  0.0083  0.0116  0.0700 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0811  0.0004  0.0315  0.0196  0.0055  0.0643  0.0092  0.0370  0.0168 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0506  0.0473  0.0201  0.0370  0.0402  0.0212  0.0068  0.0151  0.0185 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0562  0.0017  0.0122  0.0090  0.0413  0.0019  0.0146  0.0358  0.0036 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1916  0.0050  0.0011  0.0599  0.0001  0.0013  0.0003  0.0425  0.0141 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1578  0.0054  0.0021  0.0324  0.0444  0.0016  0.0000  0.0680  0.0695 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0498  0.0023  0.0001  0.0023  0.0319  0.0000  0.1219  0.0007  0.0215 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1032  0.0289  0.0001  0.0020  0.0491  0.0022  0.0022  0.0020  0.0394 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1382  0.0001  0.0105  0.0007  0.0020  0.0074  0.1004  0.0370  0.0002 </r>
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+       <set comment="band 20">
+        <r>  0.0475  0.0290  0.0381  0.0698  0.0054  0.0300  0.0064  0.0207  0.0011 </r>
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+       <set comment="band 21">
+        <r>  0.0249  0.0163  0.0276  0.0669  0.0280  0.0441  0.0263  0.0229  0.0000 </r>
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+       <set comment="band 22">
+        <r>  0.1096  0.0040  0.0005  0.0185  0.0108  0.0024  0.0102  0.0122  0.0200 </r>
+       </set>
+       <set comment="band 23">
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+       </set>
+       <set comment="band 24">
+        <r>  0.0017  0.0037  0.0174  0.0020  0.0000  0.0100  0.0947  0.0003  0.0295 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0147  0.0075  0.0038  0.0010  0.0025  0.0025  0.0011  0.0012  0.0093 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0246  0.0058  0.1005  0.0001  0.0081  0.0035  0.0006  0.0359  0.0001 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0123  0.0498  0.0005  0.0004  0.0000  0.0143  0.0528  0.0003 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 7">
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+       <set comment="band 11">
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+       <set comment="band 28">
+        <r>  0.0000  0.0000  0.1459  0.0000  0.0000  0.0016  0.0000  0.0826  0.0000 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0664  0.0007  0.0000  0.0031  0.0196  0.0000  0.0183  0.0000  0.0016 </r>
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+       <set comment="band 32">
+        <r>  0.0000  0.0000  0.0041  0.0000  0.0000  0.1520  0.0000  0.0974  0.0000 </r>
+       </set>
+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
+        <r>  0.0015  0.0274  0.0000  0.0050  0.0560  0.0000  0.0211  0.0000  0.0298 </r>
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+       <set comment="band 35">
+        <r>  0.0000  0.0000  0.0256  0.0000  0.0000  0.0024  0.0000  0.0646  0.0000 </r>
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+       <set comment="band 36">
+        <r>  0.0000  0.0000  0.0396  0.0000  0.0000  0.0190  0.0000  0.0324  0.0000 </r>
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+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 533">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+        <r>  0.0000  0.5100  0.0379  0.4402  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0842  0.0091  0.0005  0.0390  0.0016  0.0000  0.0008  0.0001  0.0012 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0570  0.0549  0.0011  0.0129  0.0134  0.0001  0.0058  0.0001  0.0020 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0332  0.0009  0.0873  0.0103  0.0000  0.0076  0.0053  0.0231  0.0003 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0589  0.0021  0.0371  0.0227  0.0000  0.0020  0.0354  0.0084  0.0016 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0095  0.0372  0.0711  0.0123  0.0013  0.0444  0.0065  0.0181  0.0001 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0432  0.0745  0.0050  0.0202  0.0147  0.0113  0.0115  0.0041  0.0310 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0523  0.0243  0.0191  0.0293  0.0183  0.0129  0.0230  0.0065  0.0323 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0956  0.0026  0.0045  0.0557  0.0469  0.0002  0.0116  0.0000  0.0575 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0231  0.0181  0.0428  0.0005  0.0071  0.1095  0.0000  0.0686  0.0067 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0025  0.0402  0.0065  0.0424  0.0738  0.0255  0.0168  0.0126  0.0364 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.2000  0.0034  0.0054  0.0219  0.0037  0.0092  0.0156  0.0263  0.0163 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1267  0.0347  0.0010  0.0185  0.0625  0.0014  0.0064  0.0103  0.0976 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0208  0.0061  0.0000  0.0096  0.0114  0.0017  0.0075  0.1160  0.0230 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2517  0.0310  0.0025  0.0030  0.0094  0.0008  0.0259  0.0289  0.0010 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0358  0.0039  0.0331  0.0233  0.0064  0.0198  0.0260  0.0046  0.0018 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0355  0.0084  0.0089  0.0361  0.0680  0.0097  0.0130  0.0246  0.0014 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0816  0.0157  0.0220  0.0524  0.0141  0.0001  0.1848  0.0022  0.0010 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0539  0.0014  0.0176  0.0147  0.0003  0.0288  0.0106  0.0004  0.0301 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0003  0.0403  0.0006  0.0358  0.0000  0.0656  0.0037  0.0044  0.0070 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0415  0.0061  0.0086  0.0472  0.0054  0.0812  0.0067  0.0216  0.0292 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0109  0.0229  0.0031  0.0007  0.0217  0.0023  0.0465  0.0276  0.0221 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0001  0.0256  0.0032  0.0006  0.0157  0.0113  0.0074  0.0042  0.0124 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0315  0.0310  0.0074  0.0371  0.0998  0.0186  0.0249  0.0228  0.0068 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0136  0.0045  0.1274  0.0000  0.0036  0.0110  0.0003  0.0236  0.0006 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0049  0.0000  0.0289  0.0003  0.0026  0.0192  0.0332  0.0168  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0536  0.0058  0.0005  0.0011  0.0192  0.0001  0.0299  0.0001  0.0167 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0442  0.0044  0.0239  0.0105  0.0145  0.0075  0.0029  0.0249 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0240  0.0314  0.0399  0.0032  0.0245  0.0274  0.0018  0.0406  0.0059 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0604  0.0046  0.0008  0.0022  0.0161  0.0799  0.0017  0.0343  0.0074 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0162  0.0066  0.0002  0.0024  0.0029  0.0044  0.0046  0.0658  0.0981 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0250  0.0047  0.0012  0.0057  0.0320  0.0250  0.0595  0.0001  0.0018 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0071  0.0024  0.0009  0.0007  0.0188  0.0000  0.0085  0.0351  0.1470 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0002  0.0107  0.0068  0.0009  0.0110  0.0182  0.0098  0.0036  0.0014 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0046  0.0076  0.0277  0.0011  0.0016  0.0000  0.0102  0.0154  0.0004 </r>
+       </set>
+      </set>
+      <set comment="kpoint 540">
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+        <r>  0.0000  0.3867  0.0372  0.5630  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
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+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4669  0.1013  0.4199  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
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+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 10">
+        <r>  0.0051  0.0002  0.0002  0.0893  0.0037  0.0202  0.0295  0.0037  0.0886 </r>
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       </set>
+       <set comment="band 16">
+        <r>  0.0551  0.0012  0.0012  0.0017  0.0824  0.0062  0.0145  0.0824  0.0435 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0000  0.0007  0.0007  0.0000  0.0610  0.0000  0.0006  0.0610  0.0002 </r>
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+       <set comment="band 20">
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+       </set>
+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.1076  0.0011  0.0011  0.1247  0.0001  0.0011  0.0051  0.0001  0.0152 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0000  0.0003  0.0003  0.0000  0.0040  0.0000  0.0575  0.0040  0.0192 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
+        <r>  0.0000  0.0039  0.0039  0.0000  0.0042  0.0000  0.0866  0.0042  0.0289 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+        <r>  0.0881  0.0000  0.0034  0.0199  0.0006  0.0014  0.0008  0.1292  0.0000 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1715  0.0434  0.0154  0.0011  0.0103  0.0006  0.0184  0.0140  0.0051 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0984  0.0008  0.0395  0.0007  0.0031  0.0136  0.0058  0.0006  0.0029 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0000  0.0264  0.0028  0.1119  0.0269  0.0055  0.0061  0.0201  0.0026 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0549  0.0019  0.0207  0.0165  0.0377  0.0014  0.2429  0.0013  0.0005 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0668  0.0141  0.0154  0.0022  0.0056  0.0373  0.0015  0.0024  0.0453 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0174  0.0085  0.0007  0.0082  0.0073  0.0806  0.0031  0.0053  0.0045 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0059  0.0331  0.0089  0.0646  0.0114  0.0374  0.0084  0.0080  0.0305 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0234  0.0150  0.0016  0.0066  0.0215  0.0001  0.0268  0.0356  0.0050 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0044  0.0392  0.0016  0.0006  0.0154  0.0206  0.0029  0.0073  0.0103 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0291  0.0320  0.0040  0.0361  0.0983  0.0193  0.0328  0.0293  0.0029 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0199  0.0026  0.1176  0.0001  0.0006  0.0166  0.0002  0.0111  0.0001 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0012  0.0009  0.0455  0.0066  0.0164  0.0056  0.0448  0.0131  0.0022 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0397  0.0017  0.0047  0.0079  0.0129  0.0082  0.0012  0.0069  0.0091 </r>
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+       <set comment="band 30">
+        <r>  0.0437  0.0525  0.0013  0.0222  0.0112  0.0034  0.0184  0.0002  0.0359 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0046  0.0060  0.0003  0.0073  0.0029  0.0046  0.0032  0.0752  0.0672 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0000  0.0000  0.0000  0.0041  0.0553  0.0020  0.0017  0.0200  0.1074 </r>
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+       <set comment="band 36">
+        <r>  0.0014  0.0011  0.0087  0.0000  0.0019  0.0042  0.0083  0.0263  0.0000 </r>
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+       <set comment="band 37">
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+      </set>
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 22">
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+       <set comment="band 25">
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+        <r>  0.0285  0.0493  0.0092  0.0879  0.0009  0.0008  0.0013  0.0104  0.0147 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0374  0.0227  0.0297  0.0702  0.0203  0.0159  0.0024  0.0109  0.0046 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0010  0.0022  0.0025  0.0002  0.0043  0.0008  0.0485  0.0049  0.0097 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0092  0.0074  0.0001  0.0082  0.0416  0.0992  0.0069  0.0190  0.0643 </r>
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+       <set comment="band 26">
+        <r>  0.0554  0.0191  0.0294  0.0158  0.0290  0.0021  0.0119  0.0514  0.0015 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0142  0.0052  0.0117  0.0000  0.0116  0.0007  0.0957  0.0026  0.0174 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0343  0.0284  0.0232  0.0044  0.0039  0.0236  0.0072  0.0000  0.0029 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0022  0.0482  0.0742  0.0006  0.0003  0.0038  0.0094  0.0009  0.0056 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0005  0.0184  0.0001  0.0058  0.0242  0.0000  0.0164  0.0006  0.0000 </r>
+       </set>
+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
+        <r>  0.0281  0.0222  0.0069  0.0032  0.0011  0.0059  0.0024  0.0230  0.0034 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0216  0.0177  0.0248  0.0005  0.0688  0.0001  0.0238  0.0098  0.0062 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0460  0.0049  0.0000  0.0052  0.0121  0.0895  0.0004  0.0502  0.0060 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0337  0.0058  0.0031  0.0001  0.0014  0.0283  0.0594  0.0005  0.1833 </r>
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+       <set comment="band 36">
+        <r>  0.0000  0.0004  0.0000  0.0001  0.0277  0.0004  0.0312  0.0230  0.0134 </r>
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+       <set comment="band 37">
+        <r>  0.0054  0.0334  0.0311  0.0012  0.0190  0.0000  0.0000  0.0270  0.0002 </r>
+       </set>
+      </set>
+      <set comment="kpoint 549">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       </set>
+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.0050  0.0430  0.0000  0.0041  0.0380  0.0000  0.0155  0.0000  0.1016 </r>
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+       <set comment="band 14">
+        <r>  0.0000  0.0000  0.0029  0.0000  0.0000  0.2046  0.0000  0.1858  0.0000 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.0000  0.0000  0.0701  0.0000  0.0000  0.0051  0.0000  0.0495  0.0000 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 31">
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+       <set comment="band 35">
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0216  0.0065  0.0089  0.0126  0.0002  0.0494  0.0369  0.0265  0.0177 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0000  0.0016  0.0003  0.0075  0.0037  0.0062  0.0046  0.0856  0.0266 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0001  0.0024  0.0040  0.0007  0.0066  0.0097  0.0010  0.0239  0.0018 </r>
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+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 552">
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+       <set comment="band 2">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 18">
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+       <set comment="band 19">
+        <r>  0.0457  0.0070  0.0070  0.0655  0.0054  0.0114  0.0052  0.0330  0.0010 </r>
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+       <set comment="band 20">
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+       <set comment="band 27">
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+       <set comment="band 34">
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+       </set>
+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0013  0.0002  0.0007  0.0404  0.0015  0.0322  0.0312  0.0142 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 555">
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+       </set>
+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       </set>
+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+        <r>  0.0476  0.0197  0.0009  0.0546  0.0022  0.0002  0.0011  0.0003  0.0025 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0907  0.0425  0.0024  0.0037  0.0093  0.0002  0.0044  0.0001  0.0013 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0498  0.0036  0.0776  0.0072  0.0000  0.0097  0.0066  0.0134  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0527  0.0055  0.0523  0.0107  0.0000  0.0043  0.0380  0.0066  0.0001 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0219  0.0289  0.0630  0.0202  0.0046  0.0319  0.0061  0.0251  0.0000 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0227  0.0737  0.0011  0.0019  0.0064  0.0060  0.0087  0.0021  0.0652 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0096  0.0268  0.0076  0.1022  0.0019  0.0107  0.0321  0.0120  0.0348 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.1608  0.0019  0.0274  0.0018  0.0669  0.0071  0.0003  0.0050  0.0023 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0129  0.0203  0.0099  0.0017  0.0088  0.1351  0.0000  0.1098  0.0174 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0116  0.0257  0.0011  0.0475  0.1363  0.0339  0.0230  0.0250  0.0201 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0517  0.0081  0.0107  0.0000  0.0339  0.0030  0.0001  0.0001  0.1335 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2369  0.0088  0.0042  0.0109  0.0039  0.0054  0.0449  0.0482  0.0175 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1767  0.0154  0.0340  0.0284  0.0117  0.0067  0.0011  0.0171  0.0000 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1296  0.0457  0.0003  0.0074  0.0062  0.0076  0.0037  0.0395  0.0055 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0046  0.0156  0.0244  0.0666  0.0019  0.0116  0.0058  0.0068  0.0001 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1035  0.0179  0.0110  0.0007  0.0005  0.0177  0.0018  0.0083  0.0029 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0654  0.0228  0.0042  0.0152  0.0185  0.0237  0.1173  0.0177  0.0105 </r>
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+       <set comment="band 21">
+        <r>  0.0065  0.0194  0.0424  0.0314  0.0112  0.0080  0.1109  0.0489  0.0305 </r>
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+       <set comment="band 22">
+        <r>  0.0182  0.0094  0.0054  0.0145  0.0089  0.0808  0.0280  0.0014  0.0446 </r>
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+       <set comment="band 23">
+        <r>  0.0044  0.0001  0.0003  0.0017  0.0002  0.0083  0.0042  0.0061  0.0004 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0031  0.0025  0.0001  0.0563  0.1057  0.0127  0.0133  0.0183  0.0009 </r>
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+       <set comment="band 25">
+        <r>  0.0238  0.0725  0.0119  0.0002  0.0003  0.0006  0.0020  0.0026  0.0118 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0205  0.0262  0.0028  0.0287  0.0739  0.0389  0.0379  0.0483  0.0003 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0176  0.0157  0.0005  0.0348  0.0122  0.0011  0.0068  0.0001  0.0102 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0363  0.0031  0.1292  0.0012  0.0030  0.0006  0.0398  0.0009  0.0007 </r>
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+       <set comment="band 29">
+        <r>  0.0053  0.0020  0.0004  0.0041  0.0001  0.0211  0.0013  0.0133  0.0042 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0227  0.0111  0.0788  0.0025  0.0084  0.0406  0.0008  0.0412  0.0001 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0996  0.0099  0.0005  0.0044  0.0053  0.0179  0.0428  0.0027  0.0081 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0001  0.0146  0.0008  0.0168  0.0001  0.0035  0.0014  0.0271  0.0444 </r>
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+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
+        <r>  0.0023  0.0084  0.0003  0.0175  0.0040  0.0576  0.0480  0.0165  0.1115 </r>
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+       <set comment="band 35">
+        <r>  0.0060  0.0015  0.0009  0.0077  0.0753  0.0136  0.0169  0.0120  0.0258 </r>
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+       <set comment="band 36">
+        <r>  0.0000  0.0010  0.0011  0.0000  0.0005  0.0169  0.0007  0.0338  0.0172 </r>
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+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 559">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0431  0.0619  0.0001  0.0011  0.0103  0.0080  0.0045  0.0023  0.0602 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 29">
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+       <set comment="band 36">
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+       <set comment="band 10">
+        <r>  0.0639  0.0049  0.0014  0.0989  0.0117  0.0078  0.0180  0.0115  0.0464 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0296  0.0400  0.0587  0.0015  0.0632  0.0159  0.0113  0.0336  0.0005 </r>
+       </set>
+       <set comment="band 12">
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+       </set>
+       <set comment="band 13">
+        <r>  0.0933  0.0021  0.0002  0.0242  0.0990  0.0696  0.0029  0.0841  0.0068 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.1002  0.0119  0.0108  0.0070  0.0005  0.0039  0.0392  0.0014  0.1030 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0014  0.0051  0.0086  0.0008  0.0778  0.0009  0.0388  0.0782  0.0341 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3083  0.0082  0.0081  0.0725  0.0002  0.0051  0.0001  0.0091  0.0001 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0231  0.0294  0.0002  0.0015  0.0027  0.0015  0.0737  0.0005  0.0469 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1604  0.0212  0.0316  0.0188  0.0015  0.0123  0.0552  0.0051  0.0036 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0861  0.0001  0.0045  0.0036  0.0275  0.0000  0.0087  0.0201  0.0007 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0017  0.0000  0.0799  0.0146  0.0297  0.0711  0.0280  0.0136  0.0023 </r>
+       </set>
+       <set comment="band 21">
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+       </set>
+       <set comment="band 22">
+        <r>  0.0001  0.0014  0.0006  0.0021  0.0006  0.0046  0.0249  0.0025  0.0097 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0030  0.0039  0.0138  0.1525  0.0312  0.0008  0.0160  0.0085  0.0264 </r>
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+       <set comment="band 24">
+        <r>  0.0020  0.0247  0.0194  0.0006  0.0054  0.0017  0.0033  0.0003  0.0016 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       </set>
+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0001  0.0002  0.0001  0.0002  0.0563  0.0001  0.0272  0.0498  0.0075 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
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+      <set comment="kpoint 562">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 15">
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+       </set>
+       <set comment="band 16">
+        <r>  0.3879  0.0029  0.0115  0.0320  0.0129  0.0086  0.0013  0.0104  0.0018 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0468  0.0455  0.0033  0.0080  0.0001  0.0151  0.0079  0.0343  0.0038 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0233  0.0102  0.0025  0.0576  0.0000  0.0265  0.0470  0.0000  0.0003 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0636  0.0395  0.0275  0.0071  0.0004  0.0175  0.0019  0.0008  0.0085 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0198  0.0108  0.0824  0.0171  0.0338  0.0006  0.1286  0.0001  0.0011 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0428  0.0409  0.0020  0.0002  0.0009  0.0430  0.0020  0.1049  0.0148 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0017  0.0017  0.0000  0.0043  0.0001  0.0407  0.0077  0.0022  0.0105 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0026  0.0003  0.0133  0.0906  0.0295  0.0098  0.0095  0.0033  0.0447 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0109  0.0089  0.0035  0.0092  0.0806  0.0144  0.0204  0.0007  0.0178 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0002  0.0561  0.0186  0.0004  0.0004  0.0217  0.0138  0.0021  0.0220 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0312  0.0181  0.0327  0.0271  0.0538  0.0397  0.0167  0.0546  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0001  0.0169  0.0052  0.0220  0.0193  0.0009  0.0349  0.0017  0.0135 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0735  0.0055  0.0077  0.0065  0.0002  0.0039  0.0600  0.0048  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0020  0.0090  0.0295  0.0001  0.0007  0.0435  0.0001  0.0070  0.0082 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0228  0.0012  0.0348  0.0007  0.0001  0.0012  0.0002  0.0262  0.0028 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0008  0.0540  0.0263  0.0003  0.0031  0.0010  0.0250  0.0046 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0704  0.0440  0.0305  0.0014  0.0084  0.0040  0.0565  0.0009  0.0110 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0385  0.0484  0.0023  0.0258  0.0092  0.0013  0.0043  0.0211  0.1535 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0061  0.0002  0.0004  0.0220  0.0423  0.0508  0.0169  0.0272  0.0567 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0013  0.0026  0.0034  0.0005  0.0188  0.0592  0.0274  0.0249  0.0049 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0017  0.0006  0.0010  0.0005  0.0368  0.0000  0.0110  0.0291  0.0026 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0009  0.0007  0.0000  0.0001  0.0211  0.0014  0.0377  0.0414 </r>
+       </set>
+      </set>
+      <set comment="kpoint 565">
+       <set comment="band 1">
+        <r>  0.0000  0.3515  0.0570  0.5784  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2844  0.6782  0.0247  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3515  0.2523  0.3842  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0498  0.0110  0.0047  0.0573  0.0019  0.0004  0.0012  0.0013  0.0035 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0428  0.0570  0.0161  0.0018  0.0081  0.0007  0.0057  0.0009  0.0028 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.1082  0.0000  0.0496  0.0083  0.0003  0.0060  0.0039  0.0081  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0131  0.0003  0.0768  0.0057  0.0016  0.0005  0.0528  0.0035  0.0019 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0165  0.0652  0.0338  0.0303  0.0059  0.0212  0.0079  0.0173  0.0011 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0610  0.0402  0.0015  0.0003  0.0104  0.0138  0.0000  0.0037  0.0587 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0912  0.0128  0.0021  0.0939  0.0162  0.0089  0.0160  0.0138  0.0291 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0468  0.0247  0.0534  0.0050  0.0604  0.0240  0.0119  0.0276  0.0001 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0520  0.0312  0.0070  0.0110  0.0065  0.0933  0.0001  0.0558  0.0148 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1322  0.0000  0.0055  0.0207  0.0835  0.0339  0.0001  0.0604  0.0008 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0292  0.0098  0.0064  0.0135  0.0240  0.0345  0.0425  0.0054  0.1129 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0138  0.0085  0.0039  0.0031  0.0746  0.0033  0.0544  0.0814  0.0542 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.4291  0.0024  0.0047  0.0463  0.0039  0.0078  0.0006  0.0074  0.0010 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0262  0.0387  0.0035  0.0050  0.0009  0.0084  0.0269  0.0144  0.0268 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0686  0.0145  0.0144  0.0328  0.0026  0.0205  0.0789  0.0035  0.0012 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0507  0.0245  0.0283  0.0024  0.0012  0.0296  0.0001  0.0029  0.0063 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0034  0.0060  0.0832  0.0384  0.0415  0.0220  0.0490  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0307  0.0700  0.0047  0.0046  0.0115  0.0360  0.0045  0.0888  0.0162 </r>
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+       <set comment="band 22">
+        <r>  0.0001  0.0029  0.0000  0.0014  0.0000  0.0140  0.0128  0.0018  0.0054 </r>
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+       <set comment="band 23">
+        <r>  0.0015  0.0009  0.0174  0.1085  0.0502  0.0002  0.0153  0.0177  0.0318 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0106  0.0012  0.0031  0.0001  0.0330  0.0148  0.0139  0.0027  0.0217 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0464  0.0202  0.0411  0.0272  0.0473  0.0292  0.0065  0.0531  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0198  0.0270  0.0007  0.0000  0.0133  0.0037  0.1045  0.0113  0.0114 </r>
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+       <set comment="band 28">
+        <r>  0.0234  0.0002  0.0037  0.0164  0.0125  0.0001  0.0010  0.0000  0.0042 </r>
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+       <set comment="band 29">
+        <r>  0.0196  0.0090  0.0112  0.0073  0.0006  0.0168  0.0009  0.0096  0.0038 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0330  0.0039  0.0769  0.0270  0.0006  0.0071  0.0022  0.0219  0.0052 </r>
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+       <set comment="band 31">
+        <r>  0.0249  0.0326  0.0218  0.0000  0.0032  0.0017  0.0204  0.0019  0.0145 </r>
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+       <set comment="band 32">
+        <r>  0.0052  0.0393  0.0291  0.0012  0.0028  0.0124  0.0384  0.0176  0.0034 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0006  0.0000  0.0010  0.0001  0.0404  0.0002  0.0104  0.0364  0.0000 </r>
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+       <set comment="band 37">
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+       <set comment="band 8">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 17">
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+       <set comment="band 22">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0000  0.0097  0.0000  0.0097  0.0000  0.0001  0.0000  0.0001  0.0007 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 29">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
+        <r>  0.0000  0.0001  0.0001  0.0003  0.0031  0.0288  0.0033  0.0386  0.0535 </r>
+       </set>
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+       <set comment="band 17">
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+        <r>  0.0625  0.0037  0.0037  0.0007  0.0102  0.0068  0.0002  0.0102  0.0006 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0005  0.0023  0.0023  0.0001  0.0194  0.0217  0.0061  0.0194  0.0183 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0016  0.0319  0.0319  0.0458  0.0202  0.0190  0.0009  0.0202  0.0028 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0117  0.0117  0.0000  0.0254  0.0000  0.0185  0.0254  0.0062 </r>
+       </set>
+      </set>
+      <set comment="kpoint 574">
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+        <r>  0.0000  0.3733  0.3733  0.2404  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1203  0.1203  0.7473  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.4940  0.4940  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0893  0.0166  0.0166  0.0111  0.0009  0.0013  0.0000  0.0009  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0187  0.0256  0.0256  0.0262  0.0037  0.0217  0.0011  0.0037  0.0033 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0000  0.0373  0.0373  0.0000  0.0205  0.0000  0.0024  0.0205  0.0008 </r>
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+       <set comment="band 7">
+        <r>  0.1625  0.0152  0.0152  0.0663  0.0014  0.0010  0.0002  0.0014  0.0007 </r>
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+       <set comment="band 8">
+        <r>  0.0000  0.0362  0.0362  0.0000  0.0561  0.0000  0.0060  0.0561  0.0020 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0078  0.0060  0.0060  0.0534  0.0038  0.0035  0.0347  0.0038  0.1041 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0000  0.0580  0.0580  0.0000  0.0004  0.0000  0.1131  0.0004  0.0377 </r>
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+       <set comment="band 11">
+        <r>  0.0229  0.0105  0.0105  0.0961  0.0105  0.1117  0.0000  0.0105  0.0000 </r>
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+       <set comment="band 12">
+        <r>  0.0000  0.0002  0.0002  0.0000  0.0058  0.0000  0.0154  0.0058  0.0051 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0000  0.0675  0.0675  0.0000  0.0008  0.0000  0.0666  0.0008  0.0222 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.0023  0.0006  0.0006  0.0556  0.0440  0.0243  0.0191  0.0440  0.0572 </r>
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+       <set comment="band 17">
+        <r>  0.5843  0.0011  0.0011  0.0012  0.0307  0.0311  0.0012  0.0307  0.0035 </r>
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+       <set comment="band 18">
+        <r>  0.0000  0.0025  0.0025  0.0000  0.0371  0.0000  0.0344  0.0371  0.0115 </r>
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+       <set comment="band 19">
+        <r>  0.0043  0.0024  0.0024  0.0137  0.0110  0.0582  0.0094  0.0110  0.0282 </r>
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+       <set comment="band 20">
+        <r>  0.0000  0.0111  0.0111  0.0000  0.0007  0.0000  0.0163  0.0007  0.0054 </r>
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0022  0.0279  0.0279  0.0814  0.0039  0.0007  0.0068  0.0039  0.0205 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0170  0.0177  0.0177  0.0452  0.0332  0.2132  0.0000  0.0332  0.0001 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0000  0.0247  0.0247  0.0000  0.0437  0.0000  0.0427  0.0437  0.0142 </r>
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+       <set comment="band 27">
+        <r>  0.0036  0.0020  0.0020  0.0006  0.0000  0.0020  0.0496  0.0000  0.1488 </r>
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+       <set comment="band 28">
+        <r>  0.0000  0.0008  0.0008  0.0000  0.0023  0.0000  0.0352  0.0023  0.0117 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0000  0.0001  0.0001  0.0000  0.0318  0.0000  0.0012  0.0318  0.0004 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 10">
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+        <r>  0.0000  0.4940  0.4940  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
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+        <r>  0.0630  0.0272  0.0272  0.0098  0.0016  0.0030  0.0001  0.0016  0.0002 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0585  0.0237  0.0237  0.0184  0.0018  0.0130  0.0006  0.0018  0.0017 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0000  0.0381  0.0381  0.0000  0.0206  0.0000  0.0004  0.0206  0.0001 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.1622  0.0020  0.0020  0.0794  0.0003  0.0042  0.0005  0.0003  0.0016 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0000  0.0391  0.0391  0.0000  0.0510  0.0000  0.0006  0.0510  0.0002 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0274  0.0014  0.0014  0.0849  0.0006  0.0005  0.0338  0.0006  0.1013 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0000  0.0205  0.0205  0.0000  0.0004  0.0000  0.1599  0.0004  0.0533 </r>
+       </set>
+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
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+       </set>
+       <set comment="band 13">
+        <r>  0.0578  0.0026  0.0026  0.0063  0.0409  0.0325  0.0059  0.0409  0.0177 </r>
+       </set>
+       <set comment="band 14">
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+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0453  0.0453  0.0000  0.0016  0.0000  0.0006  0.0016  0.0002 </r>
+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.3500  0.0000  0.0000  0.0514  0.0001  0.0073  0.0146  0.0001  0.0439 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0000  0.0189  0.0189  0.0000  0.0519  0.0000  0.0000  0.0519  0.0000 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 34">
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+       <set comment="band 37">
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+        <r>  0.0032  0.0040  0.0113  0.0000  0.0206  0.0000  0.0390  0.0061  0.0070 </r>
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+       <set comment="band 19">
+        <r>  0.0061  0.0091  0.0049  0.0011  0.0065  0.0069  0.0054  0.0121  0.0384 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0099  0.0564  0.0162  0.0587  0.0219  0.0000  0.0047  0.0050  0.0032 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0289  0.0229  0.0531  0.0566  0.0100  0.0016  0.0131  0.0235  0.0005 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0208  0.0041  0.0022  0.0009  0.0088  0.0564  0.0035  0.0194  0.0164 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.2229  0.0280  0.0480  0.0002  0.0448  0.0261  0.0006  0.0382  0.0005 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0130  0.0320  0.0008  0.0400  0.0061  0.1061  0.0044  0.1009  0.0073 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0122  0.0010  0.0174  0.0210  0.1193  0.0837  0.0232  0.0198  0.0017 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0029  0.0402  0.0413  0.0002  0.0688  0.0005  0.0117  0.0701  0.0091 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0105  0.0002  0.0127  0.0047  0.0000  0.0007  0.0513  0.0006  0.0334 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0007  0.0054  0.0006  0.0001  0.0010  0.0039  0.0039  0.0005  0.1345 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0241  0.0002  0.0025  0.0030  0.0000  0.0317  0.0056  0.0005  0.0006 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0200  0.0055  0.0009  0.0047  0.0002  0.0029  0.0228  0.0311  0.0201 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0143  0.0004  0.0043  0.0123  0.0186  0.0054  0.0797  0.0017  0.0014 </r>
+       </set>
+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0021  0.0073  0.0009  0.0008  0.0157  0.0007  0.0708  0.0164  0.0234 </r>
+       </set>
+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0022  0.0021  0.0007  0.0005  0.0269  0.0054  0.0072  0.0240  0.0182 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0052  0.0024  0.0196  0.0065  0.0087  0.0303  0.0149  0.0047  0.0006 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0024  0.0266  0.0256  0.0007  0.0304  0.0040  0.0030  0.0251  0.0009 </r>
+       </set>
+      </set>
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0143  0.0286  0.0444  0.0037  0.0168  0.0000  0.0003  0.0181  0.0005 </r>
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+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0042  0.0401  0.0172  0.0291  0.0392  0.0004  0.0185  0.0215  0.0634 </r>
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+       <set comment="band 10">
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+       </set>
+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0015  0.0131  0.0387  0.0002  0.0097  0.0019  0.0230  0.0123  0.0149 </r>
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+       <set comment="band 13">
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+        <r>  0.0026  0.0023  0.0728  0.0115  0.0041  0.0275  0.0002  0.0013  0.0102 </r>
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+        <r>  0.0047  0.0106  0.0000  0.0296  0.0009  0.0162  0.0149  0.0005  0.0846 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0029  0.0099  0.0001  0.0006  0.0087  0.0031  0.0887  0.0159  0.0267 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.1034  0.0367  0.0111  0.0549  0.0079  0.0000  0.0031  0.0003  0.0004 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0016  0.0008  0.0102  0.0008  0.0353  0.0028  0.0413  0.0291  0.0077 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0004  0.0015  0.0174  0.0034  0.0033  0.0274  0.0222  0.0004  0.0045 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0038  0.0116  0.0076  0.0017  0.0312  0.0168  0.0020  0.0211  0.0065 </r>
+       </set>
+      </set>
+      <set comment="kpoint 590">
+       <set comment="band 1">
+        <r>  0.0000  0.3707  0.4728  0.1435  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.2293  0.0030  0.7553  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3874  0.5117  0.0888  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0561  0.0229  0.0307  0.0148  0.0022  0.0031  0.0002  0.0026  0.0000 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0342  0.0311  0.0135  0.0319  0.0020  0.0139  0.0001  0.0037  0.0017 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0445  0.0197  0.0450  0.0062  0.0140  0.0000  0.0001  0.0136  0.0004 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.1570  0.0205  0.0022  0.0470  0.0046  0.0037  0.0005  0.0022  0.0002 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0100  0.0029  0.0156  0.0457  0.0160  0.0001  0.0124  0.0255  0.0899 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0010  0.0616  0.0359  0.0025  0.0523  0.0080  0.0005  0.0270  0.0678 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0129  0.0038  0.0002  0.0275  0.0015  0.0123  0.1663  0.0085  0.0074 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0170  0.0141  0.0028  0.0675  0.0066  0.1130  0.0517  0.0140  0.0086 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0513  0.0583  0.0170  0.0019  0.0225  0.0013  0.0075  0.0718  0.0001 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0806  0.0027  0.0428  0.0112  0.0563  0.0303  0.0007  0.0056  0.0197 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0193  0.0202  0.0891  0.0046  0.0032  0.0104  0.0145  0.0108  0.0069 </r>
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+       <set comment="band 15">
+        <r>  0.0002  0.0525  0.0400  0.0021  0.0196  0.0216  0.0048  0.0160  0.0106 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0721  0.0248  0.0133  0.0233  0.0253  0.0132  0.0159  0.0382  0.0556 </r>
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+       <set comment="band 17">
+        <r>  0.3687  0.0023  0.0050  0.0447  0.0000  0.0094  0.0003  0.0038  0.0141 </r>
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+       <set comment="band 18">
+        <r>  0.0973  0.0163  0.0089  0.0069  0.0257  0.0042  0.0249  0.0000  0.0020 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0117  0.0034  0.0011  0.0075  0.0070  0.0014  0.0027  0.0112  0.0243 </r>
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+       <set comment="band 20">
+        <r>  0.1601  0.0509  0.0278  0.0833  0.0060  0.0115  0.0002  0.0053  0.0008 </r>
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+       <set comment="band 21">
+        <r>  0.0354  0.0040  0.0012  0.0001  0.0729  0.0039  0.0248  0.0077  0.0006 </r>
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+       <set comment="band 22">
+        <r>  0.0211  0.0132  0.0189  0.0004  0.0110  0.0362  0.0001  0.0998  0.0181 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0927  0.0218  0.0632  0.0058  0.0259  0.1020  0.0075  0.0192  0.0061 </r>
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+       <set comment="band 24">
+        <r>  0.0056  0.0233  0.0001  0.0280  0.0247  0.0273  0.0101  0.0721  0.0199 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0173  0.0129  0.0087  0.0402  0.0743  0.1036  0.0270  0.0028  0.0004 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0097  0.0576  0.0348  0.0009  0.0734  0.0007  0.0003  0.0855  0.0118 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0001  0.0009  0.0326  0.0001  0.0067  0.0263  0.0217  0.0000  0.0474 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0328  0.0012  0.0043  0.0216  0.0000  0.0000  0.0109  0.0000  0.0010 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0143  0.0002  0.0073  0.0026  0.0000  0.0044  0.0103  0.0047  0.0760 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0137  0.0025  0.0013  0.0008  0.0007  0.0228  0.0175  0.0164 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0160  0.0019  0.0100  0.0010  0.0182  0.0025  0.0468  0.0061  0.0012 </r>
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+       <set comment="band 32">
+        <r>  0.0056  0.0053  0.0008  0.0294  0.0006  0.0197  0.0267  0.0001  0.0830 </r>
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+       <set comment="band 33">
+        <r>  0.0001  0.0062  0.0019  0.0034  0.0078  0.0026  0.0884  0.0136  0.0563 </r>
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+       <set comment="band 34">
+        <r>  0.1333  0.0229  0.0030  0.0590  0.0054  0.0002  0.0018  0.0000  0.0015 </r>
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+       <set comment="band 35">
+        <r>  0.0004  0.0018  0.0000  0.0000  0.0219  0.0034  0.0003  0.0216  0.0124 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0033  0.0027  0.0200  0.0099  0.0000  0.0189  0.1205  0.0125  0.0003 </r>
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+       <set comment="band 37">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 17">
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+       <set comment="band 24">
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+       <set comment="band 36">
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+       <set comment="band 8">
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+       <set comment="band 11">
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+       <set comment="band 9">
+        <r>  0.0132  0.0642  0.0340  0.0086  0.0490  0.0219  0.0212  0.0186  0.0436 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0002  0.0010  0.0201  0.0040  0.0171  0.0012  0.1875  0.0215  0.0000 </r>
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+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
+        <r>  0.0709  0.0489  0.0014  0.0148  0.0613  0.0133  0.0006  0.0573  0.0015 </r>
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+       <set comment="band 13">
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+       </set>
+       <set comment="band 14">
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+       </set>
+       <set comment="band 15">
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+       </set>
+       <set comment="band 16">
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+       </set>
+       <set comment="band 17">
+        <r>  0.1728  0.0007  0.0074  0.0222  0.0078  0.0009  0.0006  0.0003  0.0075 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.3076  0.0261  0.0056  0.0277  0.0211  0.0071  0.0155  0.0014  0.0000 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0065  0.0033  0.0003  0.0088  0.0028  0.0018  0.0007  0.0079  0.0195 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       </set>
+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+       </set>
+       <set comment="band 16">
+        <r>  0.1117  0.0001  0.0022  0.0573  0.0009  0.0000  0.0198  0.0113  0.0458 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1998  0.0065  0.0004  0.0981  0.0308  0.0000  0.0456  0.0005  0.0038 </r>
+       </set>
+       <set comment="band 18">
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+       </set>
+       <set comment="band 19">
+        <r>  0.1613  0.0004  0.0059  0.0036  0.0012  0.0001  0.1956  0.0041  0.0033 </r>
+       </set>
+       <set comment="band 20">
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+       </set>
+       <set comment="band 21">
+        <r>  0.0173  0.0022  0.0031  0.0082  0.0699  0.0007  0.0415  0.0371  0.0095 </r>
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+       <set comment="band 22">
+        <r>  0.0144  0.0058  0.0331  0.0031  0.0020  0.1757  0.0000  0.0020  0.0002 </r>
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+       <set comment="band 23">
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+       </set>
+       <set comment="band 24">
+        <r>  0.0307  0.0887  0.0018  0.0015  0.1087  0.0209  0.0030  0.0001  0.0036 </r>
+       </set>
+       <set comment="band 25">
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+       </set>
+       <set comment="band 26">
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+       </set>
+       <set comment="band 27">
+        <r>  0.0078  0.0000  0.0148  0.0000  0.0001  0.0987  0.0041  0.0085  0.0079 </r>
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+       <set comment="band 28">
+        <r>  0.0003  0.0035  0.0035  0.0000  0.0057  0.0010  0.0548  0.0050  0.0115 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0018  0.0163  0.0044  0.0001  0.0150  0.0085  0.0188  0.0005  0.0008 </r>
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+       <set comment="band 30">
+        <r>  0.0004  0.0178  0.0327  0.0000  0.0135  0.0000  0.0027  0.0629  0.0015 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+      <set comment="kpoint 600">
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+       <set comment="band 5">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0000  0.0000  0.0686  0.0000  0.0000  0.0160  0.0000  0.0363  0.0000 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0055  0.0006  0.0000  0.0001  0.0015  0.0000  0.0727  0.0000  0.0008 </r>
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+       <set comment="band 29">
+        <r>  0.0000  0.0000  0.0236  0.0000  0.0000  0.0266  0.0000  0.0290  0.0000 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0000  0.0000  0.0443  0.0000  0.0000  0.0862  0.0000  0.0953  0.0000 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 11">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 31">
+        <r>  0.0000  0.0000  0.0403  0.0000  0.0000  0.1050  0.0000  0.0909  0.0000 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0000  0.0243  0.0000  0.0000  0.0105  0.0000  0.1063  0.0000 </r>
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+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 606">
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+       <set comment="band 2">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 36">
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+        <r>  0.0000  0.0000  0.0159  0.0000  0.0000  0.0090  0.0000  0.1013  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0258  0.0429  0.0000  0.0070  0.0000  0.0000  0.0127  0.0000  0.0076 </r>
+       </set>
+      </set>
+      <set comment="kpoint 609">
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+        <r>  0.0000  0.3727  0.0114  0.6031  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0353  0.9523  0.0002  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5797  0.0241  0.3842  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0997  0.0035  0.0001  0.0314  0.0005  0.0000  0.0005  0.0000  0.0009 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0342  0.0656  0.0005  0.0128  0.0203  0.0000  0.0088  0.0001  0.0030 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0144  0.0001  0.1064  0.0063  0.0002  0.0036  0.0027  0.0349  0.0004 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0584  0.0008  0.0166  0.0289  0.0013  0.0003  0.0381  0.0052  0.0052 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0680  0.0754  0.0014  0.0487  0.0153  0.0000  0.0074  0.0000  0.0155 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0102  0.0049  0.0721  0.0003  0.0028  0.0875  0.0006  0.0172  0.0018 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0593  0.0615  0.0069  0.0159  0.0250  0.0084  0.0219  0.0019  0.0292 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0265  0.0268  0.0052  0.0512  0.0392  0.0015  0.0207  0.0012  0.0955 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0141  0.0006  0.0836  0.0027  0.0003  0.0927  0.0013  0.0563  0.0015 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1042  0.0597  0.0042  0.0282  0.0345  0.0041  0.0029  0.0026  0.0140 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.1243  0.0008  0.0014  0.0338  0.0439  0.0003  0.0169  0.0031  0.0002 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0437  0.0016  0.0109  0.0171  0.0012  0.0001  0.0001  0.1215  0.0092 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2018  0.0085  0.0015  0.0630  0.0291  0.0003  0.0012  0.0253  0.0839 </r>
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+       <set comment="band 17">
+        <r>  0.0852  0.0008  0.0000  0.0051  0.0470  0.0000  0.1014  0.0000  0.0104 </r>
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+       <set comment="band 18">
+        <r>  0.0848  0.0335  0.0000  0.0018  0.0511  0.0002  0.0061  0.0002  0.0478 </r>
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+       <set comment="band 19">
+        <r>  0.2142  0.0026  0.0006  0.0229  0.0013  0.0047  0.1409  0.0147  0.0007 </r>
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+       <set comment="band 20">
+        <r>  0.0254  0.0080  0.0257  0.0243  0.0020  0.0535  0.0045  0.0673  0.0003 </r>
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0333  0.0033  0.0294  0.0080  0.0053  0.0393  0.0010  0.0381  0.0028 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0302  0.0001  0.0013  0.0021  0.0009  0.1127  0.0082  0.0206  0.0491 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0284  0.0061  0.0288  0.0105  0.0041  0.0511  0.0298  0.0022  0.0221 </r>
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+       <set comment="band 25">
+        <r>  0.0179  0.0213  0.0001  0.0507  0.1133  0.0159  0.0023  0.0053  0.0773 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0065  0.0009  0.0605  0.0000  0.0009  0.0021  0.0066  0.0162  0.0002 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0011  0.0001  0.0493  0.0000  0.0000  0.0039  0.0316  0.0161  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0011  0.1223  0.0003  0.0080  0.0059  0.0026  0.0217  0.0001  0.0014 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0064  0.0012  0.0202  0.0001  0.0013  0.0281  0.0183  0.0165  0.0000 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0390  0.0181  0.0309  0.0003  0.0075  0.0106  0.0005  0.0279  0.0011 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0403  0.0000  0.0283  0.0008  0.0003  0.0760  0.0005  0.0565  0.0001 </r>
+       </set>
+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0030  0.0054  0.0008  0.0015  0.0742  0.0040  0.0140  0.0000  0.0523 </r>
+       </set>
+       <set comment="band 34">
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+       </set>
+       <set comment="band 35">
+        <r>  0.0001  0.0001  0.0000  0.0001  0.0041  0.0111  0.0026  0.0074  0.0080 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0001  0.0046  0.0087  0.0009  0.0053  0.0076  0.1078  0.0060 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 610">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 6">
+        <r>  0.0361  0.0026  0.0847  0.0151  0.0013  0.0023  0.0038  0.0278  0.0005 </r>
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0000  0.0000  0.0955  0.0000  0.0000  0.0764  0.0000  0.0233  0.0000 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       </set>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+        <r>  0.0276  0.0029  0.0268  0.0007  0.0230  0.0326  0.0001  0.0397  0.0001 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1296  0.0216  0.0211  0.0730  0.0000  0.0005  0.1253  0.0044  0.0040 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0127  0.0302  0.0191  0.0509  0.0055  0.0210  0.0317  0.0028  0.0039 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0289  0.0170  0.0028  0.0210  0.0014  0.0775  0.0032  0.0028  0.0373 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0432  0.0077  0.0004  0.0358  0.0133  0.0818  0.0007  0.0521  0.0019 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0022  0.0042  0.0058  0.0020  0.0078  0.0259  0.0653  0.0071  0.0511 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0065  0.0403  0.0037  0.0466  0.0921  0.0204  0.0212  0.0173  0.0350 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0193  0.0005  0.0124  0.0054  0.0039  0.0001  0.0027  0.0061  0.0020 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0050  0.0026  0.1286  0.0002  0.0013  0.0019  0.0001  0.0122  0.0005 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0135  0.0694  0.0000  0.0037  0.0019  0.0106  0.0463  0.0001  0.0100 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0199  0.0113  0.0050  0.0001  0.0021  0.0242  0.0154  0.0064  0.0009 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0270  0.0011  0.0507  0.0052  0.0005  0.0090  0.0005  0.0210  0.0000 </r>
+       </set>
+       <set comment="band 31">
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+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0025  0.0006  0.0004  0.0015  0.0126  0.0102  0.0178  0.0004  0.0015 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 26">
+        <r>  0.0000  0.0000  0.0276  0.0000  0.0000  0.0579  0.0000  0.0009  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0010  0.0134  0.0000  0.0003  0.0020  0.0000  0.0346  0.0000  0.0021 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0000  0.1690  0.0000  0.0000  0.0007  0.0000  0.0370  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0402  0.0029  0.0000  0.0150  0.0274  0.0000  0.0201  0.0000  0.0111 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0573  0.0567  0.0000  0.0217  0.0144  0.0000  0.0126  0.0000  0.0345 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0570  0.0012  0.0000  0.0006  0.0153  0.0000  0.0251  0.0000  0.0096 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0000  0.0246  0.0000  0.0000  0.1545  0.0000  0.1033  0.0000 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0473  0.0330  0.0000  0.0013  0.0004  0.0000  0.0403  0.0000  0.1941 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0000  0.0014  0.0000  0.0000  0.0049  0.0000  0.0974  0.0000 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0045  0.0024  0.0000  0.0097  0.0565  0.0000  0.0290  0.0000  0.0440 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0003  0.0013  0.0000  0.0003  0.0237  0.0000  0.0104  0.0000  0.0313 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0000  0.0278  0.0000  0.0000  0.0350  0.0000  0.0001  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 622">
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+        <r>  0.0000  0.4442  0.0021  0.5405  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0127  0.9733  0.0017  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.5306  0.0123  0.4452  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
+        <r>  0.0810  0.0023  0.0179  0.0227  0.0000  0.0011  0.0385  0.0037  0.0012 </r>
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+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0281  0.0113  0.0633  0.0010  0.0078  0.0499  0.0011  0.0227  0.0147 </r>
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+       <set comment="band 10">
+        <r>  0.0368  0.0302  0.0073  0.0543  0.0148  0.0054  0.0258  0.0031  0.0380 </r>
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+       <set comment="band 11">
+        <r>  0.1307  0.0032  0.0018  0.0441  0.0526  0.0003  0.0067  0.0001  0.0374 </r>
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
+        <r>  0.0103  0.0000  0.0018  0.0052  0.0007  0.0049  0.0004  0.1818  0.0010 </r>
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+       <set comment="band 17">
+        <r>  0.2913  0.0372  0.0031  0.0010  0.0088  0.0005  0.0213  0.0049  0.0004 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0265  0.0001  0.0592  0.0023  0.0002  0.0227  0.0023  0.0011  0.0009 </r>
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+       <set comment="band 19">
+        <r>  0.0007  0.0260  0.0017  0.0968  0.0488  0.0017  0.0185  0.0061  0.0040 </r>
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+       <set comment="band 20">
+        <r>  0.0875  0.0097  0.0057  0.0449  0.0286  0.0000  0.2400  0.0009  0.0027 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0838  0.0006  0.0038  0.0049  0.0074  0.0095  0.0021  0.0001  0.0328 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0021  0.0095  0.0013  0.0045  0.0002  0.1447  0.0004  0.0077  0.0004 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0322  0.0585  0.0019  0.0539  0.1168  0.0050  0.0181  0.0092  0.0111 </r>
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+       <set comment="band 26">
+        <r>  0.0022  0.0034  0.0193  0.0005  0.0000  0.0225  0.0104  0.0007  0.0014 </r>
+       </set>
+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0029  0.0000  0.0930  0.0001  0.0011  0.0137  0.0137  0.0227  0.0000 </r>
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+       <set comment="band 29">
+        <r>  0.0508  0.0012  0.0000  0.0068  0.0218  0.0001  0.0276  0.0001  0.0133 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 10">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 19">
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+       <set comment="band 25">
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+       <set comment="band 30">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
+        <r>  0.0037  0.0010  0.0197  0.0016  0.0085  0.0566  0.0251  0.0666  0.0009 </r>
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+       <set comment="band 35">
+        <r>  0.0477  0.0139  0.0017  0.0001  0.0002  0.0042  0.0430  0.0095  0.1734 </r>
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+       <set comment="band 36">
+        <r>  0.0003  0.0000  0.0003  0.0007  0.0205  0.0056  0.0178  0.0113  0.0152 </r>
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+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 625">
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+       <set comment="band 2">
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+       <set comment="band 4">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 15">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 2">
+        <r>  0.0000  0.0497  0.9291  0.0088  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4980  0.0518  0.4382  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0724  0.0096  0.0005  0.0478  0.0018  0.0000  0.0012  0.0001  0.0021 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0635  0.0564  0.0011  0.0081  0.0105  0.0001  0.0054  0.0001  0.0025 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0373  0.0008  0.0920  0.0070  0.0000  0.0072  0.0062  0.0174  0.0001 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0640  0.0015  0.0388  0.0142  0.0000  0.0022  0.0385  0.0065  0.0008 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0138  0.1037  0.0193  0.0233  0.0027  0.0056  0.0121  0.0037  0.0253 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0436  0.0011  0.0513  0.0018  0.0119  0.0458  0.0000  0.0229  0.0191 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0004  0.0235  0.0098  0.0948  0.0002  0.0113  0.0307  0.0083  0.0466 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.1538  0.0121  0.0137  0.0091  0.0640  0.0049  0.0000  0.0023  0.0105 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0201  0.0145  0.0329  0.0004  0.0071  0.1213  0.0000  0.0837  0.0072 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0338  0.0421  0.0036  0.0145  0.0923  0.0293  0.0138  0.0201  0.0475 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.2567  0.0000  0.0005  0.0465  0.0094  0.0050  0.0319  0.0198  0.0004 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0653  0.0109  0.0046  0.0000  0.0875  0.0008  0.0071  0.0001  0.1387 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0316  0.0057  0.0154  0.0210  0.0001  0.0052  0.0009  0.1465  0.0008 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2020  0.0508  0.0079  0.0011  0.0031  0.0000  0.0236  0.0012  0.0016 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0883  0.0041  0.0351  0.0043  0.0069  0.0143  0.0029  0.0059  0.0009 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0196  0.0251  0.0021  0.0927  0.0204  0.0026  0.0136  0.0222  0.0070 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0618  0.0037  0.0221  0.0261  0.0319  0.0000  0.2410  0.0051  0.0044 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0491  0.0065  0.0080  0.0008  0.0145  0.0447  0.0011  0.0042  0.0421 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0191  0.0130  0.0000  0.0016  0.0042  0.1102  0.0012  0.0089  0.0022 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0102  0.0074  0.0011  0.0796  0.0230  0.0269  0.0016  0.0229  0.0206 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0061  0.0416  0.0014  0.0003  0.0152  0.0055  0.0313  0.0223  0.0283 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0008  0.0254  0.0107  0.0002  0.0034  0.0044  0.0080  0.0000  0.0121 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0162  0.0393  0.0004  0.0483  0.0799  0.0181  0.0274  0.0308  0.0036 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0155  0.0032  0.1353  0.0000  0.0001  0.0008  0.0017  0.0012  0.0004 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0021  0.0001  0.0236  0.0051  0.0166  0.0145  0.0464  0.0054  0.0031 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0431  0.0001  0.0023  0.0088  0.0080  0.0091  0.0017  0.0055  0.0098 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0059  0.0329  0.0136  0.0166  0.0011  0.0206  0.0236  0.0060  0.0152 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0490  0.0506  0.0488  0.0017  0.0199  0.0122  0.0000  0.0236  0.0052 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0618  0.0100  0.0054  0.0028  0.0093  0.0709  0.0017  0.0140  0.0318 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0006  0.0045  0.0076  0.0098  0.0077  0.0139  0.0004  0.1025  0.0306 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0455  0.0113  0.0035  0.0010  0.0136  0.0283  0.0695  0.0003  0.0587 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0005  0.0090  0.0002  0.0059  0.0407  0.0008  0.0000  0.0200  0.1384 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0004  0.0000  0.0000  0.0004  0.0011  0.0115  0.0156  0.0262  0.0007 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0001  0.0038  0.0052  0.0022  0.0229  0.0101  0.0001  0.0112  0.0039 </r>
+       </set>
+      </set>
+      <set comment="kpoint 629">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
+        <r>  0.1100  0.0289  0.0291  0.0005  0.0600  0.0143  0.0019  0.0077  0.0028 </r>
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 30">
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+       <set comment="band 34">
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+        <r>  0.0000  0.0262  0.0262  0.0000  0.0052  0.0000  0.0461  0.0052  0.0154 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0901  0.0522  0.0522  0.0276  0.0036  0.0011  0.0047  0.0036  0.0140 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0394  0.0288  0.0288  0.0145  0.0161  0.0478  0.0027  0.0161  0.0080 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0442  0.0003  0.0003  0.1001  0.0075  0.0098  0.0204  0.0075  0.0612 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0000  0.0682  0.0682  0.0000  0.0540  0.0000  0.0062  0.0540  0.0021 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.1230  0.0001  0.0001  0.0025  0.0087  0.1021  0.0012  0.0087  0.0037 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0700  0.0202  0.0202  0.0049  0.0563  0.0549  0.0109  0.0563  0.0328 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0000  0.0053  0.0053  0.0000  0.0750  0.0000  0.0320  0.0750  0.0107 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.3522  0.0005  0.0005  0.0474  0.0011  0.0034  0.0213  0.0011  0.0640 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0038  0.0117  0.0117  0.0465  0.0577  0.0043  0.0036  0.0577  0.0109 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0000  0.0055  0.0055  0.0000  0.0013  0.0000  0.1588  0.0013  0.0529 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.3404  0.0086  0.0086  0.0039  0.0000  0.0085  0.0056  0.0000  0.0169 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0025  0.0354  0.0354  0.0182  0.0242  0.0093  0.0120  0.0242  0.0359 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0022  0.0038  0.0038  0.0604  0.0001  0.1411  0.0021  0.0001  0.0064 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0000  0.0507  0.0506  0.0000  0.0039  0.0000  0.0005  0.0039  0.0002 </r>
+       </set>
+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0000  0.0017  0.0017  0.0000  0.0046  0.0000  0.0464  0.0046  0.0155 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0639  0.0264  0.0264  0.0129  0.0097  0.0198  0.0019  0.0097  0.0057 </r>
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+       <set comment="band 27">
+        <r>  0.0000  0.0001  0.0001  0.0000  0.0082  0.0000  0.0946  0.0082  0.0315 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
+        <r>  0.0447  0.0021  0.0021  0.0113  0.0018  0.0048  0.0005  0.0018  0.0014 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+      </set>
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+       <set comment="band 2">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+        <r>  0.1349  0.0036  0.0101  0.0002  0.0447  0.0004  0.0001  0.0065  0.1083 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1896  0.0040  0.0000  0.0366  0.0269  0.0043  0.0469  0.0233  0.0307 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0752  0.0138  0.0412  0.0202  0.0060  0.0004  0.0014  0.0641  0.0047 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1707  0.0606  0.0005  0.0118  0.0064  0.0028  0.0083  0.0195  0.0001 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0062  0.0131  0.0285  0.0421  0.0035  0.0068  0.0010  0.0230  0.0006 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1341  0.0035  0.0017  0.0382  0.0011  0.0028  0.0149  0.0239  0.0022 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0001  0.0297  0.0029  0.0085  0.0167  0.0682  0.0374  0.0110  0.0309 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0598  0.0083  0.0239  0.0330  0.0203  0.0011  0.2054  0.0147  0.0221 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0201  0.0026  0.0028  0.0059  0.0146  0.0842  0.0300  0.0049  0.0332 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0005  0.0001  0.0000  0.0577  0.0636  0.0160  0.0018  0.0229  0.0036 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0138  0.0321  0.0022  0.0003  0.0018  0.0027  0.0112  0.0189  0.0093 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0019  0.0399  0.0089  0.0015  0.0000  0.0083  0.0032  0.0000  0.0123 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0158  0.0457  0.0012  0.0444  0.0785  0.0203  0.0319  0.0307  0.0017 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0296  0.0000  0.0719  0.0075  0.0040  0.0037  0.0002  0.0001  0.0014 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0076  0.0856  0.0156  0.0143  0.0015  0.0350  0.0014  0.0071 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0168  0.0021  0.0080  0.0086  0.0013  0.0162  0.0011  0.0106  0.0062 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0669  0.0240  0.0552  0.0002  0.0143  0.0199  0.0002  0.0238  0.0012 </r>
+       </set>
+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
+        <r>  0.0210  0.0250  0.0009  0.0155  0.0021  0.0386  0.0032  0.0001  0.0681 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       </set>
+       <set comment="band 35">
+        <r>  0.0068  0.0004  0.0009  0.0084  0.0692  0.0037  0.0126  0.0140  0.0584 </r>
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+       <set comment="band 36">
+        <r>  0.0003  0.0008  0.0003  0.0000  0.0030  0.0113  0.0025  0.0286  0.0023 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
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+       <set comment="band 2">
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+       <set comment="band 4">
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+       <set comment="band 5">
+        <r>  0.0648  0.0566  0.0027  0.0055  0.0093  0.0003  0.0053  0.0002  0.0027 </r>
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0460  0.0001  0.0399  0.0107  0.0133  0.0397  0.0006  0.0210  0.0226 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 23">
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+       <set comment="band 36">
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+        <r>  0.0081  0.0352  0.0309  0.0079  0.0433  0.0029  0.0311  0.0755  0.0114 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0112  0.0168  0.0029  0.0249  0.0104  0.1253  0.0001  0.0039  0.0134 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0115  0.0007  0.0272  0.0980  0.0034  0.0001  0.0004  0.0042  0.0366 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0013  0.0329  0.0038  0.0486  0.0140  0.0063  0.0209  0.0000  0.0031 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0013  0.0083  0.0086  0.0004  0.0012  0.0001  0.0256  0.0022  0.0038 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0070  0.0221  0.0026  0.0099  0.0425  0.0966  0.0109  0.0293  0.0552 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0549  0.0161  0.0404  0.0254  0.0130  0.0038  0.0019  0.0230  0.0080 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0086  0.0093  0.0011  0.0000  0.0100  0.0017  0.1051  0.0090  0.0203 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0455  0.0187  0.0065  0.0008  0.0116  0.0147  0.0117  0.0001  0.0024 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0029  0.0082  0.0636  0.0013  0.0013  0.0086  0.0100  0.0027  0.0055 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0075  0.0556  0.0132  0.0012  0.0098  0.0002  0.0000  0.0007  0.0015 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0187  0.0455  0.0378  0.0065  0.0002  0.0008  0.0319  0.0159 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0115  0.0265  0.0128  0.0053  0.0001  0.0098  0.0060  0.0208  0.0015 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0222  0.0258  0.0308  0.0002  0.0549  0.0001  0.0263  0.0059  0.0044 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0843  0.0053  0.0008  0.0003  0.0129  0.0642  0.0010  0.0455  0.0294 </r>
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+       <set comment="band 35">
+        <r>  0.0133  0.0114  0.0083  0.0188  0.0055  0.0520  0.0531  0.0063  0.1571 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0001  0.0005  0.0008  0.0002  0.0354  0.0006  0.0329  0.0324  0.0146 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
+      <set comment="kpoint 638">
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+       <set comment="band 2">
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+       <set comment="band 4">
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+       <set comment="band 6">
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+       </set>
+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
+        <r>  0.0000  0.0207  0.0000  0.0207  0.0000  0.0000  0.0000  0.0000  0.1011 </r>
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+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0000  0.0002  0.0000  0.0002  0.0000  0.0048  0.0000  0.0048  0.1804 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 10">
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+       <set comment="band 2">
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+       <set comment="band 3">
+        <r>  0.0000  0.3317  0.2844  0.3719  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.0454  0.0087  0.0053  0.0616  0.0016  0.0004  0.0015  0.0013  0.0046 </r>
+       </set>
+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
+        <r>  0.1323  0.0026  0.0407  0.0057  0.0012  0.0055  0.0026  0.0060  0.0002 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0079  0.0059  0.0515  0.0006  0.0016  0.0006  0.0589  0.0042  0.0055 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0378  0.0818  0.0315  0.0039  0.0011  0.0011  0.0003  0.0000  0.0438 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0144  0.0239  0.0303  0.0585  0.0105  0.0264  0.0046  0.0125  0.0151 </r>
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+       <set comment="band 10">
+        <r>  0.1379  0.0045  0.0008  0.0646  0.0216  0.0162  0.0086  0.0203  0.0184 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0232  0.0346  0.0528  0.0048  0.0735  0.0179  0.0113  0.0416  0.0002 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0626  0.0208  0.0032  0.0184  0.0016  0.1044  0.0000  0.0449  0.0118 </r>
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+       <set comment="band 13">
+        <r>  0.1455  0.0011  0.0050  0.0133  0.0717  0.0290  0.0002  0.0599  0.0009 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0025  0.0145  0.0131  0.0005  0.0191  0.0475  0.0322  0.0155  0.1110 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0059  0.0029  0.0008  0.0024  0.1021  0.0003  0.0801  0.0873  0.0306 </r>
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+       <set comment="band 16">
+        <r>  0.4742  0.0017  0.0043  0.0421  0.0000  0.0009  0.0007  0.0060  0.0104 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
+        <r>  0.0549  0.0115  0.0122  0.0379  0.0035  0.0112  0.0802  0.0001  0.0035 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0022  0.0001  0.0811  0.0382  0.0286  0.0582  0.0378  0.0032  0.0002 </r>
+       </set>
+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0002  0.0000  0.0000  0.0004  0.0020  0.0021  0.0160  0.0084  0.0090 </r>
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0111  0.0274  0.0006  0.0002  0.0054  0.0959  0.0277  0.0175  0.0525 </r>
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+       <set comment="band 26">
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+       </set>
+       <set comment="band 27">
+        <r>  0.0050  0.0249  0.0066  0.0000  0.0106  0.0014  0.0967  0.0109  0.0200 </r>
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+       <set comment="band 28">
+        <r>  0.0127  0.0032  0.0057  0.0111  0.0112  0.0006  0.0011  0.0005  0.0026 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0236  0.0048  0.0042  0.0180  0.0010  0.0125  0.0005  0.0117  0.0009 </r>
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+       <set comment="band 30">
+        <r>  0.0578  0.0187  0.0650  0.0157  0.0032  0.0042  0.0007  0.0121  0.0028 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0075  0.0563  0.0461  0.0001  0.0016  0.0008  0.0260  0.0002  0.0125 </r>
+       </set>
+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 37">
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+       </set>
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+       <set comment="band 2">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 18">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 32">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 31">
+        <r>  0.0426  0.0003  0.0074  0.0003  0.0224  0.0039  0.0280  0.0039  0.0000 </r>
+       </set>
+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0013  0.0044  0.0062  0.0044  0.0115  0.0069  0.1410  0.0069  0.0000 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.1145  0.0384  0.0236  0.0384  0.0029  0.0007  0.0007  0.0007  0.0000 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0078  0.0007  0.0117  0.0007  0.0233  0.0230  0.0099  0.0230  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0007  0.0044  0.0134  0.0044  0.0573  0.0027  0.0000  0.0027  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0032  0.0000  0.0032  0.0000  0.0368  0.0000  0.0368  0.0122 </r>
+       </set>
+      </set>
+      <set comment="kpoint 660">
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+        <r>  0.0000  0.3403  0.4111  0.2356  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
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+       <set comment="band 3">
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+       </set>
+       <set comment="band 4">
+        <r>  0.0584  0.0223  0.0262  0.0184  0.0024  0.0029  0.0000  0.0026  0.0000 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0173  0.0238  0.0551  0.0002  0.0165  0.0003  0.0005  0.0125  0.0002 </r>
+       </set>
+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
+        <r>  0.0029  0.0005  0.0076  0.0379  0.0042  0.0005  0.0138  0.0133  0.1559 </r>
+       </set>
+       <set comment="band 9">
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+       <set comment="band 10">
+        <r>  0.0037  0.0059  0.0069  0.0135  0.0024  0.0033  0.2051  0.0054  0.0109 </r>
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0005  0.0053  0.0048  0.0020  0.0024  0.0047  0.0036  0.0086  0.0074 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0005  0.0019  0.0888  0.0087  0.0040  0.0217  0.0054  0.0121  0.0009 </r>
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+       <set comment="band 15">
+        <r>  0.0000  0.0705  0.0312  0.0035  0.0216  0.0219  0.0116  0.0064  0.0178 </r>
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+       <set comment="band 17">
+        <r>  0.5118  0.0124  0.0102  0.0283  0.0100  0.0203  0.0000  0.0154  0.0009 </r>
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+       <set comment="band 18">
+        <r>  0.0160  0.0108  0.0108  0.0017  0.0167  0.0003  0.0276  0.0012  0.0030 </r>
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+       <set comment="band 19">
+        <r>  0.0056  0.0042  0.0008  0.0108  0.0033  0.0035  0.0028  0.0080  0.0279 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0089  0.0025  0.0028  0.0000  0.0086  0.0544  0.0006  0.0631  0.0234 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0007  0.0386  0.0224  0.0019  0.0238  0.0004  0.0034  0.0348  0.0086 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0032  0.0065  0.0021  0.0001  0.0006  0.0153  0.0056  0.0017  0.0799 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
+        <r>  0.0002  0.0081  0.0009  0.0000  0.0080  0.0016  0.1422  0.0130  0.0356 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 37">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       </set>
+      </set>
+      <set comment="kpoint 663">
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+        <r>  0.0000  0.1010  0.0000  0.8867  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+        <r>  0.0000  0.0000  0.9880  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+        <r>  0.0179  0.0005  0.0000  0.0096  0.0045  0.0000  0.0475  0.0000  0.0314 </r>
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+       <set comment="band 17">
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+       <set comment="band 19">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 16">
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+       <set comment="band 18">
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+       <set comment="band 16">
+        <r>  0.0000  0.0356  0.0000  0.0356  0.0000  0.0011  0.0000  0.0011  0.0222 </r>
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+       <set comment="band 17">
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+       </set>
+       <set comment="band 18">
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+       </set>
+       <set comment="band 19">
+        <r>  0.5295  0.0270  0.0083  0.0270  0.0005  0.0010  0.0014  0.0010  0.0000 </r>
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+       <set comment="band 20">
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+       <set comment="band 22">
+        <r>  0.0000  0.0497  0.0000  0.0497  0.0000  0.1376  0.0000  0.1376  0.0008 </r>
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+       <set comment="band 24">
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+       </set>
+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0000  0.0624  0.0000  0.0000  0.1147  0.0000  0.0182  0.0000 </r>
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+       <set comment="band 25">
+        <r>  0.0079  0.0065  0.0000  0.0670  0.0849  0.0000  0.0011  0.0000  0.1043 </r>
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+       <set comment="band 26">
+        <r>  0.0000  0.0000  0.0809  0.0000  0.0000  0.0359  0.0000  0.0160  0.0000 </r>
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+       <set comment="band 27">
+        <r>  0.0054  0.0925  0.0000  0.0050  0.0052  0.0000  0.0495  0.0000  0.0007 </r>
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+       <set comment="band 28">
+        <r>  0.0034  0.0317  0.0000  0.0011  0.0074  0.0000  0.0301  0.0000  0.0025 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0000  0.0245  0.0000  0.0000  0.0337  0.0000  0.0187  0.0000 </r>
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+       <set comment="band 30">
+        <r>  0.0522  0.0389  0.0000  0.0009  0.0194  0.0000  0.0025  0.0000  0.0017 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0000  0.0795  0.0000  0.0000  0.0774  0.0000  0.0884  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0382  0.0000  0.0000  0.0011  0.0012  0.0000  0.0690  0.0000  0.0001 </r>
+       </set>
+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0106  0.0000  0.0053  0.0000 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 26">
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+       <set comment="band 29">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+        <r>  0.0020  0.0001  0.0000  0.0080  0.0001  0.0000  0.0416  0.0000  0.0257 </r>
+       </set>
+      </set>
+      <set comment="kpoint 679">
+       <set comment="band 1">
+        <r>  0.0000  0.3727  0.0097  0.6047  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.0392  0.9474  0.0010  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.5757  0.0306  0.3816  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0910  0.0035  0.0001  0.0393  0.0006  0.0000  0.0007  0.0000  0.0016 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0375  0.0686  0.0005  0.0094  0.0160  0.0000  0.0084  0.0001  0.0039 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0167  0.0002  0.1120  0.0048  0.0002  0.0035  0.0033  0.0272  0.0002 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0638  0.0013  0.0183  0.0204  0.0011  0.0004  0.0409  0.0043  0.0036 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0822  0.0731  0.0010  0.0340  0.0124  0.0000  0.0046  0.0001  0.0220 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0073  0.0069  0.0690  0.0025  0.0031  0.0844  0.0010  0.0224  0.0021 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0125  0.0435  0.0057  0.0626  0.0117  0.0088  0.0296  0.0028  0.0505 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0937  0.0335  0.0032  0.0374  0.0519  0.0006  0.0051  0.0004  0.0384 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0116  0.0029  0.0749  0.0000  0.0005  0.0970  0.0000  0.0662  0.0005 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1241  0.0576  0.0047  0.0031  0.0424  0.0061  0.0051  0.0046  0.0299 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.1321  0.0019  0.0005  0.0527  0.0542  0.0001  0.0259  0.0016  0.0018 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0691  0.0021  0.0047  0.0193  0.0093  0.0006  0.0003  0.1245  0.0277 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1699  0.0035  0.0005  0.0234  0.0508  0.0011  0.0004  0.0547  0.0865 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1381  0.0155  0.0000  0.0001  0.0125  0.0000  0.1053  0.0000  0.0416 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0475  0.0068  0.0003  0.0050  0.0882  0.0009  0.0081  0.0003  0.0145 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0047  0.0025  0.0372  0.0018  0.0014  0.0527  0.0025  0.0467  0.0004 </r>
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+       <set comment="band 20">
+        <r>  0.1716  0.0175  0.0053  0.0814  0.0012  0.0003  0.1274  0.0015  0.0041 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0114  0.0450  0.0064  0.0513  0.0141  0.0064  0.0597  0.0010  0.0001 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0093  0.0046  0.0002  0.0105  0.0043  0.1171  0.0008  0.0725  0.0000 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0443  0.0001  0.0105  0.0238  0.0000  0.0541  0.0077  0.0001  0.0366 </r>
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+       <set comment="band 24">
+        <r>  0.0195  0.0064  0.0170  0.0333  0.0068  0.0177  0.0448  0.0070  0.0109 </r>
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+       <set comment="band 25">
+        <r>  0.0005  0.0322  0.0013  0.0434  0.0893  0.0168  0.0000  0.0028  0.0903 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0067  0.0004  0.0771  0.0002  0.0005  0.0097  0.0070  0.0033  0.0002 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0014  0.0002  0.0513  0.0003  0.0003  0.0071  0.0240  0.0055  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0029  0.1006  0.0000  0.0058  0.0000  0.0056  0.0321  0.0001  0.0024 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0084  0.0090  0.0199  0.0001  0.0015  0.0293  0.0101  0.0103  0.0000 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0520  0.0148  0.0293  0.0014  0.0017  0.0036  0.0001  0.0124  0.0002 </r>
+       </set>
+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
+        <r>  0.0032  0.0236  0.0203  0.0051  0.0410  0.0462  0.0226  0.0184  0.0013 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0114  0.0183  0.0009  0.0041  0.0838  0.0031  0.0184  0.0001  0.0281 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0658  0.0056  0.0029  0.0000  0.0030  0.0002  0.0168  0.0362  0.1063 </r>
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+       <set comment="band 35">
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+       </set>
+       <set comment="band 36">
+        <r>  0.0152  0.0022  0.0000  0.0029  0.0008  0.0029  0.0119  0.1024  0.0364 </r>
+       </set>
+       <set comment="band 37">
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+       </set>
+      </set>
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0444  0.0034  0.0656  0.0005  0.0001  0.0785  0.0003  0.0553  0.0003 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 19">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+        <r>  0.0956  0.0007  0.0000  0.0252  0.0001  0.0000  0.0429  0.0000  0.0017 </r>
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+       <set comment="band 8">
+        <r>  0.0481  0.0921  0.0000  0.0226  0.0106  0.0000  0.0098  0.0000  0.0314 </r>
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+       <set comment="band 9">
+        <r>  0.0000  0.0000  0.0902  0.0000  0.0000  0.0752  0.0000  0.0310  0.0000 </r>
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+       <set comment="band 10">
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+       </set>
+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0000  0.0000  0.0575  0.0000  0.0000  0.1327  0.0000  0.0874  0.0000 </r>
+       </set>
+       <set comment="band 13">
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+       </set>
+       <set comment="band 14">
+        <r>  0.2064  0.0001  0.0000  0.0598  0.0230  0.0000  0.0277  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1102  0.0149  0.0000  0.0068  0.0864  0.0000  0.0086  0.0000  0.1470 </r>
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+       <set comment="band 16">
+        <r>  0.0000  0.0000  0.0001  0.0000  0.0000  0.0053  0.0000  0.2019  0.0000 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
+        <r>  0.0000  0.0000  0.0637  0.0000  0.0000  0.0343  0.0000  0.0081  0.0000 </r>
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+       <set comment="band 19">
+        <r>  0.0004  0.0173  0.0000  0.0690  0.0709  0.0000  0.0332  0.0000  0.0039 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0000  0.0000  0.0055  0.0000  0.0000  0.0014  0.0000  0.0630  0.0000 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0019  0.0590  0.0000  0.0238  0.0125  0.0000  0.0045  0.0000  0.0122 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       </set>
+       <set comment="band 17">
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+       </set>
+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 35">
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+       <set comment="band 37">
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+       <set comment="band 22">
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+       <set comment="band 23">
+        <r>  0.0221  0.0075  0.0005  0.0667  0.0030  0.0192  0.0024  0.0036  0.0319 </r>
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+       <set comment="band 24">
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+       </set>
+       <set comment="band 25">
+        <r>  0.0026  0.0177  0.0001  0.0462  0.0260  0.0000  0.0645  0.0354  0.0000 </r>
+       </set>
+       <set comment="band 26">
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+       </set>
+       <set comment="band 27">
+        <r>  0.0061  0.0030  0.1210  0.0002  0.0003  0.0064  0.0022  0.0002  0.0012 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0032  0.0020  0.0001  0.0094  0.0323  0.0519  0.0034  0.0016 </r>
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+       <set comment="band 29">
+        <r>  0.0440  0.0460  0.0009  0.0003  0.0034  0.0015  0.0091  0.0021  0.0081 </r>
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+       <set comment="band 30">
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+       </set>
+       <set comment="band 31">
+        <r>  0.0035  0.0789  0.0424  0.0066  0.0244  0.0026  0.0013  0.0197  0.0027 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 8">
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+       <set comment="band 15">
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+       </set>
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+        <r>  0.0000  0.0000  0.1835  0.0000  0.0000  0.0042  0.0000  0.0097  0.0000 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0000  0.0553  0.0000  0.0000  0.1492  0.0000  0.0985  0.0000 </r>
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0000  0.0000  0.0007  0.0000  0.0000  0.0077  0.0000  0.0916  0.0000 </r>
+       </set>
+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0081  0.0002  0.0000  0.0083  0.0781  0.0000  0.0036  0.0000  0.0360 </r>
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+       <set comment="band 37">
+        <r>  0.0000  0.0000  0.0042  0.0000  0.0000  0.0354  0.0000  0.0036  0.0000 </r>
+       </set>
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+       <set comment="band 2">
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+       <set comment="band 7">
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+       <set comment="band 10">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
+        <r>  0.0039  0.0040  0.0347  0.0120  0.0022  0.0077  0.0001  0.0437  0.0003 </r>
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+       <set comment="band 19">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       </set>
+       <set comment="band 34">
+        <r>  0.0004  0.0034  0.0359  0.0017  0.0096  0.0583  0.0228  0.0517  0.0007 </r>
+       </set>
+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0007  0.0018  0.0008  0.0010  0.0230  0.0063  0.0207  0.0186  0.0167 </r>
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+       <set comment="band 37">
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+       </set>
+      </set>
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+       <set comment="band 3">
+        <r>  0.0000  0.3525  0.2615  0.3740  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
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+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
+        <r>  0.0325  0.0555  0.0453  0.0015  0.0668  0.0171  0.0060  0.0274  0.0001 </r>
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+       <set comment="band 12">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 22">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.0000  0.4805  0.0683  0.4392  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0558  0.0117  0.0005  0.0574  0.0018  0.0000  0.0015  0.0002  0.0036 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0732  0.0560  0.0012  0.0033  0.0083  0.0001  0.0054  0.0000  0.0028 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0410  0.0007  0.0955  0.0041  0.0000  0.0070  0.0070  0.0125  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0665  0.0011  0.0410  0.0074  0.0001  0.0023  0.0410  0.0048  0.0003 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0328  0.0876  0.0021  0.0039  0.0044  0.0000  0.0059  0.0001  0.0525 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0002  0.0214  0.0458  0.0640  0.0017  0.0293  0.0104  0.0178  0.0175 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0673  0.0083  0.0214  0.0629  0.0115  0.0264  0.0147  0.0213  0.0192 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.1209  0.0239  0.0188  0.0042  0.0637  0.0107  0.0039  0.0076  0.0002 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0143  0.0112  0.0196  0.0024  0.0054  0.1379  0.0000  0.1082  0.0060 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1125  0.0314  0.0000  0.0026  0.1166  0.0282  0.0069  0.0290  0.0296 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0947  0.0052  0.0241  0.0007  0.0130  0.0000  0.0046  0.0110  0.0994 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1192  0.0031  0.0000  0.0518  0.0767  0.0014  0.0572  0.0156  0.0181 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1571  0.0031  0.0342  0.0124  0.0117  0.0024  0.0000  0.0548  0.0322 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1308  0.0713  0.0001  0.0265  0.0013  0.0025  0.0095  0.0096  0.0177 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0029  0.0104  0.0241  0.0437  0.0020  0.0076  0.0000  0.0386  0.0038 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1674  0.0057  0.0013  0.0117  0.0011  0.0003  0.0333  0.0350  0.0028 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0307  0.0100  0.0168  0.0301  0.0171  0.0176  0.1812  0.0316  0.0246 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0001  0.0193  0.0000  0.0000  0.0247  0.0965  0.0605  0.0089  0.0170 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0221  0.0014  0.0007  0.0282  0.0050  0.0687  0.0107  0.0040  0.0507 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0008  0.0023  0.0056  0.0480  0.0633  0.0002  0.0077  0.0124  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0058  0.0347  0.0043  0.0006  0.0000  0.0092  0.0105  0.0069  0.0183 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0049  0.0311  0.0125  0.0580  0.0573  0.0132  0.0219  0.0189  0.0001 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0003  0.0484  0.0070  0.0000  0.0006  0.0000  0.0118  0.0086  0.0172 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0264  0.0016  0.1077  0.0027  0.0008  0.0002  0.0042  0.0024  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0028  0.0043  0.0301  0.0176  0.0180  0.0079  0.0346  0.0002  0.0101 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0154  0.0002  0.0029  0.0089  0.0008  0.0184  0.0007  0.0088  0.0071 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0044  0.0010  0.0692  0.0055  0.0044  0.0252  0.0180  0.0165  0.0012 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0900  0.0728  0.0073  0.0009  0.0087  0.0015  0.0208  0.0013  0.0075 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0085  0.0186  0.0001  0.0192  0.0003  0.0236  0.0042  0.0092  0.0362 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0389  0.0014  0.0316  0.0005  0.0131  0.0540  0.0008  0.1018  0.0046 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0260  0.0279  0.0078  0.0315  0.0010  0.0285  0.0500  0.0036  0.1294 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0075  0.0085  0.0029  0.0069  0.0618  0.0044  0.0100  0.0114  0.0632 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0002  0.0011  0.0000  0.0003  0.0003  0.0109  0.0045  0.0327  0.0054 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0056  0.0017  0.0008  0.0021  0.0394  0.0112  0.0064  0.0016  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 699">
+       <set comment="band 1">
+        <r>  0.0000  0.4136  0.0175  0.5557  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1384  0.8236  0.0255  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4355  0.1464  0.4061  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0609  0.0082  0.0012  0.0568  0.0015  0.0001  0.0015  0.0003  0.0037 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0577  0.0622  0.0033  0.0034  0.0084  0.0003  0.0061  0.0002  0.0036 </r>
+       </set>
+       <set comment="band 6">
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+       </set>
+       <set comment="band 7">
+        <r>  0.0475  0.0000  0.0525  0.0052  0.0003  0.0019  0.0439  0.0059  0.0008 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0488  0.0847  0.0044  0.0055  0.0052  0.0004  0.0035  0.0000  0.0457 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0001  0.0266  0.0386  0.0745  0.0027  0.0254  0.0106  0.0121  0.0205 </r>
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+       <set comment="band 10">
+        <r>  0.0912  0.0011  0.0140  0.0504  0.0168  0.0282  0.0108  0.0221  0.0201 </r>
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+       <set comment="band 11">
+        <r>  0.0832  0.0319  0.0293  0.0056  0.0608  0.0194  0.0056  0.0137  0.0000 </r>
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.1254  0.0211  0.0008  0.0014  0.0985  0.0474  0.0050  0.0489  0.0211 </r>
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+       <set comment="band 14">
+        <r>  0.0770  0.0139  0.0274  0.0014  0.0060  0.0001  0.0114  0.0142  0.0826 </r>
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+       <set comment="band 15">
+        <r>  0.1138  0.0008  0.0023  0.0509  0.0914  0.0005  0.0536  0.0152  0.0077 </r>
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+       <set comment="band 16">
+        <r>  0.1790  0.0034  0.0147  0.0161  0.0200  0.0035  0.0020  0.0745  0.0527 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 22">
+        <r>  0.0176  0.0004  0.0151  0.0718  0.0008  0.0183  0.0000  0.0000  0.0481 </r>
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+       <set comment="band 23">
+        <r>  0.0054  0.0028  0.0001  0.0420  0.0547  0.0234  0.0091  0.0009  0.0000 </r>
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+       <set comment="band 24">
+        <r>  0.0031  0.0062  0.0006  0.0020  0.0029  0.0116  0.0238  0.0048  0.0045 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0093  0.0001  0.0397  0.0378  0.0137  0.0007  0.0157  0.0147  0.0154 </r>
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+       <set comment="band 27">
+        <r>  0.0303  0.0086  0.0763  0.0002  0.0015  0.0065  0.0430  0.0041  0.0025 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0130  0.0040  0.0035  0.0037  0.0000  0.0240  0.0017  0.0078  0.0047 </r>
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+       <set comment="band 30">
+        <r>  0.0075  0.0040  0.0657  0.0047  0.0001  0.0148  0.0086  0.0060  0.0012 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
+        <r>  0.1309  0.0073  0.0073  0.0009  0.0745  0.0619  0.0049  0.0745  0.0147 </r>
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+       <set comment="band 14">
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+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0011  0.0011  0.0000  0.0990  0.0000  0.0535  0.0990  0.0178 </r>
+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
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+       </set>
+       <set comment="band 18">
+        <r>  0.0000  0.0002  0.0002  0.0000  0.0005  0.0000  0.1059  0.0005  0.0353 </r>
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       </set>
+       <set comment="band 22">
+        <r>  0.0042  0.0070  0.0070  0.1194  0.0080  0.0165  0.0127  0.0080  0.0381 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0000  0.0029  0.0029  0.0000  0.0325  0.0000  0.0354  0.0325  0.0118 </r>
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+       <set comment="band 37">
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+        <r>  0.0199  0.0050  0.0070  0.0252  0.1037  0.0013  0.0599  0.0437  0.0295 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3711  0.0001  0.0231  0.0235  0.0001  0.0003  0.0093  0.0118  0.0169 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0640  0.0715  0.0001  0.0430  0.0002  0.0056  0.0039  0.0103  0.0396 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0282  0.0080  0.0245  0.0458  0.0004  0.0105  0.0003  0.0323  0.0057 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.1637  0.0000  0.0123  0.0031  0.0010  0.0030  0.0617  0.0294  0.0009 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0055  0.0418  0.0004  0.0000  0.0143  0.1084  0.0372  0.0251  0.0165 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0010  0.0049  0.0104  0.0010  0.0188  0.0144  0.1530  0.0492  0.0037 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0032  0.0027  0.0081  0.0686  0.0028  0.0292  0.0001  0.0057  0.0766 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0082  0.0135  0.0097  0.0262  0.0843  0.0205  0.0262  0.0012  0.0077 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0035  0.0001  0.0001  0.0024  0.0003  0.0032  0.0041  0.0042  0.0018 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0057  0.0710  0.0106  0.0342  0.0239  0.0194  0.0332  0.0282  0.0045 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0001  0.0192  0.0320  0.0122  0.0202  0.0012  0.0000  0.0005  0.0195 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0070  0.0068  0.0021  0.0279  0.0152  0.0027  0.0158  0.0000  0.0156 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0425  0.0068  0.0739  0.0022  0.0007  0.0057  0.0437  0.0056  0.0005 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0039  0.0000  0.0006  0.0030  0.0000  0.0230  0.0006  0.0132  0.0060 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0008  0.0027  0.1000  0.0025  0.0017  0.0219  0.0086  0.0118  0.0001 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0723  0.0276  0.0254  0.0080  0.0045  0.0052  0.0156  0.0110  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0221  0.0479  0.0002  0.0107  0.0019  0.0007  0.0197  0.0175  0.0169 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0577  0.0274  0.0077  0.0300  0.0137  0.0240  0.0001  0.0439  0.0752 </r>
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+       <set comment="band 34">
+        <r>  0.0001  0.0189  0.0182  0.0344  0.0056  0.0635  0.0369  0.0294  0.0870 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0100  0.0066  0.0081  0.0012  0.0534  0.0169  0.0156  0.0079  0.0246 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0001  0.0028  0.0004  0.0017  0.0043  0.0147  0.0058  0.0443  0.0187 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0088  0.0017  0.0016  0.0000  0.0454  0.0000  0.0082  0.0006  0.0150 </r>
+       </set>
+      </set>
+      <set comment="kpoint 705">
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+       <set comment="band 2">
+        <r>  0.0000  0.2007  0.7502  0.0364  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.3881  0.2112  0.3886  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0502  0.0093  0.0021  0.0615  0.0015  0.0002  0.0016  0.0006  0.0047 </r>
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+       <set comment="band 5">
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+       </set>
+       <set comment="band 6">
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+       <set comment="band 7">
+        <r>  0.0342  0.0002  0.0586  0.0023  0.0004  0.0019  0.0489  0.0051  0.0009 </r>
+       </set>
+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0141  0.0349  0.0270  0.1144  0.0001  0.0080  0.0137  0.0025  0.0236 </r>
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+       <set comment="band 10">
+        <r>  0.1115  0.0006  0.0181  0.0112  0.0260  0.0389  0.0034  0.0318  0.0055 </r>
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+       <set comment="band 11">
+        <r>  0.0589  0.0294  0.0368  0.0092  0.0633  0.0246  0.0075  0.0219  0.0000 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0360  0.0211  0.0141  0.0100  0.0072  0.1056  0.0000  0.0780  0.0093 </r>
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+       <set comment="band 13">
+        <r>  0.1587  0.0021  0.0035  0.0052  0.0978  0.0415  0.0005  0.0615  0.0013 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0001  0.0006  0.0151  0.0777  0.0099  0.0022  0.0006  0.0204  0.0579 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 22">
+        <r>  0.0000  0.0272  0.0000  0.0272  0.0000  0.0271  0.0000  0.0271  0.0995 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0060  0.0309  0.0215  0.0309  0.0891  0.0016  0.0287  0.0016  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0034  0.0000  0.0034  0.0000  0.0032  0.0000  0.0032  0.0062 </r>
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+       <set comment="band 25">
+        <r>  0.0048  0.0445  0.0243  0.0445  0.0353  0.0214  0.0316  0.0214  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0093  0.0071  0.0181  0.0071  0.0301  0.0023  0.0129  0.0023  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0313  0.0000  0.0313  0.0000  0.0003  0.0000  0.0003  0.0267 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0454  0.0044  0.0742  0.0044  0.0008  0.0061  0.0470  0.0061  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0011  0.0000  0.0011  0.0000  0.0186  0.0000  0.0186  0.0065 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0011  0.0068  0.1236  0.0068  0.0028  0.0194  0.0056  0.0194  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0098  0.0000  0.0098  0.0000  0.0137  0.0000  0.0137  0.0063 </r>
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+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0732  0.0000  0.0732  0.0000  0.0017  0.0000  0.0017  0.1773 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0220  0.0006  0.0251  0.0006  0.0179  0.0773  0.0250  0.0773  0.0000 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0215  0.0001  0.0097  0.0001  0.0904  0.0143  0.0289  0.0143  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0001  0.0000  0.0001  0.0000  0.0212  0.0000  0.0212  0.0005 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0041  0.0000  0.0041  0.0000  0.0083  0.0000  0.0083  0.0576 </r>
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+      </set>
+      <set comment="kpoint 708">
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+        <r>  0.0000  0.4643  0.0030  0.5196  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
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+       <set comment="band 4">
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+       <set comment="band 5">
+        <r>  0.0864  0.0457  0.0070  0.0005  0.0074  0.0003  0.0065  0.0000  0.0016 </r>
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+       <set comment="band 6">
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+       <set comment="band 7">
+        <r>  0.0387  0.0002  0.0605  0.0012  0.0003  0.0029  0.0486  0.0040  0.0001 </r>
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
+        <r>  0.0621  0.0213  0.0363  0.0147  0.0628  0.0238  0.0078  0.0227  0.0000 </r>
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+       <set comment="band 12">
+        <r>  0.0090  0.0218  0.0032  0.0154  0.0026  0.1289  0.0000  0.1137  0.0108 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
+        <r>  0.0008  0.0036  0.0164  0.0121  0.1190  0.0000  0.0629  0.0429  0.0204 </r>
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+       <set comment="band 16">
+        <r>  0.4722  0.0032  0.0133  0.0167  0.0045  0.0001  0.0216  0.0007  0.0033 </r>
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+       <set comment="band 17">
+        <r>  0.0159  0.0689  0.0001  0.0601  0.0000  0.0086  0.0006  0.0101  0.0679 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0000  0.0023  0.0034  0.0057  0.0154  0.0071  0.1035  0.0312  0.0000 </r>
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+       <set comment="band 22">
+        <r>  0.0008  0.0016  0.0026  0.0201  0.0030  0.0184  0.0000  0.0332  0.0482 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 36">
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+       <set comment="band 28">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0000  0.0059  0.0059  0.0000  0.0347  0.0000  0.0068  0.0347  0.0023 </r>
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+       <set comment="band 37">
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+        <r>  0.0001  0.0372  0.0447  0.0055  0.0048  0.0068  0.0000  0.0038  0.0070 </r>
+       </set>
+       <set comment="band 14">
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+       </set>
+       <set comment="band 15">
+        <r>  0.0608  0.0187  0.0240  0.0478  0.0009  0.0008  0.0040  0.0044  0.0097 </r>
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+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0028  0.0111  0.0253  0.0012  0.0059  0.0000  0.0028  0.0003  0.0029 </r>
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+       <set comment="band 18">
+        <r>  0.0672  0.0088  0.0009  0.0001  0.0012  0.0018  0.0000  0.0023  0.0017 </r>
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+       <set comment="band 19">
+        <r>  0.4961  0.0039  0.0005  0.0390  0.0016  0.0019  0.0015  0.0019  0.0029 </r>
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+       <set comment="band 20">
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+       </set>
+       <set comment="band 21">
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+       <set comment="band 22">
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+       </set>
+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0001  0.0029  0.0075  0.0000  0.0233  0.0011  0.0633  0.0074  0.0195 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0002  0.0189  0.0012  0.0002  0.0000  0.0028  0.0029  0.0121  0.0229 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 32">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+        <r>  0.0949  0.0000  0.0000  0.0185  0.0004  0.0000  0.0458  0.0000  0.0016 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0687  0.0813  0.0000  0.0172  0.0097  0.0000  0.0053  0.0000  0.0325 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0000  0.0000  0.0809  0.0000  0.0000  0.0828  0.0000  0.0343  0.0000 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0031  0.0252  0.0000  0.1166  0.0005  0.0000  0.0301  0.0000  0.0583 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.1430  0.0425  0.0000  0.0023  0.0699  0.0000  0.0002  0.0000  0.0052 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0000  0.0000  0.0589  0.0000  0.0000  0.1225  0.0000  0.0885  0.0000 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1260  0.0589  0.0000  0.0000  0.0645  0.0000  0.0055  0.0000  0.0401 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.1880  0.0010  0.0000  0.0631  0.0444  0.0000  0.0365  0.0000  0.0060 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.1626  0.0017  0.0000  0.0022  0.1025  0.0000  0.0038  0.0000  0.1348 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0000  0.0000  0.0036  0.0000  0.0000  0.0107  0.0000  0.2176  0.0000 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.2382  0.0356  0.0000  0.0006  0.0001  0.0000  0.0373  0.0000  0.0337 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0000  0.0000  0.0581  0.0000  0.0000  0.0335  0.0000  0.0002  0.0000 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0075  0.0211  0.0000  0.0651  0.0579  0.0000  0.0333  0.0000  0.0077 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0736  0.0159  0.0000  0.0818  0.0201  0.0000  0.2026  0.0000  0.0065 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0836  0.0188  0.0000  0.0048  0.0029  0.0000  0.0280  0.0000  0.0089 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0000  0.0000  0.0011  0.0000  0.0000  0.1760  0.0000  0.0584  0.0000 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0000  0.0000  0.0009  0.0000  0.0000  0.0345  0.0000  0.0253  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0206  0.0025  0.0000  0.0810  0.0035  0.0000  0.0551  0.0000  0.0543 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0007  0.0829  0.0000  0.0468  0.0846  0.0000  0.0006  0.0000  0.0599 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0000  0.1119  0.0000  0.0000  0.0001  0.0000  0.0009  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0045  0.0006  0.0000  0.0010  0.0015  0.0000  0.0347  0.0000  0.0003 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0000  0.0777  0.0000  0.0000  0.0385  0.0000  0.0107  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0360  0.0479  0.0000  0.0004  0.0096  0.0000  0.0357  0.0000  0.0102 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0190  0.0239  0.0000  0.0222  0.0046  0.0000  0.0034  0.0000  0.0021 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0449  0.0673  0.0000  0.0022  0.0375  0.0000  0.0119  0.0000  0.0008 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0000  0.0976  0.0000  0.0000  0.1070  0.0000  0.0570  0.0000 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0715  0.0011  0.0000  0.0000  0.0619  0.0000  0.0526  0.0000  0.0012 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0359  0.0354  0.0000  0.0146  0.0112  0.0000  0.0015  0.0000  0.1977 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0000  0.0045  0.0000  0.0000  0.0026  0.0000  0.1123  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0000  0.0016  0.0000  0.0000  0.0189  0.0000  0.0362  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0076  0.0023  0.0000  0.0000  0.0014  0.0000  0.0305  0.0000  0.0429 </r>
+       </set>
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+       <set comment="band 2">
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+       <set comment="band 3">
+        <r>  0.0000  0.5649  0.0378  0.3852  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0189  0.0002  0.1166  0.0034  0.0001  0.0034  0.0039  0.0205  0.0001 </r>
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
+        <r>  0.1091  0.0608  0.0059  0.0001  0.0703  0.0047  0.0011  0.0021  0.0016 </r>
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0507  0.0295  0.0030  0.0125  0.0003  0.0120  0.0475  0.0023  0.0010 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.0101  0.0011  0.0012  0.0437  0.0113  0.0946  0.0001  0.0219  0.0007 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0290  0.0302  0.0228  0.0053  0.0005  0.0177  0.0172  0.0065  0.0016 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0142  0.0003  0.0022  0.0762  0.0046  0.0479  0.0038  0.0001  0.0224 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0032  0.0555  0.0027  0.0447  0.0498  0.0036  0.0085  0.0190  0.0477 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0025  0.0009  0.0000  0.0040  0.0053  0.0291  0.0663  0.0125  0.0461 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0166  0.0002  0.0293  0.0043  0.0002  0.0193  0.0077  0.0008  0.0065 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0039  0.0020  0.0913  0.0001  0.0002  0.0167  0.0038  0.0006  0.0017 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0031  0.0260  0.0018  0.0006  0.0112  0.0223  0.0510  0.0009  0.0020 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0241  0.0485  0.0004  0.0003  0.0001  0.0100  0.0003  0.0028  0.0013 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0121  0.0000  0.0522  0.0137  0.0025  0.0009  0.0001  0.0035  0.0003 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0001  0.0638  0.0372  0.0068  0.0139  0.0001  0.0036  0.0154  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0469  0.0000  0.0187  0.0072  0.0025  0.0585  0.0055  0.0008  0.0118 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0295  0.0523  0.0044  0.0036  0.0673  0.0029  0.0068  0.0242  0.0173 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0140  0.0000  0.0528  0.0095  0.0060  0.0279  0.0172  0.0778  0.0105 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0512  0.0250  0.0000  0.0134  0.0029  0.0031  0.0123  0.0279  0.1670 </r>
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+       <set comment="band 36">
+        <r>  0.0187  0.0000  0.0003  0.0003  0.0163  0.0047  0.0345  0.0004  0.0034 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0003  0.0000  0.0008  0.0002  0.0014  0.0010  0.0137  0.0461  0.0071 </r>
+       </set>
+      </set>
+      <set comment="kpoint 740">
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+       <set comment="band 2">
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+       <set comment="band 3">
+        <r>  0.0000  0.3795  0.2542  0.3540  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.0756  0.0023  0.0013  0.0520  0.0005  0.0000  0.0012  0.0003  0.0034 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
+        <r>  0.0102  0.0178  0.0170  0.1077  0.0009  0.0119  0.0169  0.0018  0.0469 </r>
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+       <set comment="band 10">
+        <r>  0.0595  0.0117  0.0235  0.0151  0.0180  0.0605  0.0035  0.0230  0.0104 </r>
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+       <set comment="band 11">
+        <r>  0.0328  0.0666  0.0360  0.0015  0.0715  0.0165  0.0040  0.0227  0.0000 </r>
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 21">
+        <r>  0.0028  0.0021  0.0036  0.0990  0.0022  0.0886  0.0007  0.0041  0.0007 </r>
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
+        <r>  0.0328  0.0004  0.0013  0.0199  0.0140  0.0026  0.0088  0.0015  0.0138 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0047  0.0451  0.0077  0.0115  0.0001  0.0053  0.0336  0.0011  0.0067 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0738  0.0606  0.0259  0.0005  0.0161  0.0034  0.0020  0.0056  0.0006 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0222  0.0015  0.0625  0.0047  0.0031  0.1009  0.0026  0.0242  0.0072 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0001  0.0113  0.0251  0.0092  0.0038  0.0035  0.0000  0.1016  0.0239 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0728  0.0167  0.0018  0.0275  0.0144  0.0072  0.0530  0.0008  0.0896 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0018  0.0238  0.0031  0.0112  0.0422  0.0000  0.0093  0.0306  0.0875 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0019  0.0000  0.0012  0.0101  0.0065  0.0056  0.0066  0.0153 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0019  0.0000  0.0003  0.0007  0.0132  0.0177  0.0005  0.0085  0.0032 </r>
+       </set>
+      </set>
+      <set comment="kpoint 743">
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+       <set comment="band 2">
+        <r>  0.0000  0.1032  0.8687  0.0155  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
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+       </set>
+       <set comment="band 4">
+        <r>  0.0657  0.0057  0.0006  0.0566  0.0012  0.0000  0.0015  0.0001  0.0039 </r>
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+       <set comment="band 5">
+        <r>  0.0511  0.0676  0.0018  0.0035  0.0086  0.0001  0.0069  0.0001  0.0045 </r>
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
+        <r>  0.0676  0.0784  0.0022  0.0064  0.0061  0.0003  0.0026  0.0000  0.0406 </r>
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0230  0.0095  0.0349  0.0028  0.0046  0.1105  0.0000  0.0862  0.0042 </r>
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+       <set comment="band 13">
+        <r>  0.1367  0.0342  0.0039  0.0010  0.0752  0.0264  0.0048  0.0251  0.0284 </r>
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+       <set comment="band 14">
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+       <set comment="band 15">
+        <r>  0.1463  0.0001  0.0034  0.0606  0.0954  0.0005  0.0468  0.0001  0.0001 </r>
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+       <set comment="band 16">
+        <r>  0.1101  0.0002  0.0119  0.0014  0.0433  0.0085  0.0043  0.0982  0.0575 </r>
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0032  0.0025  0.0074  0.0308  0.0283  0.1122  0.0258  0.0118  0.0011 </r>
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
+        <r>  0.0098  0.0019  0.0211  0.0060  0.0005  0.0023  0.0076  0.0036  0.0095 </r>
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+       <set comment="band 27">
+        <r>  0.0098  0.0045  0.1023  0.0000  0.0001  0.0106  0.0106  0.0034  0.0021 </r>
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+       <set comment="band 28">
+        <r>  0.0047  0.0020  0.0012  0.0026  0.0184  0.0214  0.0441  0.0017  0.0037 </r>
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0000  0.0154  0.0417  0.0128  0.0002  0.0071  0.0104  0.0019  0.0006 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.0570  0.0063  0.0013  0.0611  0.0012  0.0001  0.0017  0.0003  0.0048 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0480  0.0676  0.0047  0.0018  0.0073  0.0003  0.0072  0.0002  0.0046 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0664  0.0002  0.0826  0.0039  0.0002  0.0039  0.0074  0.0089  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0398  0.0011  0.0525  0.0026  0.0005  0.0012  0.0461  0.0048  0.0012 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0630  0.0748  0.0049  0.0023  0.0043  0.0008  0.0010  0.0001  0.0452 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0576  0.0205  0.0077  0.1248  0.0016  0.0005  0.0167  0.0000  0.0328 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0527  0.0105  0.0407  0.0002  0.0202  0.0558  0.0001  0.0352  0.0005 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0612  0.0389  0.0279  0.0094  0.0687  0.0221  0.0057  0.0178  0.0000 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0341  0.0139  0.0232  0.0073  0.0059  0.1052  0.0000  0.0811  0.0061 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1601  0.0146  0.0006  0.0001  0.0894  0.0441  0.0030  0.0507  0.0141 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0242  0.0247  0.0375  0.0125  0.0069  0.0001  0.0073  0.0121  0.0557 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0002  0.0000  0.0048  0.0136  0.1275  0.0028  0.0460  0.0713  0.0257 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3816  0.0004  0.0078  0.0292  0.0069  0.0045  0.0194  0.0142  0.0357 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1244  0.0391  0.0003  0.0427  0.0000  0.0044  0.0062  0.0003  0.0916 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0051  0.0032  0.0194  0.0339  0.0051  0.0248  0.0000  0.0459  0.0002 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0824  0.0412  0.0162  0.0000  0.0031  0.0049  0.0782  0.0529  0.0175 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0366  0.0125  0.0027  0.0006  0.0064  0.0533  0.1116  0.0230  0.0088 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0065  0.0020  0.0119  0.0256  0.0425  0.0572  0.0743  0.0034  0.0000 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0049  0.0000  0.0141  0.0746  0.0002  0.0025  0.0001  0.0063  0.0567 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0102  0.0001  0.0027  0.0335  0.0578  0.0444  0.0035  0.0001  0.0028 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0795  0.0107  0.0259  0.0154  0.0089  0.0118  0.0171  0.0233 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0018  0.0002  0.0027  0.0004  0.0000  0.0028  0.0393  0.0121  0.0008 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0134  0.0049  0.0341  0.0170  0.0002  0.0297  0.0021  0.0001  0.0449 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0193  0.0101  0.0470  0.0004  0.0023  0.0119  0.0559  0.0086  0.0059 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0184  0.0027  0.0003  0.0115  0.0223  0.0063  0.0220  0.0001  0.0069 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0072  0.0087  0.0123  0.0032  0.0000  0.0222  0.0015  0.0086  0.0044 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0120  0.0113  0.0527  0.0020  0.0001  0.0049  0.0043  0.0009  0.0002 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0155  0.0576  0.0682  0.0015  0.0022  0.0033  0.0017  0.0207  0.0001 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0001  0.0527  0.0004  0.0262  0.0015  0.0037  0.0088  0.0101  0.0124 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.1064  0.0041  0.0091  0.0110  0.0408  0.0265  0.0041  0.0341  0.0049 </r>
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+       <set comment="band 34">
+        <r>  0.0000  0.0093  0.0476  0.0004  0.0128  0.0500  0.0190  0.0337  0.0062 </r>
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+       <set comment="band 35">
+        <r>  0.0152  0.0407  0.0106  0.0524  0.0040  0.0188  0.0351  0.0019  0.1548 </r>
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+       <set comment="band 36">
+        <r>  0.0008  0.0072  0.0025  0.0014  0.0218  0.0071  0.0206  0.0336  0.0200 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0095  0.0002  0.0000  0.0001  0.0381  0.0002  0.0015  0.0250  0.0006 </r>
+       </set>
+      </set>
+      <set comment="kpoint 750">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       <set comment="band 37">
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+       <set comment="band 11">
+        <r>  0.0929  0.0253  0.0184  0.0177  0.0674  0.0125  0.0054  0.0113  0.0000 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0032  0.0082  0.0036  0.0055  0.0012  0.1573  0.0000  0.1448  0.0044 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1914  0.0079  0.0151  0.0019  0.1266  0.0044  0.0014  0.0138  0.0020 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0000  0.0284  0.0208  0.0160  0.0015  0.0142  0.0027  0.0019  0.1041 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0333  0.0000  0.0441  0.0116  0.0667  0.0004  0.0144  0.0295  0.0280 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3697  0.0094  0.0032  0.0255  0.0387  0.0003  0.0597  0.0001  0.0011 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0125  0.0725  0.0000  0.0632  0.0000  0.0020  0.0011  0.0019  0.0786 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1693  0.0021  0.0168  0.0072  0.0001  0.0116  0.0267  0.0290  0.0023 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0631  0.0013  0.0003  0.0152  0.0007  0.0137  0.0316  0.1173  0.0014 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0000  0.0263  0.0000  0.0013  0.0009  0.1375  0.0001  0.0079  0.0137 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0057  0.0006  0.0018  0.0046  0.0395  0.0001  0.2341  0.0107  0.0004 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0008  0.0152  0.0031  0.0511  0.0002  0.0180  0.0000  0.0095  0.1035 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0074  0.0296  0.0173  0.0247  0.0694  0.0108  0.0183  0.0000  0.0047 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0001  0.0486  0.0222  0.0533  0.0303  0.0056  0.0351  0.0117  0.0000 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0012  0.0003  0.0000  0.0007  0.0002  0.0077  0.0009  0.0070  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0089  0.0302  0.0105  0.0001  0.0220  0.0010  0.0060  0.0030  0.0085 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0049  0.0110  0.0000  0.0322  0.0063  0.0025  0.0032  0.0011  0.0212 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0214  0.0049  0.1123  0.0008  0.0005  0.0091  0.0262  0.0080  0.0006 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0016  0.0013  0.0002  0.0051  0.0001  0.0174  0.0002  0.0125  0.0081 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0109  0.0085  0.0873  0.0073  0.0044  0.0133  0.0146  0.0100  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.1077  0.0392  0.0004  0.0089  0.0030  0.0063  0.0389  0.0001  0.0006 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0018  0.0143  0.0003  0.0068  0.0001  0.0131  0.0048  0.0232  0.0079 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0261  0.0185  0.0467  0.0225  0.0082  0.0520  0.0053  0.0647  0.0387 </r>
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+       <set comment="band 34">
+        <r>  0.0001  0.0476  0.0210  0.0616  0.0011  0.0317  0.0188  0.0172  0.1155 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0253  0.0077  0.0067  0.0009  0.0831  0.0033  0.0232  0.0118  0.0201 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0025  0.0036  0.0001  0.0043  0.0049  0.0204  0.0002  0.0211  0.0169 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0062  0.0011  0.0004  0.0007  0.0218  0.0022  0.0049  0.0025  0.0216 </r>
+       </set>
+      </set>
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+       <set comment="band 2">
+        <r>  0.0000  0.1281  0.8094  0.0499  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4156  0.1711  0.4010  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
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+       <set comment="band 5">
+        <r>  0.0690  0.0594  0.0039  0.0002  0.0066  0.0002  0.0066  0.0001  0.0032 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0652  0.0001  0.0839  0.0022  0.0001  0.0049  0.0079  0.0075  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0468  0.0000  0.0543  0.0015  0.0003  0.0020  0.0460  0.0038  0.0003 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0289  0.0669  0.0020  0.0006  0.0020  0.0006  0.0011  0.0000  0.0614 </r>
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+       <set comment="band 9">
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+       <set comment="band 10">
+        <r>  0.0513  0.0078  0.0432  0.0021  0.0203  0.0502  0.0000  0.0400  0.0001 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0657  0.0295  0.0275  0.0149  0.0681  0.0212  0.0061  0.0186  0.0000 </r>
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 33">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 13">
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+       <set comment="band 16">
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+       <set comment="band 27">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0108  0.0060  0.0033  0.0154  0.0127  0.0116  0.0143  0.0193  0.0387 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0562  0.0270  0.0757  0.0014  0.0017  0.0004  0.0002  0.0054  0.0002 </r>
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+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
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+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 7">
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+       </set>
+       <set comment="band 11">
+        <r>  0.0291  0.1163  0.0116  0.0001  0.0796  0.0055  0.0004  0.0059  0.0004 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0178  0.0004  0.0995  0.0000  0.0007  0.0535  0.0000  0.0718  0.0001 </r>
+       </set>
+       <set comment="band 13">
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+       </set>
+       <set comment="band 14">
+        <r>  0.1635  0.0037  0.0000  0.0514  0.0886  0.0000  0.0260  0.0004  0.0193 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0463  0.0010  0.0045  0.0110  0.0228  0.0002  0.0007  0.1390  0.0198 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.2102  0.0008  0.0006  0.0242  0.0668  0.0006  0.0049  0.0578  0.0498 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0027  0.0002  0.0000  0.0000  0.0218  0.0000  0.1126  0.0046  0.0332 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.1915  0.0000  0.0035  0.0090  0.0245  0.0261  0.0043  0.0110  0.0579 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0884  0.0089  0.0230  0.0338  0.0017  0.0523  0.0010  0.0185  0.0397 </r>
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+       <set comment="band 20">
+        <r>  0.0364  0.0103  0.0002  0.0318  0.0413  0.0000  0.0995  0.0171  0.0025 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0002  0.0160  0.0006  0.0296  0.0189  0.0723  0.0308  0.0233  0.0056 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0019  0.0242  0.0198  0.0002  0.0100  0.0207  0.0828  0.0392  0.0195 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0009  0.0135  0.0030  0.1578  0.0206  0.0035  0.0124  0.0061  0.0339 </r>
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+       <set comment="band 24">
+        <r>  0.0267  0.0197  0.0341  0.0005  0.0034  0.0150  0.0005  0.0022  0.0275 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0031  0.0320  0.0475  0.0002  0.0033  0.0026  0.0242  0.0021  0.0225 </r>
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+       <set comment="band 26">
+        <r>  0.0022  0.0059  0.0307  0.0000  0.0001  0.1709  0.0004  0.0004  0.0003 </r>
+       </set>
+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0007  0.0148  0.0029  0.0000  0.0019  0.0096  0.0205  0.0007  0.0045 </r>
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+       <set comment="band 30">
+        <r>  0.0038  0.0318  0.0119  0.0002  0.0004  0.0086  0.0029  0.0062  0.0005 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       </set>
+       <set comment="band 33">
+        <r>  0.0009  0.0047  0.0046  0.0000  0.0059  0.0004  0.0109  0.0099  0.0027 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0406  0.0015  0.0093  0.0007  0.0308  0.0003  0.0009  0.0398  0.0538 </r>
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 8">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
+        <r>  0.0000  0.0262  0.0262  0.0000  0.0006  0.0000  0.0242  0.0006  0.0081 </r>
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 26">
+        <r>  0.0150  0.0101  0.0351  0.0021  0.0000  0.1185  0.0054  0.0004  0.0031 </r>
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+       <set comment="band 27">
+        <r>  0.0000  0.0006  0.0228  0.0001  0.0001  0.0077  0.0015  0.0000  0.0000 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
+        <r>  0.0015  0.0148  0.0431  0.0013  0.0016  0.0120  0.0005  0.0090  0.0000 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0001  0.0220  0.0029  0.0010  0.0332  0.0017  0.0115  0.0086  0.0124 </r>
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 8">
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+       <set comment="band 16">
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+        <r>  0.0000  0.1479  0.8227  0.0168  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4629  0.1420  0.3828  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0616  0.0041  0.0006  0.0610  0.0009  0.0000  0.0018  0.0002  0.0050 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0420  0.0729  0.0027  0.0019  0.0075  0.0001  0.0082  0.0002  0.0056 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0483  0.0008  0.0977  0.0029  0.0003  0.0030  0.0072  0.0100  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0470  0.0029  0.0426  0.0030  0.0007  0.0007  0.0447  0.0040  0.0016 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0841  0.0697  0.0031  0.0038  0.0046  0.0004  0.0006  0.0001  0.0393 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.0711  0.0119  0.0024  0.1223  0.0019  0.0000  0.0164  0.0002  0.0366 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0254  0.0118  0.0490  0.0013  0.0143  0.0709  0.0000  0.0372  0.0000 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0630  0.0517  0.0177  0.0095  0.0777  0.0169  0.0042  0.0121  0.0001 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0245  0.0070  0.0354  0.0046  0.0033  0.1048  0.0000  0.0889  0.0033 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1612  0.0268  0.0041  0.0059  0.0672  0.0233  0.0039  0.0254  0.0215 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.0539  0.0171  0.0334  0.0101  0.0243  0.0094  0.0034  0.0396  0.0338 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.2415  0.0029  0.0122  0.0015  0.0208  0.0105  0.0003  0.0649  0.0585 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.1366  0.0001  0.0005  0.0369  0.1334  0.0000  0.0562  0.0154  0.0002 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0785  0.0173  0.0016  0.0561  0.0011  0.0232  0.0046  0.0330  0.0753 </r>
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+       <set comment="band 18">
+        <r>  0.0737  0.0018  0.0103  0.0000  0.0044  0.0205  0.0003  0.0539  0.0337 </r>
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+       <set comment="band 19">
+        <r>  0.0401  0.0550  0.0093  0.0066  0.0017  0.0073  0.0659  0.0375  0.0437 </r>
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+       <set comment="band 20">
+        <r>  0.0470  0.0022  0.0012  0.0030  0.0065  0.0460  0.1292  0.0058  0.0024 </r>
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0211  0.0068  0.0092  0.0121  0.0156  0.0006  0.0001  0.0013  0.0231 </r>
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+       <set comment="band 23">
+        <r>  0.0074  0.0180  0.0068  0.1069  0.0347  0.0399  0.0111  0.0027  0.0006 </r>
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+       <set comment="band 24">
+        <r>  0.0038  0.0519  0.0034  0.0007  0.0027  0.0147  0.0037  0.0102  0.0412 </r>
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+       <set comment="band 25">
+        <r>  0.0023  0.0037  0.0047  0.0053  0.0034  0.0373  0.0459  0.0067  0.0488 </r>
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+       <set comment="band 26">
+        <r>  0.0110  0.0001  0.0237  0.0061  0.0003  0.0137  0.0096  0.0066  0.0087 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0063  0.0038  0.0718  0.0000  0.0002  0.0183  0.0152  0.0068  0.0036 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0056  0.0075  0.0008  0.0015  0.0190  0.0188  0.0393  0.0017  0.0025 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0218  0.0281  0.0001  0.0049  0.0030  0.0098  0.0000  0.0043  0.0036 </r>
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+       <set comment="band 30">
+        <r>  0.0002  0.0084  0.0452  0.0117  0.0009  0.0015  0.0039  0.0002  0.0003 </r>
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+       <set comment="band 31">
+        <r>  0.0079  0.0785  0.0442  0.0004  0.0038  0.0009  0.0008  0.0096  0.0002 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0160  0.0118  0.0072  0.0216  0.0001  0.0319  0.0064  0.0041  0.0100 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0602  0.0432  0.0325  0.0003  0.0423  0.0192  0.0028  0.0417  0.0025 </r>
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+       <set comment="band 34">
+        <r>  0.0088  0.0039  0.0736  0.0085  0.0144  0.0329  0.0196  0.0446  0.0003 </r>
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+       <set comment="band 35">
+        <r>  0.0529  0.0362  0.0005  0.0565  0.0004  0.0014  0.0294  0.0048  0.1585 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0015  0.0120  0.0019  0.0012  0.0191  0.0070  0.0180  0.0168  0.0145 </r>
+       </set>
+       <set comment="band 37">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       </set>
+       <set comment="band 10">
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+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
+        <r>  0.0029  0.0026  0.0125  0.0015  0.0010  0.1571  0.0000  0.1406  0.0012 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.1981  0.0240  0.0011  0.0017  0.1197  0.0065  0.0030  0.0093  0.0170 </r>
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+       <set comment="band 14">
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+       </set>
+       <set comment="band 15">
+        <r>  0.0657  0.0092  0.0274  0.0171  0.0495  0.0037  0.0020  0.0261  0.0545 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.3221  0.0045  0.0002  0.0306  0.0666  0.0002  0.0650  0.0002  0.0024 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0352  0.0611  0.0000  0.0555  0.0000  0.0004  0.0032  0.0001  0.1111 </r>
+       </set>
+       <set comment="band 18">
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+       </set>
+       <set comment="band 19">
+        <r>  0.0805  0.0110  0.0002  0.0006  0.0000  0.0348  0.0327  0.1100  0.0024 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0072  0.0044  0.0045  0.0024  0.0001  0.1132  0.0146  0.0001  0.0060 </r>
+       </set>
+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0001  0.0000  0.0000  0.0803  0.0349  0.0714  0.0035  0.0349  0.0106 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0000  0.0024  0.0024  0.0000  0.0014  0.0000  0.0269  0.0014  0.0090 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       </set>
+       <set comment="band 23">
+        <r>  0.0058  0.0393  0.0220  0.0006  0.0144  0.0180  0.0018  0.0057  0.0768 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0039  0.0165  0.0254  0.0090  0.0090  0.0215  0.0453  0.0079  0.0030 </r>
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+       <set comment="band 25">
+        <r>  0.0044  0.0007  0.0006  0.0060  0.0019  0.0005  0.0006  0.0005  0.0074 </r>
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+       <set comment="band 26">
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+       </set>
+       <set comment="band 27">
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+       <set comment="band 28">
+        <r>  0.0153  0.0006  0.0009  0.0223  0.0147  0.0007  0.0004  0.0008  0.0084 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0004  0.0037  0.0084  0.0002  0.0000  0.0256  0.0008  0.0192  0.0057 </r>
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+       <set comment="band 30">
+        <r>  0.0154  0.0021  0.0433  0.0016  0.0001  0.0034  0.0056  0.0000  0.0003 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
+        <r>  0.0075  0.0586  0.0017  0.0100  0.0345  0.0002  0.0003  0.0002  0.0539 </r>
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 7">
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+       <set comment="band 10">
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+       <set comment="band 12">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 20">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 33">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 19">
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+       </set>
+       <set comment="band 17">
+        <r>  0.0169  0.0000  0.0136  0.0034  0.0049  0.0703  0.0001  0.0472  0.0007 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0011  0.0330  0.0025  0.0143  0.0175  0.0003  0.1133  0.0084  0.0698 </r>
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+       <set comment="band 19">
+        <r>  0.1552  0.0015  0.0031  0.0119  0.0077  0.0014  0.0024  0.0005  0.0893 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0456  0.0115  0.0083  0.0418  0.0074  0.0203  0.1135  0.0121  0.0128 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0023  0.0096  0.0277  0.0718  0.0049  0.0377  0.0346  0.0050  0.0117 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0133  0.0284  0.0068  0.0000  0.0033  0.0001  0.0745  0.0000  0.0053 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0173  0.0316  0.0035  0.1330  0.0172  0.0034  0.0123  0.0026  0.0207 </r>
+       </set>
+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0046  0.0035  0.0116  0.0025  0.0085  0.0292  0.0357  0.0111  0.0398 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0045  0.0015  0.0647  0.0009  0.0001  0.1067  0.0062  0.0048  0.0002 </r>
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+       <set comment="band 27">
+        <r>  0.0008  0.0001  0.0164  0.0012  0.0020  0.0073  0.0221  0.0000  0.0001 </r>
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+       <set comment="band 28">
+        <r>  0.0004  0.0546  0.0023  0.0060  0.0052  0.0058  0.0180  0.0009  0.0029 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0020  0.0223  0.0004  0.0000  0.0002  0.0193  0.0097  0.0027  0.0018 </r>
+       </set>
+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 9">
+        <r>  0.0589  0.0017  0.0017  0.1224  0.0002  0.0000  0.0168  0.0002  0.0503 </r>
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+       <set comment="band 10">
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+        <r>  0.0159  0.0526  0.0023  0.1146  0.0135  0.0051  0.0139  0.0020  0.0093 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0080  0.0070  0.0002  0.0065  0.0027  0.0480  0.0025  0.0061  0.0475 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0056  0.0007  0.0003  0.0064  0.0059  0.0499  0.0326  0.0051  0.0567 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0043  0.0004  0.0661  0.0012  0.0007  0.0274  0.0159  0.0161  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0004  0.0386  0.0005  0.0011  0.0159  0.0055  0.0011  0.0004 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0058  0.0011  0.0004  0.0082  0.0298  0.0331  0.0031  0.0002 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0108  0.0603  0.0030  0.0001  0.0072  0.0038  0.0052  0.0008  0.0003 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0191  0.0023  0.0188  0.0187  0.0027  0.0000  0.0021  0.0001  0.0013 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0017  0.0546  0.0126  0.0022  0.0045  0.0006  0.0127  0.0035  0.0031 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0115  0.0005  0.0909  0.0055  0.0000  0.0532  0.0033  0.0013  0.0020 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0248  0.0857  0.0119  0.0003  0.0492  0.0004  0.0052  0.0196  0.0078 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0252  0.0067  0.0629  0.0126  0.0192  0.0029  0.0166  0.0690  0.0021 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0050  0.0300  0.0060  0.0194  0.0096  0.0117  0.0011  0.0008  0.0422 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0680  0.0133  0.0090  0.0427  0.0009  0.0013  0.0226  0.0356  0.1003 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0038  0.0014  0.0077  0.0033  0.0005  0.0013  0.0181  0.0298  0.0194 </r>
+       </set>
+      </set>
+      <set comment="kpoint 807">
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+        <r>  0.0000  0.2449  0.0829  0.6592  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
+        <r>  0.0000  0.3240  0.6599  0.0035  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.4185  0.2446  0.3245  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0658  0.0014  0.0006  0.0609  0.0003  0.0000  0.0018  0.0002  0.0052 </r>
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+       <set comment="band 5">
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+       <set comment="band 6">
+        <r>  0.0557  0.0145  0.0878  0.0034  0.0018  0.0014  0.0043  0.0089  0.0001 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0106  0.0201  0.0367  0.0007  0.0023  0.0001  0.0421  0.0036  0.0067 </r>
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+       <set comment="band 8">
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+       </set>
+       <set comment="band 9">
+        <r>  0.0764  0.0039  0.0018  0.1208  0.0007  0.0000  0.0146  0.0003  0.0410 </r>
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+       <set comment="band 10">
+        <r>  0.0163  0.0197  0.0357  0.0016  0.0181  0.0892  0.0000  0.0294  0.0000 </r>
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+       <set comment="band 11">
+        <r>  0.0254  0.0717  0.0233  0.0042  0.0941  0.0143  0.0025  0.0217  0.0000 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0379  0.0005  0.0448  0.0065  0.0000  0.0873  0.0001  0.0763  0.0025 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0942  0.0174  0.0223  0.0058  0.0407  0.0178  0.0054  0.0512  0.0242 </r>
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+       <set comment="band 15">
+        <r>  0.3823  0.0001  0.0038  0.0140  0.0034  0.0107  0.0111  0.0427  0.0492 </r>
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+       <set comment="band 16">
+        <r>  0.0141  0.0058  0.0049  0.0062  0.1664  0.0002  0.0298  0.0791  0.0025 </r>
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+       <set comment="band 17">
+        <r>  0.0090  0.0000  0.0006  0.0242  0.0203  0.0777  0.0000  0.0725  0.0030 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0437  0.0312  0.0234  0.0013  0.0045  0.0002  0.0562  0.0011  0.0003 </r>
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+       <set comment="band 19">
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+       <set comment="band 20">
+        <r>  0.0231  0.0000  0.0034  0.0018  0.0075  0.0094  0.1794  0.0008  0.0108 </r>
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+       <set comment="band 21">
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+       <set comment="band 22">
+        <r>  0.0095  0.0110  0.0215  0.0049  0.0127  0.0006  0.0341  0.0009  0.0002 </r>
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0192  0.0008  0.0003  0.0095  0.0053  0.0371  0.0019  0.0063  0.0436 </r>
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+       <set comment="band 25">
+        <r>  0.0015  0.0033  0.0020  0.0011  0.0120  0.0173  0.0683  0.0121  0.0410 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0137  0.0070  0.0330  0.0045  0.0000  0.1089  0.0116  0.0050  0.0035 </r>
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
+        <r>  0.0009  0.0020  0.0006  0.0004  0.0000  0.0111  0.0162  0.0073  0.0090 </r>
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 30">
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+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
+        <r>  0.0101  0.0077  0.0007  0.0154  0.0003  0.0067  0.0166  0.0000  0.0329 </r>
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 24">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 29">
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+       </set>
+      </set>
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+        <r>  0.0000  0.4563  0.0010  0.5295  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 2">
+        <r>  0.0000  0.0332  0.9380  0.0162  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.4977  0.0484  0.4415  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.0371  0.0105  0.0001  0.0697  0.0010  0.0000  0.0019  0.0000  0.0079 </r>
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+       <set comment="band 5">
+        <r>  0.0679  0.0651  0.0005  0.0000  0.0056  0.0000  0.0075  0.0000  0.0040 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0234  0.0000  0.1239  0.0004  0.0001  0.0046  0.0052  0.0079  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0800  0.0002  0.0243  0.0012  0.0004  0.0007  0.0472  0.0014  0.0002 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0316  0.0623  0.0002  0.0022  0.0015  0.0001  0.0007  0.0000  0.0586 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.1324  0.0308  0.0007  0.1080  0.0046  0.0000  0.0143  0.0001  0.0127 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
+        <r>  0.0030  0.0023  0.0128  0.0019  0.0008  0.1503  0.0000  0.1415  0.0009 </r>
+       </set>
+       <set comment="band 13">
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+       <set comment="band 14">
+        <r>  0.0017  0.0185  0.0640  0.0151  0.0011  0.0014  0.0009  0.0159  0.0217 </r>
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+       <set comment="band 15">
+        <r>  0.0772  0.0253  0.0187  0.0261  0.0476  0.0046  0.0007  0.0174  0.0472 </r>
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+       <set comment="band 16">
+        <r>  0.3696  0.0006  0.0001  0.0124  0.0841  0.0006  0.0559  0.0009  0.0023 </r>
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+       <set comment="band 17">
+        <r>  0.0153  0.0325  0.0006  0.0640  0.0000  0.0136  0.0005  0.0171  0.1559 </r>
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+       <set comment="band 18">
+        <r>  0.0175  0.0100  0.0028  0.0012  0.0002  0.0850  0.0000  0.1280  0.0220 </r>
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+       <set comment="band 19">
+        <r>  0.1367  0.0310  0.0050  0.0009  0.0013  0.0003  0.1161  0.0001  0.0103 </r>
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0010  0.0032  0.0235  0.0055  0.0044  0.0475  0.0184  0.0004  0.0039 </r>
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+       <set comment="band 25">
+        <r>  0.0027  0.0296  0.0026  0.0012  0.0090  0.0040  0.0023  0.0000  0.0259 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
+        <r>  0.0070  0.0020  0.0744  0.0034  0.0029  0.0076  0.0007  0.0187  0.0000 </r>
+       </set>
+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
+        <r>  0.0071  0.0000  0.0015  0.0131  0.0034  0.0119  0.0000  0.0043  0.0137 </r>
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+       <set comment="band 30">
+        <r>  0.0004  0.0010  0.0245  0.0051  0.0016  0.0019  0.0451  0.0003  0.0003 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
+       <set comment="band 7">
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+       </set>
+       <set comment="band 8">
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+       <set comment="band 9">
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+       </set>
+       <set comment="band 10">
+        <r>  0.0086  0.0028  0.0609  0.0028  0.0061  0.0633  0.0001  0.0633  0.0000 </r>
+       </set>
+       <set comment="band 11">
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+       </set>
+       <set comment="band 12">
+        <r>  0.0000  0.0021  0.0000  0.0021  0.0000  0.1647  0.0000  0.1647  0.0008 </r>
+       </set>
+       <set comment="band 13">
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+       </set>
+       <set comment="band 14">
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+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0560  0.0000  0.0560  0.0000  0.0045  0.0000  0.0045  0.0795 </r>
+       </set>
+       <set comment="band 16">
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+       </set>
+       <set comment="band 17">
+        <r>  0.0000  0.0568  0.0000  0.0568  0.0000  0.0000  0.0000  0.0000  0.1861 </r>
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0000  0.0006  0.0000  0.0006  0.0000  0.0072  0.0000  0.0072  0.0008 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 31">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 31">
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+       <set comment="band 33">
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+       <set comment="band 37">
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+       <set comment="band 6">
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+       <set comment="band 8">
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+       <set comment="band 10">
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+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 26">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 16">
+        <r>  0.4128  0.0002  0.0000  0.0027  0.0858  0.0000  0.0467  0.0000  0.0006 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.0000  0.0000  0.0116  0.0000  0.0000  0.1088  0.0000  0.1257  0.0000 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0057  0.0425  0.0000  0.0606  0.0000  0.0000  0.0000  0.0000  0.2201 </r>
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+       <set comment="band 19">
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+       </set>
+       <set comment="band 20">
+        <r>  0.0000  0.0000  0.0046  0.0000  0.0000  0.0494  0.0000  0.0679  0.0000 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0330  0.0296  0.0000  0.0737  0.0961  0.0000  0.1041  0.0000  0.0017 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0322  0.0465  0.0000  0.0226  0.0013  0.0000  0.1538  0.0000  0.0068 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0012  0.0101  0.0000  0.0257  0.0069  0.0000  0.0110  0.0000  0.1040 </r>
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+       <set comment="band 24">
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+       <set comment="band 25">
+        <r>  0.0058  0.0242  0.0000  0.0001  0.0200  0.0000  0.0000  0.0000  0.0125 </r>
+       </set>
+       <set comment="band 26">
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+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0000  0.0248  0.0000  0.0000  0.0038  0.0000  0.0430  0.0000 </r>
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+       <set comment="band 28">
+        <r>  0.0000  0.0000  0.0850  0.0000  0.0000  0.0475  0.0000  0.0042  0.0000 </r>
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+       <set comment="band 29">
+        <r>  0.0024  0.0026  0.0000  0.0167  0.0032  0.0000  0.0004  0.0000  0.0264 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0034  0.0006  0.0000  0.0050  0.0016  0.0000  0.0569  0.0000  0.0001 </r>
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 9">
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0031  0.0018  0.0131  0.0024  0.0005  0.1435  0.0000  0.1438  0.0006 </r>
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+       <set comment="band 13">
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+       <set comment="band 14">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 24">
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+       <set comment="band 28">
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+        <r>  0.0060  0.0253  0.0253  0.0056  0.0200  0.0287  0.0138  0.0200  0.0413 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0003  0.0091  0.0091  0.0051  0.0002  0.0599  0.0093  0.0002  0.0280 </r>
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+       <set comment="band 24">
+        <r>  0.0000  0.0071  0.0071  0.0000  0.0233  0.0000  0.0065  0.0233  0.0022 </r>
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+       <set comment="band 25">
+        <r>  0.0000  0.0008  0.0008  0.0000  0.0021  0.0000  0.0294  0.0021  0.0098 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0140  0.0104  0.0104  0.0137  0.0042  0.0944  0.0091  0.0042  0.0272 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0036  0.0000  0.0507  0.0036  0.0169 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0115  0.0181  0.0181  0.0060  0.0149  0.0093  0.0005  0.0149  0.0015 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0114  0.0114  0.0000  0.0109  0.0000  0.0024  0.0109  0.0008 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0237  0.0237  0.0000  0.0018  0.0000  0.0029  0.0018  0.0010 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0005  0.0196  0.0196  0.0075  0.0054  0.0286  0.0001  0.0054  0.0004 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0026  0.0007  0.0007  0.0113  0.0002  0.0011  0.0019  0.0002  0.0056 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0721  0.0721  0.0000  0.0031  0.0000  0.0022  0.0031  0.0007 </r>
+       </set>
+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0173  0.0474  0.0474  0.1395  0.0015  0.0157  0.0297  0.0015  0.0890 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0446  0.0446  0.0000  0.0276  0.0000  0.0300  0.0276  0.0100 </r>
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+       <set comment="band 37">
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+       </set>
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+      <set comment="kpoint 839">
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+       <set comment="band 2">
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+       <set comment="band 3">
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+       <set comment="band 4">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
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+       <set comment="band 9">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0000  0.0021  0.0000  0.0021  0.0000  0.1622  0.0000  0.1622  0.0006 </r>
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+       <set comment="band 14">
+        <r>  0.0565  0.0000  0.0815  0.0000  0.0302  0.0009  0.0018  0.0009  0.0000 </r>
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 21">
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+       <set comment="band 25">
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+       <set comment="band 27">
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+       </set>
+       <set comment="band 30">
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+        <r>  0.0003  0.0011  0.0467  0.0028  0.0027  0.0008  0.0019  0.0011  0.0023 </r>
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+       <set comment="band 33">
+        <r>  0.0020  0.0631  0.0383  0.0001  0.0046  0.0024  0.0025  0.0000  0.0062 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       </set>
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+       <set comment="band 2">
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+       <set comment="band 4">
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+       <set comment="band 7">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 10">
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+       <set comment="band 14">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 19">
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+        <r>  0.3079  0.0104  0.0090  0.0026  0.0562  0.0162  0.0161  0.0246  0.0055 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.1021  0.0022  0.0191  0.0005  0.0232  0.0625  0.0020  0.0864  0.0019 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.0219  0.0000  0.0001  0.1050  0.0019  0.0004  0.0621  0.0000  0.1989 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0038  0.0351  0.0047  0.0017  0.0059  0.0000  0.2067  0.0011  0.1238 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.1246  0.0098  0.0024  0.0855  0.0400  0.0004  0.0183  0.0000  0.0061 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0202  0.0020  0.0110  0.0045  0.0008  0.0046  0.0372  0.0671  0.0015 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0177  0.0244  0.0108  0.0004  0.0335  0.0049  0.1129  0.0110  0.0211 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0039  0.0073  0.0021  0.0045  0.0237  0.0027  0.0019  0.0019  0.0081 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0046  0.0016  0.0011  0.0005  0.1128  0.0002  0.0016  0.0102 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0025  0.0002  0.0047  0.0063  0.0042  0.0412  0.0191  0.0000  0.0574 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0016  0.0003  0.0346  0.0012  0.0012  0.0204  0.0221  0.0343  0.0001 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0001  0.0004  0.0178  0.0000  0.0013  0.0127  0.0002  0.0032  0.0014 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0007  0.0063  0.0012  0.0002  0.0141  0.0161  0.0219  0.0067  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0042  0.0356  0.0005  0.0011  0.0107  0.0067  0.0005  0.0020  0.0000 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0035  0.0016  0.0152  0.0110  0.0068  0.0010  0.0074  0.0010  0.0034 </r>
+       </set>
+       <set comment="band 31">
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+       </set>
+       <set comment="band 32">
+        <r>  0.0011  0.0131  0.0397  0.0057  0.0000  0.0156  0.0002  0.0080  0.0012 </r>
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+       <set comment="band 33">
+        <r>  0.0140  0.0470  0.0285  0.0038  0.0056  0.0005  0.0002  0.0094  0.0001 </r>
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+       <set comment="band 34">
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+       <set comment="band 35">
+        <r>  0.0066  0.0393  0.1356  0.0079  0.0140  0.0053  0.0075  0.0338  0.0011 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0553  0.0389  0.0001  0.1754  0.0000  0.0002  0.0181  0.0031  0.1000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0024  0.0045  0.0514  0.0000  0.0059  0.0038  0.0022  0.0460  0.0019 </r>
+       </set>
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+       <set comment="band 4">
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+       <set comment="band 7">
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+       <set comment="band 9">
+        <r>  0.1566  0.0031  0.0031  0.1039  0.0005  0.0000  0.0070  0.0005  0.0211 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
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+       <set comment="band 13">
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+       <set comment="band 15">
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+       <set comment="band 16">
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+       <set comment="band 17">
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+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+        <r>  0.0028  0.0012  0.0077  0.0054  0.0152  0.0753  0.0043  0.0000  0.0224 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0002  0.0110  0.0032  0.0008  0.0051  0.0059  0.0054  0.0007  0.0249 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0003  0.0003  0.0158  0.0004  0.0038  0.0019  0.0087  0.0280  0.0015 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0019  0.0032  0.0356  0.0007  0.0013  0.0243  0.0059  0.0131  0.0023 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0021  0.0011  0.0000  0.0066  0.0167  0.0144  0.0071  0.0049  0.0038 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0033  0.0048  0.0000  0.0057  0.0060  0.0101  0.0000  0.0064  0.0076 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0024  0.0183  0.0018  0.0000  0.0002  0.0308  0.0009  0.0004 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0109  0.0297  0.0010  0.0099  0.0038  0.0139  0.0022  0.0077  0.0011 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0045  0.0442  0.0128  0.0001  0.0014  0.0131  0.0015  0.0127  0.0007 </r>
+       </set>
+       <set comment="band 33">
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+       </set>
+       <set comment="band 34">
+        <r>  0.0001  0.0018  0.0554  0.0031  0.0004  0.0000  0.0079  0.0264  0.0018 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0212  0.0210  0.0782  0.0403  0.0190  0.0109  0.0139  0.0106  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0038  0.1455  0.0005  0.1305  0.0065  0.0016  0.0005  0.0037  0.0944 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0218  0.0166  0.0252  0.0146  0.0326  0.0092  0.0042  0.0173  0.0001 </r>
+       </set>
+      </set>
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+        <r>  0.0000  0.2985  0.0656  0.6229  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.3083  0.6645  0.0143  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 3">
+        <r>  0.0000  0.3804  0.2571  0.3499  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
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+       <set comment="band 4">
+        <r>  0.0347  0.0027  0.0010  0.0772  0.0004  0.0000  0.0033  0.0002  0.0108 </r>
+       </set>
+       <set comment="band 5">
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+       <set comment="band 6">
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+       <set comment="band 7">
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+       <set comment="band 8">
+        <r>  0.0764  0.0375  0.0080  0.0054  0.0005  0.0003  0.0031  0.0000  0.0425 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.2002  0.0106  0.0044  0.0902  0.0011  0.0001  0.0053  0.0005  0.0115 </r>
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+       <set comment="band 10">
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+       <set comment="band 11">
+        <r>  0.0136  0.0442  0.0195  0.0082  0.1356  0.0144  0.0016  0.0382  0.0000 </r>
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+       <set comment="band 12">
+        <r>  0.0202  0.0006  0.0164  0.0140  0.0012  0.1219  0.0000  0.1083  0.0012 </r>
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+       <set comment="band 13">
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+       </set>
+       <set comment="band 14">
+        <r>  0.0001  0.0363  0.0498  0.0254  0.0017  0.0062  0.0023  0.0048  0.0099 </r>
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+       <set comment="band 15">
+        <r>  0.0748  0.0448  0.0235  0.0140  0.0603  0.0126  0.0011  0.0293  0.0136 </r>
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+       <set comment="band 16">
+        <r>  0.2011  0.0083  0.0201  0.0138  0.0199  0.0348  0.0111  0.0376  0.0030 </r>
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+       <set comment="band 17">
+        <r>  0.2300  0.0059  0.0113  0.0002  0.0418  0.0431  0.0020  0.0516  0.0023 </r>
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+       <set comment="band 18">
+        <r>  0.0050  0.0015  0.0004  0.0988  0.0007  0.0010  0.0641  0.0002  0.2602 </r>
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+       <set comment="band 19">
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+       </set>
+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
+        <r>  0.0000  0.0035  0.0098  0.0021  0.0001  0.0868  0.0014  0.0035  0.0188 </r>
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+       <set comment="band 24">
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+       </set>
+       <set comment="band 25">
+        <r>  0.0020  0.0002  0.0098  0.0044  0.0005  0.0340  0.0046  0.0023  0.0358 </r>
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+       <set comment="band 26">
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+       <set comment="band 27">
+        <r>  0.0005  0.0011  0.0052  0.0001  0.0002  0.0059  0.0289  0.0045  0.0088 </r>
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 31">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+        <r>  0.0336  0.0595  0.0000  0.0191  0.1589  0.0000  0.0014  0.0000  0.0001 </r>
+       </set>
+       <set comment="band 12">
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+       <set comment="band 14">
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+       <set comment="band 15">
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+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
+        <r>  0.0000  0.0000  0.0419  0.0000  0.0000  0.0728  0.0000  0.1018  0.0000 </r>
+       </set>
+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0000  0.0000  0.0164  0.0000  0.0000  0.0099  0.0000  0.1019  0.0000 </r>
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 6">
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+       <set comment="band 20">
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+       <set comment="band 21">
+        <r>  0.0000  0.0033  0.0027  0.0000  0.0537  0.0031  0.0574  0.0558  0.0002 </r>
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+       <set comment="band 22">
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+       <set comment="band 23">
+        <r>  0.0001  0.0017  0.0130  0.0001  0.0002  0.1394  0.0002  0.0077  0.0044 </r>
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+       <set comment="band 24">
+        <r>  0.0016  0.0014  0.0005  0.0054  0.0183  0.0195  0.0010  0.0006  0.0340 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
+        <r>  0.0006  0.0019  0.0130  0.0004  0.0022  0.0152  0.0054  0.0046  0.0033 </r>
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+       <set comment="band 28">
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+       </set>
+       <set comment="band 29">
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+       </set>
+       <set comment="band 30">
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+       <set comment="band 31">
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+       <set comment="band 32">
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+       <set comment="band 33">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 14">
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+       <set comment="band 35">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 10">
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+       </set>
+       <set comment="band 10">
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+       <set comment="band 11">
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+       <set comment="band 12">
+        <r>  0.0035  0.0000  0.0119  0.0051  0.0036  0.1238  0.0000  0.1535  0.0002 </r>
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+       <set comment="band 13">
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+       </set>
+       <set comment="band 14">
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+       </set>
+       <set comment="band 15">
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+       </set>
+       <set comment="band 16">
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+       <set comment="band 17">
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+       </set>
+       <set comment="band 18">
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+       <set comment="band 19">
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+       <set comment="band 20">
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+       <set comment="band 21">
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+       <set comment="band 22">
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+       <set comment="band 23">
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+       <set comment="band 24">
+        <r>  0.0005  0.0028  0.0000  0.0019  0.0172  0.0042  0.0001  0.0009  0.0209 </r>
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+       <set comment="band 25">
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+       <set comment="band 26">
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+       <set comment="band 27">
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+       <set comment="band 28">
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+       <set comment="band 29">
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+       <set comment="band 30">
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+       <set comment="band 34">
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+       <set comment="band 36">
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+       <set comment="band 37">
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+       <set comment="band 22">
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+       <set comment="band 36">
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+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.1638  0.6594  0.1638  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.3297  0.3277  0.3297  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0000  0.0459  0.0000  0.0459  0.0000  0.0000  0.0000  0.0000  0.0285 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0000  0.0153  0.0612  0.0153  0.0001  0.0000  0.0285  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0191  0.0499  0.0499  0.0499  0.0002  0.0002  0.0000  0.0002  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0000  0.0348  0.0000  0.0348  0.0000  0.0000  0.0000  0.0000  0.0439 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0000  0.0116  0.0464  0.0116  0.0000  0.0000  0.0439  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.4026  0.0042  0.0042  0.0042  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0007  0.0046  0.0046  0.0046  0.0886  0.0886  0.0000  0.0886  0.0000 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0000  0.0008  0.0031  0.0008  0.2087  0.0522  0.0000  0.0522  0.0000 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0000  0.0023  0.0000  0.0023  0.0000  0.1565  0.0000  0.1565  0.0000 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0095  0.0052  0.0052  0.0052  0.0057  0.0057  0.0000  0.0057  0.0000 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.2622  0.0250  0.0250  0.0250  0.0092  0.0092  0.0000  0.0092  0.0000 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0922  0.0000  0.0922  0.0000  0.0039  0.0000  0.0039  0.0014 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0000  0.0307  0.1229  0.0307  0.0052  0.0013  0.0014  0.0013  0.0000 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.3530  0.0269  0.0269  0.0269  0.0038  0.0038  0.0000  0.0038  0.0000 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.3806  0.0025  0.0025  0.0025  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0000  0.0009  0.0034  0.0009  0.0001  0.0000  0.5724  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0000  0.0026  0.0000  0.0026  0.0000  0.0000  0.0000  0.0000  0.5724 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0000  0.0002  0.0006  0.0002  0.1586  0.0397  0.0015  0.0397  0.0000 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0000  0.0005  0.0000  0.0005  0.0000  0.1190  0.0000  0.1190  0.0015 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0001  0.0019  0.0019  0.0019  0.0869  0.0869  0.0000  0.0869  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0162  0.0040  0.0059  0.0040  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0121  0.0000  0.0121  0.0059 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0008  0.0034  0.0008  0.0072  0.0018  0.0012  0.0018  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0025  0.0000  0.0025  0.0000  0.0054  0.0000  0.0054  0.0012 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0002  0.0047  0.0047  0.0047  0.0022  0.0022  0.0000  0.0022  0.0000 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0004  0.0014  0.0004  0.0006  0.0002  0.0003  0.0002  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0011  0.0000  0.0011  0.0000  0.0005  0.0000  0.0005  0.0003 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0014  0.0000  0.0014  0.0000  0.0000  0.0000  0.0000  0.0010 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0005  0.0019  0.0005  0.0001  0.0000  0.0010  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0021  0.0000  0.0021  0.0000  0.0000  0.0000  0.0000  0.0002 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0007  0.0028  0.0007  0.0000  0.0000  0.0002  0.0000  0.0000 </r>
+       </set>
+      </set>
+      <set comment="kpoint 888">
+       <set comment="band 1">
+        <r>  0.0000  0.0003  0.0002  0.9866  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 2">
+        <r>  0.0000  0.4912  0.4958  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 3">
+        <r>  0.0000  0.4955  0.4911  0.0005  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 4">
+        <r>  0.0032  0.0000  0.0000  0.0942  0.0000  0.0000  0.0068  0.0000  0.0203 </r>
+       </set>
+       <set comment="band 5">
+        <r>  0.0000  0.0808  0.0808  0.0000  0.0001  0.0000  0.0000  0.0001  0.0000 </r>
+       </set>
+       <set comment="band 6">
+        <r>  0.0000  0.0808  0.0808  0.0000  0.0001  0.0000  0.0000  0.0001  0.0000 </r>
+       </set>
+       <set comment="band 7">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0542  0.0000  0.0181 </r>
+       </set>
+       <set comment="band 8">
+        <r>  0.0040  0.0000  0.0000  0.0632  0.0000  0.0000  0.0113  0.0000  0.0339 </r>
+       </set>
+       <set comment="band 9">
+        <r>  0.4154  0.0000  0.0000  0.0046  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 10">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.3037  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 11">
+        <r>  0.0000  0.0023  0.0023  0.0000  0.1564  0.0000  0.0000  0.1564  0.0000 </r>
+       </set>
+       <set comment="band 12">
+        <r>  0.0000  0.0023  0.0023  0.0000  0.1564  0.0000  0.0000  0.1564  0.0000 </r>
+       </set>
+       <set comment="band 13">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0165  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 14">
+        <r>  0.1860  0.0000  0.0000  0.1276  0.0000  0.0000  0.0001  0.0000  0.0004 </r>
+       </set>
+       <set comment="band 15">
+        <r>  0.0000  0.0928  0.0928  0.0000  0.0039  0.0000  0.0000  0.0039  0.0000 </r>
+       </set>
+       <set comment="band 16">
+        <r>  0.0000  0.0928  0.0928  0.0000  0.0039  0.0000  0.0000  0.0039  0.0000 </r>
+       </set>
+       <set comment="band 17">
+        <r>  0.4324  0.0000  0.0000  0.0605  0.0000  0.0000  0.0001  0.0000  0.0002 </r>
+       </set>
+       <set comment="band 18">
+        <r>  0.3893  0.0000  0.0000  0.0025  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 19">
+        <r>  0.0001  0.0000  0.0000  0.0034  0.0000  0.0000  0.1452  0.0000  0.4356 </r>
+       </set>
+       <set comment="band 20">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.4377  0.0000  0.1459 </r>
+       </set>
+       <set comment="band 21">
+        <r>  0.0000  0.0007  0.0007  0.0000  0.1287  0.0000  0.0000  0.1287  0.0000 </r>
+       </set>
+       <set comment="band 22">
+        <r>  0.0000  0.0007  0.0007  0.0000  0.1287  0.0000  0.0000  0.1287  0.0000 </r>
+       </set>
+       <set comment="band 23">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.2770  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 24">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0025  0.0000  0.0008 </r>
+       </set>
+       <set comment="band 25">
+        <r>  0.0000  0.0001  0.0001  0.0000  0.0079  0.0000  0.0000  0.0079  0.0000 </r>
+       </set>
+       <set comment="band 26">
+        <r>  0.0000  0.0001  0.0001  0.0000  0.0079  0.0000  0.0000  0.0079  0.0000 </r>
+       </set>
+       <set comment="band 27">
+        <r>  0.0000  0.0039  0.0039  0.0000  0.0005  0.0000  0.0000  0.0005  0.0000 </r>
+       </set>
+       <set comment="band 28">
+        <r>  0.0000  0.0039  0.0039  0.0000  0.0005  0.0000  0.0000  0.0005  0.0000 </r>
+       </set>
+       <set comment="band 29">
+        <r>  0.0000  0.0000  0.0000  0.0069  0.0000  0.0000  0.0007  0.0000  0.0020 </r>
+       </set>
+       <set comment="band 30">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 31">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 32">
+        <r>  0.0000  0.0016  0.0016  0.0000  0.0002  0.0000  0.0000  0.0002  0.0000 </r>
+       </set>
+       <set comment="band 33">
+        <r>  0.0000  0.0016  0.0016  0.0000  0.0002  0.0000  0.0000  0.0002  0.0000 </r>
+       </set>
+       <set comment="band 34">
+        <r>  0.0000  0.0000  0.0000  0.0014  0.0000  0.0000  0.0001  0.0000  0.0003 </r>
+       </set>
+       <set comment="band 35">
+        <r>  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 36">
+        <r>  0.0000  0.0002  0.0002  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+       <set comment="band 37">
+        <r>  0.0000  0.0002  0.0002  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 </r>
+       </set>
+      </set>
+     </set>
+    </set>
+   </array>
+  </projected>
+ </calculation>
+ <structure name="finalpos" >
+  <crystal>
+   <varray name="basis" >
+    <v>      -1.78559323       1.78559323       1.78559323 </v>
+    <v>       1.78559323      -1.78559323       1.78559323 </v>
+    <v>       1.78559323       1.78559323      -1.78559323 </v>
+   </varray>
+   <i name="volume">     22.77233614</i>
+   <varray name="rec_basis" >
+    <v>       0.00000000       0.28001898       0.28001898 </v>
+    <v>       0.28001898       0.00000000       0.28001898 </v>
+    <v>       0.28001898       0.28001898       0.00000000 </v>
+   </varray>
+  </crystal>
+  <varray name="positions" >
+   <v>       0.00000000       0.00000000       0.00000000 </v>
+  </varray>
+ </structure>
+</modeling>
diff --git a/tests/data/vasp_outcar/OUTCAR_broken b/tests/data/vasp_outcar/OUTCAR_broken
new file mode 100644
index 0000000..8dbf283
--- /dev/null
+++ b/tests/data/vasp_outcar/OUTCAR_broken
@@ -0,0 +1,1253 @@
+ vasp.5.3.2 13Sep12 (build Mar 19 2013 10:46:17) complex
+
+ executed on             LinuxIFC date 2013.12.05  17:01:31
+ serial version
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ INCAR:
+ POTCAR:  PAW_PBE Ac 06Sep2000
+ POTCAR:  PAW_PBE Ag 06Sep2000
+ POTCAR:  PAW_PBE Ac 06Sep2000
+   VRHFIN =Ac:
+   LEXCH  = PE
+   EATOM  =   812.3392 eV,   59.7052 Ry
+
+   TITEL  = PAW_PBE Ac 06Sep2000
+   LULTRA =        F    use ultrasoft PP ?
+   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
+   RPACOR =    2.000    partial core radius
+   POMASS =  227.028; ZVAL   =   11.000    mass and valenz
+   RCORE  =    2.900    outmost cutoff radius
+   RWIGS  =    2.900; RWIGS  =    1.535    wigner-seitz radius (au A)
+   ENMAX  =  172.237; ENMIN  =  129.178 eV
+   RCLOC  =    2.010    cutoff for local pot
+   LCOR   =        T    correct aug charges
+   LPAW   =        T    paw PP
+   EAUG   =  543.281
+   DEXC   =    -.001
+   RMAX   =    3.513    core radius for proj-oper
+   RAUG   =    1.300    factor for augmentation sphere
+   RDEP   =    2.904    radius for radial grids
+   QCUT   =   -3.558; QGAM   =    7.116    optimization parameters
+
+   Description
+     l     E      TYP  RCUT    TYP  RCUT
+     0   .000     23  2.880
+     0   .000     23  2.880
+     1   .000     23  2.900
+     1   .000     23  2.900
+     2   .000     23  2.900
+     2   .000     23  2.900
+     3   .000     23  2.900
+     3   .100     23  2.900
+  local pseudopotential read in
+  partial core-charges read in
+  atomic valenz-charges read in
+  non local Contribution for L=           0  read in
+    real space projection operators read in
+  non local Contribution for L=           0  read in
+    real space projection operators read in
+  non local Contribution for L=           1  read in
+    real space projection operators read in
+  non local Contribution for L=           1  read in
+    real space projection operators read in
+  non local Contribution for L=           2  read in
+    real space projection operators read in
+  non local Contribution for L=           2  read in
+    real space projection operators read in
+  non local Contribution for L=           3  read in
+    real space projection operators read in
+  non local Contribution for L=           3  read in
+    real space projection operators read in
+    PAW grid and wavefunctions read in
+
+   number of l-projection  operators is LMAX  =           8
+   number of lm-projection operators is LMMAX =          32
+
+ POTCAR:  PAW_PBE Ag 06Sep2000
+   VRHFIN =Ag : s1 d10
+   LEXCH  = PE
+   EATOM  =  1037.4134 eV,   76.2477 Ry
+
+   TITEL  = PAW_PBE Ag 06Sep2000
+   LULTRA =        F    use ultrasoft PP ?
+   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
+   RPACOR =    2.000    partial core radius
+   POMASS =  107.868; ZVAL   =   11.000    mass and valenz
+   RCORE  =    2.400    outmost cutoff radius
+   RWIGS  =    2.840; RWIGS  =    1.503    wigner-seitz radius (au A)
+   ENMAX  =  249.846; ENMIN  =  187.385 eV
+   RCLOC  =    1.962    cutoff for local pot
+   LCOR   =        T    correct aug charges
+   LPAW   =        T    paw PP
+   EAUG   =  412.496
+   DEXC   =    -.047
+   RMAX   =    2.917    core radius for proj-oper
+   RAUG   =    1.300    factor for augmentation sphere
+   RDEP   =    2.416    radius for radial grids
+   QCUT   =   -4.285; QGAM   =    8.570    optimization parameters
+
+   Description
+     l     E      TYP  RCUT    TYP  RCUT
+     2   .000     23  2.400
+     2   .000     23  2.400
+     0   .000     23  2.400
+     0   .000     23  2.400
+     1  -.200     23  2.400
+     1  1.500     23  2.400
+     3   .000      7   .000
+  local pseudopotential read in
+  partial core-charges read in
+  atomic valenz-charges read in
+  non local Contribution for L=           2  read in
+    real space projection operators read in
+  non local Contribution for L=           2  read in
+    real space projection operators read in
+  non local Contribution for L=           0  read in
+    real space projection operators read in
+  non local Contribution for L=           0  read in
+    real space projection operators read in
+  non local Contribution for L=           1  read in
+    real space projection operators read in
+  non local Contribution for L=           1  read in
+    real space projection operators read in
+    PAW grid and wavefunctions read in
+
+   number of l-projection  operators is LMAX  =           6
+   number of lm-projection operators is LMMAX =          18
+
+PAW_PBE Ac 06Sep2000                    :
+ energy of atom  1       EATOM= -812.3392
+ kinetic energy error for atom=    0.0062 (will be added to EATOM!!)
+PAW_PBE Ag 06Sep2000                    :
+ energy of atom  2       EATOM=-1037.4134
+ kinetic energy error for atom=    0.0689 (will be added to EATOM!!)
+
+
+ POSCAR: Ac Ag
+  positions in direct lattice
+  No initial velocities read in
+ exchange correlation table for  LEXCH =        8
+   RHO(1)=    0.500       N(1)  =     2000
+   RHO(2)=  100.500       N(2)  =     4000
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ ion  position               nearest neighbor table
+   1  0.000  0.000  0.000-   2 3.24   2 3.24   2 3.24   2 3.24   2 3.24   2 3.24
+   2  0.500  0.500  0.500-   1 3.24   1 3.24   1 3.24   1 3.24   1 3.24   1 3.24
+
+  LATTYP: Found a face centered cubic cell.
+ ALAT       =     6.4793080000
+
+  Lattice vectors:
+
+ A1 = (   0.0000000000,   3.2396540000,   3.2396540000)
+ A2 = (   3.2396540000,   0.0000000000,   3.2396540000)
+ A3 = (   3.2396540000,   3.2396540000,   0.0000000000)
+
+
+Analysis of symmetry for initial positions (statically):
+=====================================================================
+ Subroutine PRICEL returns:
+ Original cell was already a primitive cell.
+
+
+ Routine SETGRP: Setting up the symmetry group for a
+ face centered cubic supercell.
+
+
+ Subroutine GETGRP returns: Found 48 space group operations
+ (whereof 48 operations were pure point group operations)
+ out of a pool of 48 trial point group operations.
+
+
+The static configuration has the point symmetry O_h .
+
+
+Analysis of symmetry for dynamics (positions and initial velocities):
+=====================================================================
+ Subroutine PRICEL returns:
+ Original cell was already a primitive cell.
+
+
+ Routine SETGRP: Setting up the symmetry group for a
+ face centered cubic supercell.
+
+
+ Subroutine GETGRP returns: Found 48 space group operations
+ (whereof 48 operations were pure point group operations)
+ out of a pool of 48 trial point group operations.
+
+
+The dynamic configuration has the point symmetry O_h .
+
+
+Analysis of magnetic symmetry:
+=====================================================================
+
+ Subroutine MAGSYM returns: Found 48 space group operations
+ (whereof 48 operations were pure point group operations)
+ out of a pool of 48 trial space group operations
+ (whereof 48 operations were pure point group operations)
+ and found also     1 'primitive' translations
+
+
+The magnetic configuration has the point symmetry O_h .
+
+
+ KPOINTS: KPOINTS
+
+Automatic generation of k-mesh.
+Space group operators:
+ irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
+    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
+    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
+    3     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
+    4    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
+    5     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
+    6    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
+    7     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
+    8    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
+    9     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
+   10    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
+   11     1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
+   12    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
+   13     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
+   14    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
+   15     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
+   16    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
+   17     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
+   18    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
+   19     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
+   20    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
+   21     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
+   22    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
+   23     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
+   24    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
+   25     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
+   26    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
+   27     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
+   28    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
+   29     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
+   30    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
+   31     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
+   32    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
+   33     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
+   34    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
+   35     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
+   36    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
+   37     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
+   38    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
+   39     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
+   40    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
+   41     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
+   42    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
+   43     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
+   44    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
+   45     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
+   46    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
+   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
+   48    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
+
+ Subroutine IBZKPT returns following result:
+ ===========================================
+
+ Found    145 irreducible k-points:
+
+ Following reciprocal coordinates:
+            Coordinates               Weight
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+ -0.312500  0.062500  0.000000     24.000000
+ -0.250000  0.062500  0.000000     24.000000
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+ -0.125000  0.062500  0.000000     24.000000
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+ -0.312500  0.500000  0.187500     12.000000
+ -0.250000  0.500000  0.250000      6.000000
+
+ Following cartesian coordinates:
+            Coordinates               Weight
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+ -0.009646  0.009646  0.009646      8.000000
+ -0.019292  0.019292  0.019292      8.000000
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+  0.154337 -0.115753  0.000000     12.000000
+  0.154337 -0.096461 -0.038584     24.000000
+  0.144691 -0.086815 -0.028938     48.000000
+  0.135045 -0.077169 -0.019292     24.000000
+  0.154337 -0.096461 -0.019292     24.000000
+  0.144691 -0.086815 -0.009646     48.000000
+  0.135045 -0.077169  0.000000     24.000000
+  0.154337 -0.096461  0.000000     12.000000
+  0.154337 -0.077169  0.000000      6.000000
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ Dimension of arrays:
+   k-points           NKPTS =    145   k-points in BZ     NKDIM =    145   number of bands    NBANDS=     18
+   number of dos      NEDOS =    301   number of ions     NIONS =      2
+   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     32
+   total plane-waves  NPLWV =  13824
+   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12024
+   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
+   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
+   support grid    NGXF=    48 NGYF=   48 NGZF=   48
+   ions per type =               1   1
+ NGX,Y,Z   is equivalent  to a cutoff of   8.71,  8.71,  8.71 a.u.
+ NGXF,Y,Z  is equivalent  to a cutoff of  17.42, 17.42, 17.42 a.u.
+
+
+ I would recommend the setting:
+   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
+ SYSTEM =  unknown system
+ POSCAR =  Ac Ag
+
+ Startparameter for this run:
+   NWRITE =      2    write-flag & timer
+   PREC   = acc       normal or accurate (medium, high low for compatibility)
+   ISTART =      0    job   : 0-new  1-cont  2-samecut
+   ICHARG =      2    charge: 1-file 2-atom 10-const
+   ISPIN  =      2    spin polarized calculation?
+   LNONCOLLINEAR =      F non collinear calculations
+   LSORBIT =      F    spin-orbit coupling
+   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
+   LASPH  =      F    aspherical Exc in radial PAW
+   METAGGA=      F    non-selfconsistent MetaGGA calc.
+
+ Electronic Relaxation 1
+   ENCUT  =  249.8 eV  18.36 Ry    4.28 a.u.   5.90  5.90  5.90*2*pi/ulx,y,z
+   ENINI  =  249.8     initial cutoff
+   ENAUG  =  543.3 eV  augmentation charge cutoff
+   NELM   =     60;   NELMIN=  5; NELMDL= -5     # of ELM steps
+   EDIFF  = 0.1E-03   stopping-criterion for ELM
+   LREAL  =      F    real-space projection
+   NLSPLINE    = F    spline interpolate recip. space projectors
+   LCOMPAT=      F    compatible to vasp.4.4
+   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
+   LMAXPAW     = -100 max onsite density
+   LMAXMIX     =    2 max onsite mixed and CHGCAR
+   VOSKOWN=      0    Vosko Wilk Nusair interpolation
+   ROPT   =    0.00000   0.00000
+ Ionic relaxation
+   EDIFFG = 0.1E-02   stopping-criterion for IOM
+   NSW    =     60    number of steps for IOM
+   NBLOCK =      1;   KBLOCK =     60    inner block; outer block
+   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
+   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
+   ISIF   =      3    stress and relaxation
+   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
+   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
+   LCORR  =      T    Harris-Foulkes like correction to forces
+
+   POTIM  = 0.5000    time-step for ionic-motion
+   TEIN   =    0.0    initial temperature
+   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
+   SMASS  =  -3.00    Nose mass-parameter (am)
+   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.480E-27a.u.
+   SCALEE = 1.0000    scale energy and forces
+   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
+   PSTRESS=    0.0 pullay stress
+
+  Mass of Ions in am
+   POMASS = 227.03107.87
+  Ionic Valenz
+   ZVAL   =  11.00 11.00
+  Atomic Wigner-Seitz radii
+   RWIGS  =  -1.00 -1.00
+  virtual crystal weights
+   VCA    =   1.00  1.00
+   NELECT =      22.0000    total number of electrons
+   NUPDOWN=      -1.0000    fix difference up-down
+
+ DOS related values:
+   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
+   EFERMI =   0.00
+   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus
+
+ Electronic relaxation 2 (details)
+   IALGO  =     68    algorithm
+   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
+   LSUBROT=      T    optimize rotation matrix (better conditioning)
+   TURBO    =      0    0=normal 1=particle mesh
+   IRESTART =      0    0=no restart 2=restart with 2 vectors
+   NREBOOT  =      0    no. of reboots
+   NMIN     =      0    reboot dimension
+   EREF     =   0.00    reference energy to select bands
+   IMIX   =      4    mixing-type and parameters
+     AMIX     =   0.40;   BMIX     =  1.00
+     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
+     AMIN     =   0.10
+     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45
+
+ Intra band minimization:
+   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
+   EBREAK =  0.14E-05  absolut break condition
+   DEPER  =   0.30     relativ break condition
+
+   TIME   =   0.40     timestep for ELM
+
+  volume/ion in A,a.u.               =      34.00       229.45
+  Fermi-wavevector in a.u.,A,eV,Ry     =   1.123847  2.123762 17.184587  1.263032
+  Thomas-Fermi vector in A             =   2.260515
+
+ Write flags
+   LWAVE  =      F    write WAVECAR
+   LCHARG =      T    write CHGCAR
+   LVTOT  =      F    write LOCPOT, total local potential
+   LVHAR  =      F    write LOCPOT, Hartree potential only
+   LELF   =      F    write electronic localiz. function (ELF)
+   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)
+
+
+ Dipole corrections
+   LMONO  =      F    monopole corrections only (constant potential shift)
+   LDIPOL =      F    correct potential (dipole corrections)
+   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions
+   EPSILON=  1.0000000 bulk dielectric constant
+
+ Exchange correlation treatment:
+   GGA     =    --    GGA type
+   LEXCH   =     8    internal setting for exchange type
+   VOSKOWN=      0    Vosko Wilk Nusair interpolation
+   LHFCALC =     F    Hartree Fock is set to
+   LHFONE  =     F    Hartree Fock one center treatment
+   AEXX    =    0.0000 exact exchange contribution
+
+ Linear response parameters
+   LEPSILON=     F    determine dielectric tensor
+   LRPA    =     F    only Hartree local field effects (RPA)
+   LNABLA  =     F    use nabla operator in PAW spheres
+   LVEL    =     F    velocity operator in full k-point grid
+   LINTERFAST=   F  fast interpolation
+   KINTER  =     0    interpolate to denser k-point grid
+   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
+   OMEGAMAX=  -1.0    maximum frequency
+   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
+   RTIME   =    0.100 relaxation time in fs
+
+ Orbital magnetization related:
+   ORBITALMAG=     F  switch on orbital magnetization
+   LCHIMAG   =     F  perturbation theory with respect to B field
+   DQ        =  0.001000  dq finite difference perturbation B field
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ conjugate gradient relaxation of ions
+ charge density and potential will be updated during run
+ spin polarized calculation
+ RMM-DIIS sequential band-by-band and
+  variant of blocked Davidson during initial phase
+ perform sub-space diagonalisation
+    before iterative eigenvector-optimisation
+ modified Broyden-mixing scheme, WC =      100.0
+ initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
+ Hartree-type preconditioning will be used
+ using additional bands            7
+ reciprocal scheme for non local part
+ use partial core corrections
+ calculate Harris-corrections to forces
+   (improved forces if not selfconsistent)
+ use gradient corrections
+ use of overlap-Matrix (Vanderbilt PP)
+ Methfessel and Paxton  Order N= 1 SIGMA  =   0.20
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+  energy-cutoff  :      249.80
+  volume of cell :       68.00
+      direct lattice vectors                 reciprocal lattice vectors
+     0.000000000  3.239654000  3.239654000    -0.154337469  0.154337469  0.154337469
+     3.239654000  0.000000000  3.239654000     0.154337469 -0.154337469  0.154337469
+     3.239654000  3.239654000  0.000000000     0.154337469  0.154337469 -0.154337469
+
+  length of vectors
+     4.581562624  4.581562624  4.581562624     0.267320338  0.267320338  0.267320338
+
+
+
+ k-points in units of 2pi/SCALE and weight: KPOINTS
+   0.00000000  0.00000000  0.00000000       0.000
+  -0.00964609  0.00964609  0.00964609       0.002
+  -0.01929218  0.01929218  0.01929218       0.002
+  -0.02893828  0.02893828  0.02893828       0.002
+  -0.03858437  0.03858437  0.03858437       0.002
+  -0.04823046  0.04823046  0.04823046       0.002
+  -0.05787655  0.05787655  0.05787655       0.002
+  -0.06752264  0.06752264  0.06752264       0.002
+  -0.07716873  0.07716873  0.07716873       0.001
+   0.00000000  0.00000000  0.01929218       0.001
+  -0.00964609  0.00964609  0.02893828       0.006
+  -0.01929218  0.01929218  0.03858437       0.006
+  -0.02893828  0.02893828  0.04823046       0.006
+  -0.03858437  0.03858437  0.05787655       0.006
+  -0.04823046  0.04823046  0.06752264       0.006
+  -0.05787655  0.05787655  0.07716873       0.006
+  -0.06752264  0.06752264  0.08681483       0.006
+   0.07716873 -0.07716873 -0.05787655       0.006
+   0.06752264 -0.06752264 -0.04823046       0.006
+   0.05787655 -0.05787655 -0.03858437       0.006
+   0.04823046 -0.04823046 -0.02893828       0.006
+   0.03858437 -0.03858437 -0.01929218       0.006
+   0.02893828 -0.02893828 -0.00964609       0.006
+   0.01929218 -0.01929218  0.00000000       0.003
+   0.00000000  0.00000000  0.03858437       0.001
+  -0.00964609  0.00964609  0.04823046       0.006
+  -0.01929218  0.01929218  0.05787655       0.006
+  -0.02893828  0.02893828  0.06752264       0.006
+  -0.03858437  0.03858437  0.07716873       0.006
+  -0.04823046  0.04823046  0.08681483       0.006
+  -0.05787655  0.05787655  0.09646092       0.006
+   0.08681483 -0.08681483 -0.04823046       0.006
+   0.07716873 -0.07716873 -0.03858437       0.006
+   0.06752264 -0.06752264 -0.02893828       0.006
+   0.05787655 -0.05787655 -0.01929218       0.006
+   0.04823046 -0.04823046 -0.00964609       0.006
+   0.03858437 -0.03858437  0.00000000       0.003
+   0.00000000  0.00000000  0.05787655       0.001
+  -0.00964609  0.00964609  0.06752264       0.006
+  -0.01929218  0.01929218  0.07716873       0.006
+  -0.02893828  0.02893828  0.08681483       0.006
+  -0.03858437  0.03858437  0.09646092       0.006
+  -0.04823046  0.04823046  0.10610701       0.006
+   0.09646092 -0.09646092 -0.03858437       0.006
+   0.08681483 -0.08681483 -0.02893828       0.006
+   0.07716873 -0.07716873 -0.01929218       0.006
+   0.06752264 -0.06752264 -0.00964609       0.006
+   0.05787655 -0.05787655  0.00000000       0.003
+   0.00000000  0.00000000  0.07716873       0.001
+  -0.00964609  0.00964609  0.08681483       0.006
+  -0.01929218  0.01929218  0.09646092       0.006
+  -0.02893828  0.02893828  0.10610701       0.006
+  -0.03858437  0.03858437  0.11575310       0.006
+   0.10610701 -0.10610701 -0.02893828       0.006
+   0.09646092 -0.09646092 -0.01929218       0.006
+   0.08681483 -0.08681483 -0.00964609       0.006
+   0.07716873 -0.07716873  0.00000000       0.003
+   0.00000000  0.00000000  0.09646092       0.001
+  -0.00964609  0.00964609  0.10610701       0.006
+  -0.01929218  0.01929218  0.11575310       0.006
+  -0.02893828  0.02893828  0.12539919       0.006
+   0.11575310 -0.11575310 -0.01929218       0.006
+   0.10610701 -0.10610701 -0.00964609       0.006
+   0.09646092 -0.09646092  0.00000000       0.003
+   0.00000000  0.00000000  0.11575310       0.001
+  -0.00964609  0.00964609  0.12539919       0.006
+  -0.01929218  0.01929218  0.13504529       0.006
+   0.12539919 -0.12539919 -0.00964609       0.006
+   0.11575310 -0.11575310  0.00000000       0.003
+   0.00000000  0.00000000  0.13504529       0.001
+  -0.00964609  0.00964609  0.14469138       0.006
+   0.13504529 -0.13504529  0.00000000       0.003
+   0.00000000  0.00000000  0.15433747       0.001
+   0.00000000  0.01929218  0.03858437       0.006
+  -0.00964609  0.02893828  0.04823046       0.012
+  -0.01929218  0.03858437  0.05787655       0.012
+  -0.02893828  0.04823046  0.06752264       0.012
+  -0.03858437  0.05787655  0.07716873       0.012
+  -0.04823046  0.06752264  0.08681483       0.012
+   0.09646092 -0.07716873 -0.05787655       0.006
+   0.00000000  0.01929218  0.05787655       0.006
+  -0.00964609  0.02893828  0.06752264       0.012
+  -0.01929218  0.03858437  0.07716873       0.012
+  -0.02893828  0.04823046  0.08681483       0.012
+  -0.03858437  0.05787655  0.09646092       0.012
+   0.10610701 -0.08681483 -0.04823046       0.012
+   0.09646092 -0.07716873 -0.03858437       0.012
+   0.08681483 -0.06752264 -0.02893828       0.012
+   0.07716873 -0.05787655 -0.01929218       0.012
+   0.06752264 -0.04823046 -0.00964609       0.012
+   0.05787655 -0.03858437  0.00000000       0.006
+   0.00000000  0.01929218  0.07716873       0.006
+  -0.00964609  0.02893828  0.08681483       0.012
+  -0.01929218  0.03858437  0.09646092       0.012
+  -0.02893828  0.04823046  0.10610701       0.012
+   0.11575310 -0.09646092 -0.03858437       0.012
+   0.10610701 -0.08681483 -0.02893828       0.012
+   0.09646092 -0.07716873 -0.01929218       0.012
+   0.08681483 -0.06752264 -0.00964609       0.012
+   0.07716873 -0.05787655  0.00000000       0.006
+   0.00000000  0.01929218  0.09646092       0.006
+  -0.00964609  0.02893828  0.10610701       0.012
+  -0.01929218  0.03858437  0.11575310       0.012
+   0.12539919 -0.10610701 -0.02893828       0.012
+   0.11575310 -0.09646092 -0.01929218       0.012
+   0.10610701 -0.08681483 -0.00964609       0.012
+   0.09646092 -0.07716873  0.00000000       0.006
+   0.00000000  0.01929218  0.11575310       0.006
+  -0.00964609  0.02893828  0.12539919       0.012
+   0.13504529 -0.11575310 -0.01929218       0.012
+   0.12539919 -0.10610701 -0.00964609       0.012
+   0.11575310 -0.09646092  0.00000000       0.006
+   0.00000000  0.01929218  0.13504529       0.006
+   0.14469138 -0.12539919 -0.00964609       0.012
+   0.13504529 -0.11575310  0.00000000       0.006
+   0.15433747 -0.13504529  0.00000000       0.003
+   0.00000000  0.03858437  0.07716873       0.006
+  -0.00964609  0.04823046  0.08681483       0.012
+  -0.01929218  0.05787655  0.09646092       0.012
+   0.12539919 -0.08681483 -0.04823046       0.012
+   0.11575310 -0.07716873 -0.03858437       0.006
+   0.00000000  0.03858437  0.09646092       0.006
+  -0.00964609  0.04823046  0.10610701       0.012
+   0.13504529 -0.09646092 -0.03858437       0.012
+   0.12539919 -0.08681483 -0.02893828       0.012
+   0.11575310 -0.07716873 -0.01929218       0.012
+   0.10610701 -0.06752264 -0.00964609       0.012
+   0.09646092 -0.05787655  0.00000000       0.006
+   0.00000000  0.03858437  0.11575310       0.006
+   0.14469138 -0.10610701 -0.02893828       0.012
+   0.13504529 -0.09646092 -0.01929218       0.012
+   0.12539919 -0.08681483 -0.00964609       0.012
+   0.11575310 -0.07716873  0.00000000       0.006
+   0.15433747 -0.11575310 -0.01929218       0.006
+   0.14469138 -0.10610701 -0.00964609       0.012
+   0.13504529 -0.09646092  0.00000000       0.006
+   0.15433747 -0.11575310  0.00000000       0.003
+   0.15433747 -0.09646092 -0.03858437       0.006
+   0.14469138 -0.08681483 -0.02893828       0.012
+   0.13504529 -0.07716873 -0.01929218       0.006
+   0.15433747 -0.09646092 -0.01929218       0.006
+   0.14469138 -0.08681483 -0.00964609       0.012
+   0.13504529 -0.07716873  0.00000000       0.006
+   0.15433747 -0.09646092  0.00000000       0.003
+   0.15433747 -0.07716873  0.00000000       0.001
+
+ k-points in reciprocal lattice and weights: KPOINTS
+   0.00000000  0.00000000  0.00000000       0.000
+   0.06250000  0.00000000  0.00000000       0.002
+   0.12500000  0.00000000  0.00000000       0.002
+   0.18750000  0.00000000  0.00000000       0.002
+   0.25000000  0.00000000  0.00000000       0.002
+   0.31250000  0.00000000  0.00000000       0.002
+   0.37500000  0.00000000  0.00000000       0.002
+   0.43750000  0.00000000  0.00000000       0.002
+   0.50000000  0.00000000  0.00000000       0.001
+   0.06250000  0.06250000  0.00000000       0.001
+   0.12500000  0.06250000  0.00000000       0.006
+   0.18750000  0.06250000  0.00000000       0.006
+   0.25000000  0.06250000  0.00000000       0.006
+   0.31250000  0.06250000  0.00000000       0.006
+   0.37500000  0.06250000  0.00000000       0.006
+   0.43750000  0.06250000  0.00000000       0.006
+   0.50000000  0.06250000  0.00000000       0.006
+  -0.43750000  0.06250000  0.00000000       0.006
+  -0.37500000  0.06250000  0.00000000       0.006
+  -0.31250000  0.06250000  0.00000000       0.006
+  -0.25000000  0.06250000  0.00000000       0.006
+  -0.18750000  0.06250000  0.00000000       0.006
+  -0.12500000  0.06250000  0.00000000       0.006
+  -0.06250000  0.06250000  0.00000000       0.003
+   0.12500000  0.12500000  0.00000000       0.001
+   0.18750000  0.12500000  0.00000000       0.006
+   0.25000000  0.12500000  0.00000000       0.006
+   0.31250000  0.12500000  0.00000000       0.006
+   0.37500000  0.12500000  0.00000000       0.006
+   0.43750000  0.12500000  0.00000000       0.006
+   0.50000000  0.12500000  0.00000000       0.006
+  -0.43750000  0.12500000  0.00000000       0.006
+  -0.37500000  0.12500000  0.00000000       0.006
+  -0.31250000  0.12500000  0.00000000       0.006
+  -0.25000000  0.12500000  0.00000000       0.006
+  -0.18750000  0.12500000  0.00000000       0.006
+  -0.12500000  0.12500000  0.00000000       0.003
+   0.18750000  0.18750000  0.00000000       0.001
+   0.25000000  0.18750000  0.00000000       0.006
+   0.31250000  0.18750000  0.00000000       0.006
+   0.37500000  0.18750000  0.00000000       0.006
+   0.43750000  0.18750000  0.00000000       0.006
+   0.50000000  0.18750000  0.00000000       0.006
+  -0.43750000  0.18750000  0.00000000       0.006
+  -0.37500000  0.18750000  0.00000000       0.006
+  -0.31250000  0.18750000  0.00000000       0.006
+  -0.25000000  0.18750000  0.00000000       0.006
+  -0.18750000  0.18750000  0.00000000       0.003
+   0.25000000  0.25000000  0.00000000       0.001
+   0.31250000  0.25000000  0.00000000       0.006
+   0.37500000  0.25000000  0.00000000       0.006
+   0.43750000  0.25000000  0.00000000       0.006
+   0.50000000  0.25000000  0.00000000       0.006
+  -0.43750000  0.25000000  0.00000000       0.006
+  -0.37500000  0.25000000  0.00000000       0.006
+  -0.31250000  0.25000000  0.00000000       0.006
+  -0.25000000  0.25000000  0.00000000       0.003
+   0.31250000  0.31250000  0.00000000       0.001
+   0.37500000  0.31250000  0.00000000       0.006
+   0.43750000  0.31250000  0.00000000       0.006
+   0.50000000  0.31250000  0.00000000       0.006
+  -0.43750000  0.31250000  0.00000000       0.006
+  -0.37500000  0.31250000  0.00000000       0.006
+  -0.31250000  0.31250000  0.00000000       0.003
+   0.37500000  0.37500000  0.00000000       0.001
+   0.43750000  0.37500000  0.00000000       0.006
+   0.50000000  0.37500000  0.00000000       0.006
+  -0.43750000  0.37500000  0.00000000       0.006
+  -0.37500000  0.37500000  0.00000000       0.003
+   0.43750000  0.43750000  0.00000000       0.001
+   0.50000000  0.43750000  0.00000000       0.006
+  -0.43750000  0.43750000  0.00000000       0.003
+   0.50000000  0.50000000  0.00000000       0.001
+   0.18750000  0.12500000  0.06250000       0.006
+   0.25000000  0.12500000  0.06250000       0.012
+   0.31250000  0.12500000  0.06250000       0.012
+   0.37500000  0.12500000  0.06250000       0.012
+   0.43750000  0.12500000  0.06250000       0.012
+   0.50000000  0.12500000  0.06250000       0.012
+  -0.43750000  0.12500000  0.06250000       0.006
+   0.25000000  0.18750000  0.06250000       0.006
+   0.31250000  0.18750000  0.06250000       0.012
+   0.37500000  0.18750000  0.06250000       0.012
+   0.43750000  0.18750000  0.06250000       0.012
+   0.50000000  0.18750000  0.06250000       0.012
+  -0.43750000  0.18750000  0.06250000       0.012
+  -0.37500000  0.18750000  0.06250000       0.012
+  -0.31250000  0.18750000  0.06250000       0.012
+  -0.25000000  0.18750000  0.06250000       0.012
+  -0.18750000  0.18750000  0.06250000       0.012
+  -0.12500000  0.18750000  0.06250000       0.006
+   0.31250000  0.25000000  0.06250000       0.006
+   0.37500000  0.25000000  0.06250000       0.012
+   0.43750000  0.25000000  0.06250000       0.012
+   0.50000000  0.25000000  0.06250000       0.012
+  -0.43750000  0.25000000  0.06250000       0.012
+  -0.37500000  0.25000000  0.06250000       0.012
+  -0.31250000  0.25000000  0.06250000       0.012
+  -0.25000000  0.25000000  0.06250000       0.012
+  -0.18750000  0.25000000  0.06250000       0.006
+   0.37500000  0.31250000  0.06250000       0.006
+   0.43750000  0.31250000  0.06250000       0.012
+   0.50000000  0.31250000  0.06250000       0.012
+  -0.43750000  0.31250000  0.06250000       0.012
+  -0.37500000  0.31250000  0.06250000       0.012
+  -0.31250000  0.31250000  0.06250000       0.012
+  -0.25000000  0.31250000  0.06250000       0.006
+   0.43750000  0.37500000  0.06250000       0.006
+   0.50000000  0.37500000  0.06250000       0.012
+  -0.43750000  0.37500000  0.06250000       0.012
+  -0.37500000  0.37500000  0.06250000       0.012
+  -0.31250000  0.37500000  0.06250000       0.006
+   0.50000000  0.43750000  0.06250000       0.006
+  -0.43750000  0.43750000  0.06250000       0.012
+  -0.37500000  0.43750000  0.06250000       0.006
+  -0.43750000  0.50000000  0.06250000       0.003
+   0.37500000  0.25000000  0.12500000       0.006
+   0.43750000  0.25000000  0.12500000       0.012
+   0.50000000  0.25000000  0.12500000       0.012
+  -0.43750000  0.25000000  0.12500000       0.012
+  -0.37500000  0.25000000  0.12500000       0.006
+   0.43750000  0.31250000  0.12500000       0.006
+   0.50000000  0.31250000  0.12500000       0.012
+  -0.43750000  0.31250000  0.12500000       0.012
+  -0.37500000  0.31250000  0.12500000       0.012
+  -0.31250000  0.31250000  0.12500000       0.012
+  -0.25000000  0.31250000  0.12500000       0.012
+  -0.18750000  0.31250000  0.12500000       0.006
+   0.50000000  0.37500000  0.12500000       0.006
+  -0.43750000  0.37500000  0.12500000       0.012
+  -0.37500000  0.37500000  0.12500000       0.012
+  -0.31250000  0.37500000  0.12500000       0.012
+  -0.25000000  0.37500000  0.12500000       0.006
+  -0.43750000  0.43750000  0.12500000       0.006
+  -0.37500000  0.43750000  0.12500000       0.012
+  -0.31250000  0.43750000  0.12500000       0.006
+  -0.37500000  0.50000000  0.12500000       0.003
+  -0.43750000  0.37500000  0.18750000       0.006
+  -0.37500000  0.37500000  0.18750000       0.012
+  -0.31250000  0.37500000  0.18750000       0.006
+  -0.37500000  0.43750000  0.18750000       0.006
+  -0.31250000  0.43750000  0.18750000       0.012
+  -0.25000000  0.43750000  0.18750000       0.006
+  -0.31250000  0.50000000  0.18750000       0.003
+  -0.25000000  0.50000000  0.25000000       0.001
+
+ position of ions in fractional coordinates (direct lattice)
+   0.00000000  0.00000000  0.00000000
+   0.50000100  0.50000100  0.50000100
+
+ position of ions in cartesian coordinates  (Angst):
+   0.00000000  0.00000000  0.00000000
+   3.23966049  3.23966049  3.23966049
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ k-point  1 :   0.0000 0.0000 0.0000  plane waves:     609
+ k-point  2 :   0.0625 0.0000 0.0000  plane waves:     606
+ k-point  3 :   0.1250 0.0000 0.0000  plane waves:     603
+ k-point  4 :   0.1875 0.0000 0.0000  plane waves:     592
+ k-point  5 :   0.2500 0.0000 0.0000  plane waves:     607
+ k-point  6 :   0.3125 0.0000 0.0000  plane waves:     607
+ k-point  7 :   0.3750 0.0000 0.0000  plane waves:     607
+ k-point  8 :   0.4375 0.0000 0.0000  plane waves:     604
+ k-point  9 :   0.5000 0.0000 0.0000  plane waves:     610
+ k-point 10 :   0.0625 0.0625 0.0000  plane waves:     605
+ k-point 11 :   0.1250 0.0625 0.0000  plane waves:     601
+ k-point 12 :   0.1875 0.0625 0.0000  plane waves:     600
+ k-point 13 :   0.2500 0.0625 0.0000  plane waves:     603
+ k-point 14 :   0.3125 0.0625 0.0000  plane waves:     603
+ k-point 15 :   0.3750 0.0625 0.0000  plane waves:     606
+ k-point 16 :   0.4375 0.0625 0.0000  plane waves:     604
+ k-point 17 :   0.5000 0.0625 0.0000  plane waves:     608
+ k-point 18 :  -0.4375 0.0625 0.0000  plane waves:     608
+ k-point 19 :  -0.3750 0.0625 0.0000  plane waves:     608
+ k-point 20 :  -0.3125 0.0625 0.0000  plane waves:     607
+ k-point 21 :  -0.2500 0.0625 0.0000  plane waves:     607
+ k-point 22 :  -0.1875 0.0625 0.0000  plane waves:     602
+ k-point 23 :  -0.1250 0.0625 0.0000  plane waves:     598
+ k-point 24 :  -0.0625 0.0625 0.0000  plane waves:     602
+ k-point 25 :   0.1250 0.1250 0.0000  plane waves:     597
+ k-point 26 :   0.1875 0.1250 0.0000  plane waves:     597
+ k-point 27 :   0.2500 0.1250 0.0000  plane waves:     604
+ k-point 28 :   0.3125 0.1250 0.0000  plane waves:     606
+ k-point 29 :   0.3750 0.1250 0.0000  plane waves:     609
+ k-point 30 :   0.4375 0.1250 0.0000  plane waves:     605
+ k-point 31 :   0.5000 0.1250 0.0000  plane waves:     606
+ k-point 32 :  -0.4375 0.1250 0.0000  plane waves:     605
+ k-point 33 :  -0.3750 0.1250 0.0000  plane waves:     606
+ k-point 34 :  -0.3125 0.1250 0.0000  plane waves:     609
+ k-point 35 :  -0.2500 0.1250 0.0000  plane waves:     609
+ k-point 36 :  -0.1875 0.1250 0.0000  plane waves:     607
+ k-point 37 :  -0.1250 0.1250 0.0000  plane waves:     606
+ k-point 38 :   0.1875 0.1875 0.0000  plane waves:     596
+ k-point 39 :   0.2500 0.1875 0.0000  plane waves:     601
+ k-point 40 :   0.3125 0.1875 0.0000  plane waves:     606
+ k-point 41 :   0.3750 0.1875 0.0000  plane waves:     609
+ k-point 42 :   0.4375 0.1875 0.0000  plane waves:     609
+ k-point 43 :   0.5000 0.1875 0.0000  plane waves:     610
+ k-point 44 :  -0.4375 0.1875 0.0000  plane waves:     609
+ k-point 45 :  -0.3750 0.1875 0.0000  plane waves:     605
+ k-point 46 :  -0.3125 0.1875 0.0000  plane waves:     608
+ k-point 47 :  -0.2500 0.1875 0.0000  plane waves:     611
+ k-point 48 :  -0.1875 0.1875 0.0000  plane waves:     602
+ k-point 49 :   0.2500 0.2500 0.0000  plane waves:     592
+ k-point 50 :   0.3125 0.2500 0.0000  plane waves:     611
+ k-point 51 :   0.3750 0.2500 0.0000  plane waves:     610
+ k-point 52 :   0.4375 0.2500 0.0000  plane waves:     609
+ k-point 53 :   0.5000 0.2500 0.0000  plane waves:     616
+ k-point 54 :  -0.4375 0.2500 0.0000  plane waves:     611
+ k-point 55 :  -0.3750 0.2500 0.0000  plane waves:     609
+ k-point 56 :  -0.3125 0.2500 0.0000  plane waves:     608
+ k-point 57 :  -0.2500 0.2500 0.0000  plane waves:     616
+ k-point 58 :   0.3125 0.3125 0.0000  plane waves:     612
+ k-point 59 :   0.3750 0.3125 0.0000  plane waves:     615
+ k-point 60 :   0.4375 0.3125 0.0000  plane waves:     615
+ k-point 61 :   0.5000 0.3125 0.0000  plane waves:     616
+ k-point 62 :  -0.4375 0.3125 0.0000  plane waves:     612
+ k-point 63 :  -0.3750 0.3125 0.0000  plane waves:     612
+ k-point 64 :  -0.3125 0.3125 0.0000  plane waves:     606
+ k-point 65 :   0.3750 0.3750 0.0000  plane waves:     616
+ k-point 66 :   0.4375 0.3750 0.0000  plane waves:     614
+ k-point 67 :   0.5000 0.3750 0.0000  plane waves:     614
+ k-point 68 :  -0.4375 0.3750 0.0000  plane waves:     617
+ k-point 69 :  -0.3750 0.3750 0.0000  plane waves:     618
+ k-point 70 :   0.4375 0.4375 0.0000  plane waves:     620
+ k-point 71 :   0.5000 0.4375 0.0000  plane waves:     616
+ k-point 72 :  -0.4375 0.4375 0.0000  plane waves:     616
+ k-point 73 :   0.5000 0.5000 0.0000  plane waves:     620
+ k-point 74 :   0.1875 0.1250 0.0625  plane waves:     597
+ k-point 75 :   0.2500 0.1250 0.0625  plane waves:     599
+ k-point 76 :   0.3125 0.1250 0.0625  plane waves:     608
+ k-point 77 :   0.3750 0.1250 0.0625  plane waves:     608
+ k-point 78 :   0.4375 0.1250 0.0625  plane waves:     609
+ k-point 79 :   0.5000 0.1250 0.0625  plane waves:     606
+ k-point 80 :  -0.4375 0.1250 0.0625  plane waves:     604
+ k-point 81 :   0.2500 0.1875 0.0625  plane waves:     599
+ k-point 82 :   0.3125 0.1875 0.0625  plane waves:     606
+ k-point 83 :   0.3750 0.1875 0.0625  plane waves:     607
+ k-point 84 :   0.4375 0.1875 0.0625  plane waves:     611
+ k-point 85 :   0.5000 0.1875 0.0625  plane waves:     608
+ k-point 86 :  -0.4375 0.1875 0.0625  plane waves:     604
+ k-point 87 :  -0.3750 0.1875 0.0625  plane waves:     608
+ k-point 88 :  -0.3125 0.1875 0.0625  plane waves:     610
+ k-point 89 :  -0.2500 0.1875 0.0625  plane waves:     609
+ k-point 90 :  -0.1875 0.1875 0.0625  plane waves:     609
+ k-point 91 :  -0.1250 0.1875 0.0625  plane waves:     609
+ k-point 92 :   0.3125 0.2500 0.0625  plane waves:     603
+ k-point 93 :   0.3750 0.2500 0.0625  plane waves:     609
+ k-point 94 :   0.4375 0.2500 0.0625  plane waves:     613
+ k-point 95 :   0.5000 0.2500 0.0625  plane waves:     610
+ k-point 96 :  -0.4375 0.2500 0.0625  plane waves:     613
+ k-point 97 :  -0.3750 0.2500 0.0625  plane waves:     611
+ k-point 98 :  -0.3125 0.2500 0.0625  plane waves:     610
+ k-point 99 :  -0.2500 0.2500 0.0625  plane waves:     609
+ k-point ** :  -0.1875 0.2500 0.0625  plane waves:     613
+ k-point ** :   0.3750 0.3125 0.0625  plane waves:     612
+ k-point ** :   0.4375 0.3125 0.0625  plane waves:     609
+ k-point ** :   0.5000 0.3125 0.0625  plane waves:     611
+ k-point ** :  -0.4375 0.3125 0.0625  plane waves:     614
+ k-point ** :  -0.3750 0.3125 0.0625  plane waves:     614
+ k-point ** :  -0.3125 0.3125 0.0625  plane waves:     612
+ k-point ** :  -0.2500 0.3125 0.0625  plane waves:     610
+ k-point ** :   0.4375 0.3750 0.0625  plane waves:     611
+ k-point ** :   0.5000 0.3750 0.0625  plane waves:     613
+ k-point ** :  -0.4375 0.3750 0.0625  plane waves:     614
+ k-point ** :  -0.3750 0.3750 0.0625  plane waves:     612
+ k-point ** :  -0.3125 0.3750 0.0625  plane waves:     612
+ k-point ** :   0.5000 0.4375 0.0625  plane waves:     612
+ k-point ** :  -0.4375 0.4375 0.0625  plane waves:     617
+ k-point ** :  -0.3750 0.4375 0.0625  plane waves:     613
+ k-point ** :  -0.4375 0.5000 0.0625  plane waves:     620
+ k-point ** :   0.3750 0.2500 0.1250  plane waves:     608
+ k-point ** :   0.4375 0.2500 0.1250  plane waves:     613
+ k-point ** :   0.5000 0.2500 0.1250  plane waves:     612
+ k-point ** :  -0.4375 0.2500 0.1250  plane waves:     611
+ k-point ** :  -0.3750 0.2500 0.1250  plane waves:     602
+ k-point ** :   0.4375 0.3125 0.1250  plane waves:     613
+ k-point ** :   0.5000 0.3125 0.1250  plane waves:     610
+ k-point ** :  -0.4375 0.3125 0.1250  plane waves:     616
+ k-point ** :  -0.3750 0.3125 0.1250  plane waves:     614
+ k-point ** :  -0.3125 0.3125 0.1250  plane waves:     612
+ k-point ** :  -0.2500 0.3125 0.1250  plane waves:     610
+ k-point ** :  -0.1875 0.3125 0.1250  plane waves:     613
+ k-point ** :   0.5000 0.3750 0.1250  plane waves:     614
+ k-point ** :  -0.4375 0.3750 0.1250  plane waves:     613
+ k-point ** :  -0.3750 0.3750 0.1250  plane waves:     613
+ k-point ** :  -0.3125 0.3750 0.1250  plane waves:     609
+ k-point ** :  -0.2500 0.3750 0.1250  plane waves:     614
+ k-point ** :  -0.4375 0.4375 0.1250  plane waves:     613
+ k-point ** :  -0.3750 0.4375 0.1250  plane waves:     614
+ k-point ** :  -0.3125 0.4375 0.1250  plane waves:     616
+ k-point ** :  -0.3750 0.5000 0.1250  plane waves:     614
+ k-point ** :  -0.4375 0.3750 0.1875  plane waves:     619
+ k-point ** :  -0.3750 0.3750 0.1875  plane waves:     617
+ k-point ** :  -0.3125 0.3750 0.1875  plane waves:     618
+ k-point ** :  -0.3750 0.4375 0.1875  plane waves:     613
+ k-point ** :  -0.3125 0.4375 0.1875  plane waves:     615
+ k-point ** :  -0.2500 0.4375 0.1875  plane waves:     615
+ k-point ** :  -0.3125 0.5000 0.1875  plane waves:     614
+ k-point ** :  -0.2500 0.5000 0.2500  plane waves:     616
+
+ maximum number of plane-waves:       620
+ maximum index in each direction:
+   IXMAX=    6   IYMAX=    5   IZMAX=    5
+   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6
+
+ WARNING: aliasing errors must be expected set NGX to  26 to avoid them
+ NGY is ok and might be reduce to  24
+ NGZ is ok and might be reduce to  24
+ aliasing errors are usually negligible using standard VASP settings
+ and one can safely disregard these warnings
+
+ total amount of memory used by VASP on root node   142468. kBytes
+========================================================================
+
+   base      :      30000. kBytes
+   nonl-proj :      46048. kBytes
+   grid      :      10266. kBytes
+   one-center:        196. kBytes
+   wavefun   :      55958. kBytes
+
+ Broyden mixing: mesh for mixing (old mesh)
+   NGX = 11   NGY = 11   NGZ = 11
+  (NGX  = 48   NGY  = 48   NGZ  = 48)
+  gives a total of   1331 points
+
+ initial charge density was supplied:
+ charge density of overlapping atoms calculated
+ number of electron      22.0000000 magnetization       0.0040000
+ keeping initial charge density in first step
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ Maximum index for augmentation-charges        11489 (set IRDMAX)
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ First call to EWALD:  gamma=   0.434
+ Maximum number of real-space cells 3x 3x 3
+ Maximum number of reciprocal cells 3x 3x 3
+
+    FEWALD:  cpu time    0.00: real time    0.00
+
+
diff --git a/tests/test_simulationworkflowschema.py b/tests/test_simulationworkflowschema.py
new file mode 100644
index 0000000..d626ce6
--- /dev/null
+++ b/tests/test_simulationworkflowschema.py
@@ -0,0 +1,440 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+import pytest
+from ase.io import Trajectory
+
+from nomad.units import ureg
+from nomad.utils import get_logger
+from nomad.datamodel import EntryArchive, EntryMetadata
+from nomad.datamodel.metainfo.simulation.run import Run, Program
+from nomad.datamodel.metainfo.simulation.calculation import Calculation, Energy, EnergyEntry
+from nomad.datamodel.metainfo.simulation.system import System, Atoms
+from nomad.datamodel.metainfo.simulation.workflow import EquationOfState
+
+from electronicparsers.vasp import VASPParser
+from atomisticparsers.gromacs import GromacsParser
+from atomisticparsers.lammps import LammpsParser
+from workflowparsers.elastic import ElasticParser
+from workflowparsers.phonopy import PhonopyParser
+from conftest import run_normalize
+
+def approx(value, abs=0, rel=1e-6):
+    return pytest.approx(value, abs=abs, rel=rel)
+
+
+LOGGER = get_logger(__name__)
+
+
+def run_parsing(parser_class, filepath):
+    archive = EntryArchive(metadata=EntryMetadata())
+    parser_class().parse(filepath, archive, LOGGER)
+    run_normalize(archive)
+    return archive
+
+
+def test_no_workflow():
+    vasp_archive = run_parsing(VASPParser, 'tests/data/vasp_outcar/OUTCAR_broken')
+    assert not vasp_archive.workflow2.results.calculations_ref
+
+
+def test_single_point_workflow():
+    vasp_archive = run_parsing(VASPParser, 'tests/data/vasp/vasprun.xml.static')
+    sec_workflow = vasp_archive.workflow2
+    assert sec_workflow.method.method == 'DFT'
+    assert sec_workflow.results.n_scf_steps == 9
+    assert sec_workflow.results.final_scf_energy_difference > 0
+    assert sec_workflow.results.dos is not None
+    assert sec_workflow.results.band_structure is None
+    assert sec_workflow.results.eigenvalues is not None
+    assert sec_workflow.results.density_charge is None
+    assert sec_workflow.results.spectra is None
+    assert sec_workflow.results.is_converged
+
+
+def test_gw_workflow(gw_workflow):
+    """Testing GW workflow (DFT+GW) entry"""
+    workflow = gw_workflow.workflow2
+    assert workflow.name == 'GW'
+    assert workflow.method.gw_method_ref.type == 'G0W0'
+    assert workflow.method.electrons_representation.type == 'plane waves'
+    assert workflow.method.starting_point.name == 'GGA_X_PBE'
+    results = gw_workflow.results
+    assert results.method.method_name == 'GW'
+    assert results.method.workflow_name == 'GW'
+    assert results.method.simulation.program_name == 'VASP'
+    assert results.method.simulation.program_version == '4.6.35'
+    assert results.method.simulation.gw.type == 'G0W0'
+    assert results.method.simulation.gw.starting_point_type == 'GGA'
+    assert results.method.simulation.gw.starting_point_names == ['GGA_X_PBE']
+    assert results.method.simulation.gw.basis_set_type == 'plane waves'
+    assert not results.properties.electronic.band_gap
+    assert not results.properties.electronic.greens_functions_electronic
+    assert len(results.properties.electronic.dos_electronic_new) == 2
+    assert len(results.properties.electronic.band_structure_electronic) == 2
+    assert results.properties.electronic.dos_electronic_new[0].label == 'DFT'
+    assert results.properties.electronic.dos_electronic_new[1].label == 'GW'
+
+
+def test_dmft_workflow(dmft_workflow):
+    """Testing DMFT workflow entry"""
+    workflow = dmft_workflow.workflow2
+    assert workflow.name == 'DMFT'
+    assert not workflow.method.tb_method_ref.wannier.is_maximally_localized
+    assert workflow.method.dmft_method_ref.n_impurities == 1
+    assert workflow.method.dmft_method_ref.n_correlated_orbitals[0] == 3
+    assert workflow.method.dmft_method_ref.n_electrons[0] == 1.0
+    assert workflow.method.dmft_method_ref.inverse_temperature.magnitude == 60.0
+    assert workflow.method.dmft_method_ref.magnetic_state == 'paramagnetic'
+    assert workflow.method.dmft_method_ref.impurity_solver == 'CT-HYB'
+    results = dmft_workflow.results
+    assert results.method.method_name == 'DMFT'
+    assert results.method.workflow_name == 'DMFT'
+    assert results.method.simulation.program_name == 'w2dynamics'
+    assert results.method.simulation.dmft.impurity_solver_type == 'CT-HYB'
+    assert results.method.simulation.dmft.inverse_temperature.magnitude == 60.0
+    assert results.method.simulation.dmft.magnetic_state == 'paramagnetic'
+    assert results.method.simulation.dmft.u.magnitude == 4.0e-19
+    assert results.method.simulation.dmft.jh.magnitude == 0.6e-19
+    assert results.m_xpath('properties.electronic.band_gap')
+    assert len(results.properties.electronic.band_gap) == 1
+    assert results.properties.electronic.band_gap[0].label == 'TB'
+    assert results.m_xpath('properties.electronic.band_structure_electronic')
+    assert len(results.properties.electronic.band_structure_electronic) == 1
+    # TODO check why this testing is not passing
+    #   * conftest seems to not be able to normalize the archive_dmft for the Greens functions, despite self_energy_iw is defined.
+    # assert results.m_xpath('properties.electronic.greens_function_electronic')
+
+
+def test_maxent_workflow(maxent_workflow):
+    """Testing MaxEnt workflow entry"""
+    workflow = maxent_workflow.workflow2
+    assert workflow.name == 'MaxEnt'
+    assert workflow.method.dmft_method_ref.n_impurities == 1
+    assert workflow.method.dmft_method_ref.n_correlated_orbitals[0] == 3
+    assert workflow.method.dmft_method_ref.n_electrons[0] == 1.0
+    assert workflow.method.dmft_method_ref.inverse_temperature.magnitude == 60.0
+    assert workflow.method.dmft_method_ref.magnetic_state == 'paramagnetic'
+    assert workflow.method.dmft_method_ref.impurity_solver == 'CT-HYB'
+    assert workflow.method.maxent_method_ref
+    results = maxent_workflow.results
+    assert results.method.method_name == 'DMFT'
+    assert results.method.workflow_name == 'MaxEnt'
+    assert results.method.simulation.program_name == 'w2dynamics'
+    assert results.method.simulation.dmft.impurity_solver_type == 'CT-HYB'
+    assert results.method.simulation.dmft.inverse_temperature.magnitude == 60.0
+    assert results.method.simulation.dmft.magnetic_state == 'paramagnetic'
+    assert results.method.simulation.dmft.u.magnitude == 4.0e-19
+    assert results.method.simulation.dmft.jh.magnitude == 0.6e-19
+    assert results.method.simulation.dmft.analytical_continuation == 'MaxEnt'
+    assert results.m_xpath('properties.electronic.dos_electronic_new')
+    assert len(results.properties.electronic.dos_electronic_new) == 1
+    assert results.m_xpath('properties.electronic.greens_functions_electronic')
+    assert len(results.properties.electronic.greens_functions_electronic) == 2
+    assert results.properties.electronic.greens_functions_electronic[0].label == 'DMFT'
+    assert results.properties.electronic.greens_functions_electronic[1].label == 'MaxEnt'
+
+
+def test_bse_workflow(bse_workflow):
+    """Testing BSE workflow (Photon1+Photon2) entry"""
+    workflow = bse_workflow.workflow2
+    assert workflow.name == 'BSE'
+    assert len(workflow.inputs) == 2
+    assert workflow.inputs[0].name == 'Input structure'
+    assert workflow.inputs[1].name == 'Input BSE methodology'
+    assert len(workflow.outputs) == 2 and len(workflow.outputs) == workflow.results.n_polarizations
+    assert len(workflow.tasks) == 2
+    assert workflow.method.bse_method_ref.type == 'Singlet'
+    assert workflow.method.bse_method_ref.solver == 'Lanczos-Haydock'
+    results = bse_workflow.results
+    assert results.method.method_name == 'BSE'
+    assert results.method.workflow_name == 'PhotonPolarization'
+    assert results.method.simulation.program_name == 'VASP'
+    assert results.method.simulation.program_version == '4.6.35'
+    assert results.method.simulation.bse.type == 'Singlet'
+    assert results.method.simulation.bse.solver == 'Lanczos-Haydock'
+    assert results.properties.spectroscopic
+    spectra = results.properties.spectroscopic.spectra
+    assert len(spectra) == 2
+    assert spectra[0].type == 'XAS'
+    assert spectra[0].label == 'computation'
+    assert spectra[0].n_energies == 11
+    assert spectra[0].energies[3].to('eV').magnitude == approx(3.0)
+    assert spectra[0].intensities[3] == approx(130.0)
+    assert spectra[0].intensities_units == 'F/m'
+    assert spectra[0].provenance and spectra[1].provenance
+    assert spectra[0].provenance != spectra[1].provenance
+
+
+def test_xs_workflow(xs_workflow):
+    """Testing XS workflow (DFT+BSEworkflow) entry"""
+    workflow = xs_workflow.workflow2
+    assert workflow.name == 'XS'
+    assert len(workflow.inputs) == 1
+    assert workflow.inputs[0].name == 'Input structure'
+    assert len(workflow.outputs) == 2
+    assert len(workflow.tasks) == 2
+    assert workflow.tasks[0].name == 'DFT' and workflow.tasks[1].name == 'BSE 1'
+    assert workflow.results.dos_dft and workflow.results.band_structure_dft and workflow.results.spectra
+    results = xs_workflow.results
+    assert results.method.method_name == 'BSE'
+    assert results.method.workflow_name == 'XS'
+    assert results.method.simulation.program_name == 'VASP'
+    assert results.method.simulation.program_version == '4.6.35'
+    assert results.method.simulation.bse.type == 'Singlet'
+    assert results.method.simulation.bse.solver == 'Lanczos-Haydock'
+    assert results.method.simulation.bse.starting_point_type == 'GGA'
+    assert results.method.simulation.bse.starting_point_names == ['GGA_X_PBE']
+    assert results.method.simulation.bse.basis_set_type == 'plane waves'
+    assert results.properties.electronic and results.properties.spectroscopic
+    assert results.properties.electronic.dos_electronic_new[0].label == 'DFT'
+    assert len(results.properties.spectroscopic.spectra) == 2
+    assert results.properties.spectroscopic.spectra[0].provenance != results.properties.spectroscopic.spectra[1].provenance
+
+
+def test_geometry_optimization_workflow():
+    vasp_archive = run_parsing(
+        VASPParser, 'tests/data/vasp/vasprun.xml')
+    sec_workflow = vasp_archive.workflow2
+    print(sec_workflow)
+    assert sec_workflow.method.type == 'cell_shape'
+    assert sec_workflow.results.calculation_result_ref.m_def.name == 'Calculation'
+    assert sec_workflow.results.final_energy_difference.to('eV').magnitude == approx(0.00012532)
+    assert sec_workflow.results.optimization_steps == 3
+    assert sec_workflow.results.final_force_maximum > 0.0
+    assert sec_workflow.results.is_converged_geometry
+
+    tasks = sec_workflow.tasks
+    assert len(tasks) == len(vasp_archive.run[0].calculation)
+    assert tasks[0].inputs[0].section == vasp_archive.run[0].method[0]
+    assert tasks[-1].outputs[0].section == vasp_archive.run[0].calculation[-1]
+
+
+def test_elastic_workflow():
+    elastic_archive = run_parsing(
+        ElasticParser, "tests/data/elastic/INFO_ElaStic")
+    sec_workflow = elastic_archive.workflow2
+    sec_workflow.results.calculation_result_ref.m_def.name == 'Calculation'
+    sec_workflow.method.calculation_method == 'energy'
+    sec_workflow.method.elastic_constants_order == 2
+    sec_workflow.results.is_mechanically_stable
+    sec_workflow.method.fitting_error_maximum > 0.0
+    sec_workflow.method.strain_maximum > 0.0
+
+
+def test_phonon_workflow():
+    phonopy_archive = run_parsing(
+        PhonopyParser,
+        'tests/data/phonopy/phonopy-FHI-aims-displacement-01/control.in')
+
+    sec_workflow = phonopy_archive.workflow2
+    assert sec_workflow.results.calculation_result_ref.m_def.name == 'Calculation'
+    assert sec_workflow.method.force_calculator == 'fhi-aims'
+    assert sec_workflow.method.mesh_density > 0.0
+    assert sec_workflow.results.n_imaginary_frequencies > 0
+    assert not sec_workflow.method.random_displacements
+    assert not sec_workflow.method.with_non_analytic_correction
+    assert not sec_workflow.method.with_grueneisen_parameters
+
+
+def test_molecular_dynamics_workflow():
+    lammmps_archive = run_parsing(
+        LammpsParser, 'tests/data/lammps/64xmethane/log.lammps')
+
+    sec_workflow = lammmps_archive.workflow2
+    sec_workflow.results.calculation_result_ref.m_def.name == 'Calculation'
+    assert sec_workflow.results.finished_normally
+    assert sec_workflow.results.trajectory
+
+
+def test_rdf_and_msd():
+    archive = run_parsing(
+        LammpsParser, 'tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt')
+
+    sec_workflow = archive.workflow2
+    section_md = sec_workflow.results
+
+    assert section_md.radial_distribution_functions[0].type == 'molecular'
+    assert section_md.radial_distribution_functions[0].n_smooth == 2
+    assert section_md.radial_distribution_functions[0].variables_name[0] == 'distance'
+
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].label == '0-0'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].n_bins == 198
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].bins[122].magnitude == approx(6.923255643844605 * 10**(-10))
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].bins[122].units == 'meter'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].value[96] == approx(0.0)
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].frame_start == 0
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].frame_end == 40
+
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[3].label == '0-0'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[3].n_bins == 198
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[3].bins[65].magnitude == approx(3.727906885147095 * 10**(-10))
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[3].bins[65].units == 'meter'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[3].value[52] == approx(0.0)
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[3].frame_start == 120
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[3].frame_end == 201
+
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[5].label == '1-0'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[5].n_bins == 198
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[5].bins[102].magnitude == approx(5.802080640792847 * 10**(-10))
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[5].bins[102].units == 'meter'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[5].value[55] == approx(0.0)
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[5].frame_start == 40
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[5].frame_end == 201
+
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[10].label == '1-1'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[10].n_bins == 198
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[10].bins[44].magnitude == approx(2.550673131942749 * 10**(-10))
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[10].bins[44].units == 'meter'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[10].value[101] == approx(1.4750986777470825)
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[10].frame_start == 80
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[10].frame_end == 201
+
+    assert section_md.mean_squared_displacements[0].type == 'molecular'
+    assert section_md.mean_squared_displacements[0].direction == 'xyz'
+
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[0].label == '0'
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[0].n_times == 54
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[0].times[13].magnitude == approx(1.3 * 10**(-12))
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[0].times[13].units == 'second'
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[0].value[32].magnitude == approx(8.98473539965496 * 10**(-19))
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[0].value[32].units == 'meter^2'
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[0].diffusion_constant.value.magnitude == approx(6.09812270414572 * 10**(-8))
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[0].diffusion_constant.value.units == 'meter^2/second'
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[0].diffusion_constant.error_type == 'Pearson correlation coefficient'
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[0].diffusion_constant.errors == approx(0.9924847048341159)
+
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[1].label == '1'
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[1].n_times == 54
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[1].times[13].magnitude == approx(1.3 * 10**(-12))
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[1].times[13].units == 'second'
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[1].value[32].magnitude == approx(8.448369705677565 * 10**(-19))
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[1].value[32].units == 'meter^2'
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[1].diffusion_constant.value.magnitude == approx(5.094072039759048 * 10**(-8))
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[1].diffusion_constant.value.units == 'meter^2/second'
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[1].diffusion_constant.error_type == 'Pearson correlation coefficient'
+    assert section_md.mean_squared_displacements[0].mean_squared_displacement_values[1].diffusion_constant.errors == approx(0.9965870174917716)
+
+
+def test_rdf_2():
+    archive = run_parsing(
+        GromacsParser, 'tests/data/gromacs/fe_test/mdrun.out')
+
+    sec_workflow = archive.workflow2
+    section_md = sec_workflow.results
+
+    assert section_md.radial_distribution_functions[0].type == 'molecular'
+    assert section_md.radial_distribution_functions[0].n_smooth == 2
+    assert section_md.radial_distribution_functions[0].variables_name[0] == 'distance'
+
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].label == 'SOL-Protein'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].n_bins == 198
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].bins[122].magnitude == approx(7.624056451320648 * 10**(-10))
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].bins[122].units == 'meter'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].value[96] == approx(1.093694948374587)
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].frame_start == 0
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[0].frame_end == 2
+
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[1].label == 'SOL-SOL'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[1].n_bins == 198
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[1].bins[102].magnitude == approx(6.389391438961029 * 10**(-10))
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[1].bins[102].units == 'meter'
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[1].value[55] == approx(0.8368052672121375)
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[1].frame_start == 0
+    assert section_md.radial_distribution_functions[0].radial_distribution_function_values[1].frame_end == 2
+
+
+def test_radius_of_gyration():
+    archive = run_parsing(
+        GromacsParser, 'tests/data/gromacs/protein_small_nowater/md.log')
+
+    sec_calc = archive.run[0].calculation[4]
+    sec_rg = sec_calc.radius_of_gyration[0]
+    sec_rgvals = sec_rg.radius_of_gyration_values[0]
+
+    assert sec_rg.kind == 'molecular'
+
+    assert sec_rgvals.label == 'Protein_chain_X-index_0'
+    assert sec_rgvals.value.magnitude == approx(5.081165959952965e-10)
+    assert sec_rgvals.value.units == 'meter'
+
+    sec_calc = archive.run[0].calculation[1]
+    sec_rg = sec_calc.radius_of_gyration[0]
+    sec_rgvals = sec_rg.radius_of_gyration_values[0]
+
+    assert sec_rg.kind == 'molecular'
+    assert sec_rgvals.label == 'Protein_chain_X-index_0'
+    assert sec_rgvals.value.magnitude == approx(5.036762961380965e-10)
+    assert sec_rgvals.value.units == 'meter'
+
+    sec_workflow = archive.workflow2
+    sec_rg = sec_workflow.results.radius_of_gyration[0]
+    frame = 4
+
+    assert sec_rg.type == 'molecular'
+
+    assert sec_rg.label == 'Protein_chain_X-index_0'
+    assert sec_rg.value[frame].magnitude == approx(5.081165959952965e-10)
+    assert sec_rg.value[frame].units == 'meter'
+
+    frame = 1
+    sec_rg = sec_workflow.results.radius_of_gyration[0]
+    sec_calc = archive.run[0].calculation[1]
+
+    assert sec_rg.type == 'molecular'
+    assert sec_rg.label == 'Protein_chain_X-index_0'
+    assert sec_rg.value[frame].magnitude == approx(5.036762961380965e-10)
+    assert sec_rg.value[frame].units == 'meter'
+
+
+def parse_trajectory(filename):
+    # TODO implement parser for ase trajectory
+    trajectory = Trajectory(filename)
+
+    archive = EntryArchive()
+
+    run = Run(program=Program(name='ASE'))
+    for frame in trajectory:
+        calc = Calculation(energy=Energy(total=EnergyEntry(value=frame.get_potential_energy() * ureg.eV)))
+        system = System(atoms=Atoms(
+            positions=frame.get_positions() * ureg.angstrom,
+            labels=frame.get_chemical_symbols(),
+            lattice_vectors=frame.get_cell().array * ureg.angstrom,
+            periodic=frame.pbc
+        ))
+        run.calculation.append(calc)
+        run.system.append(system)
+
+    archive.run.append(run)
+
+    archive.workflow2 = EquationOfState()
+    run_normalize(archive)
+
+    return archive
+
+
+def test_eos_workflow():
+    archive = parse_trajectory('tests/data/ase/Cu.traj')
+
+    eos_fit = archive.workflow2.results.eos_fit
+    assert len(eos_fit) == 5
+    assert eos_fit[0].fitted_energies[1].to('eV').magnitude == approx(-0.00636507)
+    assert eos_fit[1].function_name == 'pourier_tarantola'
+    assert eos_fit[2].equilibrium_volume.to('angstrom**3').magnitude == approx(11.565388081047471)
+    assert eos_fit[3].equilibrium_energy.to('eV').magnitude == approx(-0.007035923370513912)
+    assert eos_fit[4].rms_error == approx(1.408202378222592e-07)