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11_Na_9_1.8_2.2_pbe_v1.0.upf
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11_Na_9_1.8_2.2_pbe_v1.0.upf
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<UPF version="2.0.1">
<PP_INFO>
# *********************************************************************************************** #
# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech #
# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) #
# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. #
# "Soft and transferable pseudopotentials from multi-objective optimization." #
# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) #
# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 #
# *********************************************************************************************** #
# Ecut (1e-3 Ha/atom accuracy): 19 Ha #
# Ecut (1e-4 Ha/atom accuracy): 24 Ha #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.35 Bohr #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.31 Bohr #
# These are estimates. Actual spacing should always be determined by refining the mesh #
# (or equivalently increasing Ecut) until desired error is achieved. #
# *********************************************************************************************** #
This pseudopotential file has been produced using the code
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 4.0.1 06/04/2019 by D. R. Hamann
The code is available through a link at URL www.mat-simresearch.com.
Documentation with the package provides a full discription of the
input data below.
While it is not required under the terms of the GNU GPL, it is
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
in any publication using these pseudopotentials.
<PP_INPUTFILE>
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Na 11.00 1 3 4 upf
#
# n l f energy (Ha)
1 0 2.00
2 0 2.00
2 1 6.00
3 0 1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
1
#
# l, rc, ep, ncon, nbas, qcut
0 1.76154 -2.08564 4 7 11.04266
1 2.20000 -1.05371 4 7 6.15750
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.20000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.98480
1 2 3.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
0 0.00000 0.00000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
4.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER
generated="Generated using ONCVPSP code by D. R. Hamann"
author="anonymous"
date="220820"
comment=""
element="Na"
pseudo_type="NC"
relativistic="scalar"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
core_correction="F"
functional="PBE"
z_valence=" 9.00"
total_psenergy=" -8.34553012008E+01"
rho_cutoff=" 1.99700000000E+01"
l_max="1"
l_local="-1"
mesh_size=" 1998"
number_of_wfc="3"
number_of_proj="4"/>
<PP_MESH>
<PP_R type="real" size="1998" columns="8">
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0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
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1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
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9.6800 9.6900 9.7000 9.7100 9.7200 9.7300 9.7400 9.7500
9.7600 9.7700 9.7800 9.7900 9.8000 9.8100 9.8200 9.8300
9.8400 9.8500 9.8600 9.8700 9.8800 9.8900 9.9000 9.9100
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10.2400 10.2500 10.2600 10.2700 10.2800 10.2900 10.3000 10.3100
10.3200 10.3300 10.3400 10.3500 10.3600 10.3700 10.3800 10.3900
10.4000 10.4100 10.4200 10.4300 10.4400 10.4500 10.4600 10.4700
10.4800 10.4900 10.5000 10.5100 10.5200 10.5300 10.5400 10.5500
10.5600 10.5700 10.5800 10.5900 10.6000 10.6100 10.6200 10.6300
10.6400 10.6500 10.6600 10.6700 10.6800 10.6900 10.7000 10.7100
10.7200 10.7300 10.7400 10.7500 10.7600 10.7700 10.7800 10.7900
10.8000 10.8100 10.8200 10.8300 10.8400 10.8500 10.8600 10.8700
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11.2800 11.2900 11.3000 11.3100 11.3200 11.3300 11.3400 11.3500
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11.4400 11.4500 11.4600 11.4700 11.4800 11.4900 11.5000 11.5100
11.5200 11.5300 11.5400 11.5500 11.5600 11.5700 11.5800 11.5900
11.6000 11.6100 11.6200 11.6300 11.6400 11.6500 11.6600 11.6700
11.6800 11.6900 11.7000 11.7100 11.7200 11.7300 11.7400 11.7500
11.7600 11.7700 11.7800 11.7900 11.8000 11.8100 11.8200 11.8300
11.8400 11.8500 11.8600 11.8700 11.8800 11.8900 11.9000 11.9100
11.9200 11.9300 11.9400 11.9500 11.9600 11.9700 11.9800 11.9900
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12.2400 12.2500 12.2600 12.2700 12.2800 12.2900 12.3000 12.3100
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12.4000 12.4100 12.4200 12.4300 12.4400 12.4500 12.4600 12.4700
12.4800 12.4900 12.5000 12.5100 12.5200 12.5300 12.5400 12.5500
12.5600 12.5700 12.5800 12.5900 12.6000 12.6100 12.6200 12.6300
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12.7200 12.7300 12.7400 12.7500 12.7600 12.7700 12.7800 12.7900
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13.2000 13.2100 13.2200 13.2300 13.2400 13.2500 13.2600 13.2700
13.2800 13.2900 13.3000 13.3100 13.3200 13.3300 13.3400 13.3500
13.3600 13.3700 13.3800 13.3900 13.4000 13.4100 13.4200 13.4300
13.4400 13.4500 13.4600 13.4700 13.4800 13.4900 13.5000 13.5100
13.5200 13.5300 13.5400 13.5500 13.5600 13.5700 13.5800 13.5900
13.6000 13.6100 13.6200 13.6300 13.6400 13.6500 13.6600 13.6700
13.6800 13.6900 13.7000 13.7100 13.7200 13.7300 13.7400 13.7500
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14.4800 14.4900 14.5000 14.5100 14.5200 14.5300 14.5400 14.5500
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16.9600 16.9700 16.9800 16.9900 17.0000 17.0100 17.0200 17.0300
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17.2800 17.2900 17.3000 17.3100 17.3200 17.3300 17.3400 17.3500
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17.5200 17.5300 17.5400 17.5500 17.5600 17.5700 17.5800 17.5900
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17.9200 17.9300 17.9400 17.9500 17.9600 17.9700 17.9800 17.9900
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18.2400 18.2500 18.2600 18.2700 18.2800 18.2900 18.3000 18.3100
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18.6400 18.6500 18.6600 18.6700 18.6800 18.6900 18.7000 18.7100
18.7200 18.7300 18.7400 18.7500 18.7600 18.7700 18.7800 18.7900
18.8000 18.8100 18.8200 18.8300 18.8400 18.8500 18.8600 18.8700
18.8800 18.8900 18.9000 18.9100 18.9200 18.9300 18.9400 18.9500
18.9600 18.9700 18.9800 18.9900 19.0000 19.0100 19.0200 19.0300
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19.2800 19.2900 19.3000 19.3100 19.3200 19.3300 19.3400 19.3500
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19.4400 19.4500 19.4600 19.4700 19.4800 19.4900 19.5000 19.5100
19.5200 19.5300 19.5400 19.5500 19.5600 19.5700 19.5800 19.5900
19.6000 19.6100 19.6200 19.6300 19.6400 19.6500 19.6600 19.6700
19.6800 19.6900 19.7000 19.7100 19.7200 19.7300 19.7400 19.7500
19.7600 19.7700 19.7800 19.7900 19.8000 19.8100 19.8200 19.8300
19.8400 19.8500 19.8600 19.8700 19.8800 19.8900 19.9000 19.9100
19.9200 19.9300 19.9400 19.9500 19.9600 19.9700
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