DFT+U calculation for CrO and CoO

pranabdas · May 18, 2023 · b2b9ce7 · b2b9ce7
1 parent 7edb4e3
commit b2b9ce7
Show file tree

Hide file tree

Showing 34 changed files with 50,545 additions and 215 deletions.
diff --git a/docs/hands-on/bands.mdx b/docs/hands-on/bands.mdx
@@ -29,8 +29,9 @@ k-points for which we want to calculate the eigenvalues. You may use the
 https://www.materialscloud.org/work/tools/seekpath) to visualize the K-path. We
 can specify `nbnd`, by default it calculates half the number of valence
 electrons, i.e., only the occupied ground state bands. Usually we are interested
-also in the unoccupied bands above the Fermi energy. Below is a sample input
-file for the band calculation:
+also in the unoccupied bands above the Fermi energy. Number of occupied bands
+can be found in the `scf` output as number of Kohn-Sham states. Below is a
+sample input file for the band calculation:
 
 import si_bands_in from '!!raw-loader!/src/silicon/si_bands.in';
 

diff --git a/docs/hands-on/dft-u.mdx b/docs/hands-on/dft-u.mdx
@@ -173,3 +173,9 @@ the `pdos` columns. Also there arise important Lowdin charges information in the
 `feo_projwfc.out` file.
 
 :::
+
+
+## Resources
+
+- [Hands-on DFT+U by Iurii Timrov and Matteo Cococcioni](https://youtu.be/34mHl0Iw2_E)
+- [Hubbard parameter calculation](https://youtu.be/64JKOF5lh2U)
diff --git a/docs/hands-on/dos.mdx b/docs/hands-on/dos.mdx
@@ -26,7 +26,7 @@ our previous scf input file except some parameters are modified. You can find
 all the input files in my [GitHub repository](
 https://github.com/pranabdas/espresso/). We used the lattice constant value that
 we obtained from the relaxation calculation. We should not directly use the
-experimental/real lattice constant value. Depending on the method and
+experimental/real lattice constant values. Depending on the method and
 pseudo-potential, it might result stress in the system. We have increased the
 `ecutwfc` to have better precision. We run the scf calculation:
 
@@ -40,7 +40,10 @@ calculation). We have increased the number of k-points to 12 × 12 × 12 with
 automatic option. Also specify `nosym = .TRUE.` to avoid generation of
 additional k-points in low symmetry cases. `outdir` and `prefix` must be the
 same as in the `scf` step, some of the inputs and output are read from previous
-step.
+step. Here we can specify a larger number of `nbnd` to calculate unoccupied
+bands. Number of occupied bands can be found in the `scf` output as number of
+Kohn-Sham states.
+
 
 ```bash
 pw.x < si_nscf_dos.in > si_nscf_dos.out

diff --git a/docs/hands-on/fe.mdx b/docs/hands-on/fe.mdx
@@ -39,8 +39,10 @@ pw.x -i pw.scf.fe_afm.in > pw.scf.fe_afm.out
 In case of the AFM calculation, if we have started with FM (say, for both atom
 types `starting_magnetization=0.6` ), the calculation would still converge to
 AFM state as it is the true ground state for this system, albeit it would take
-more iteration to converge. If you get different results due to different
-starting magnetization, you might need a stricter convergence criteria.
+more iteration to converge. If a system has complex potential surface with local
+minima, it it possible to get different final state magnetization depending on
+the starting magnetization. In such cases, a stricter convergence criteria might
+help.
 
 :::
 

diff --git a/notebooks/CoO.ipynb b/notebooks/CoO.ipynb
diff --git a/notebooks/CrO.ipynb b/notebooks/CrO.ipynb
diff --git a/package-lock.json b/package-lock.json
diff --git a/package.json b/package.json
@@ -15,8 +15,8 @@
     "write-heading-ids": "docusaurus write-heading-ids"
   },
   "dependencies": {
-    "@docusaurus/core": "2.4.0",
-    "@docusaurus/preset-classic": "2.4.0",
+    "@docusaurus/core": "2.4.1",
+    "@docusaurus/preset-classic": "2.4.1",
     "@easyops-cn/docusaurus-search-local": "^0.35.0",
     "@mdx-js/react": "^1.6.22",
     "@svgr/webpack": "^5.5.0",

diff --git a/src/CoO/CoO-U.pdos_atm#1(Co1)_wfc#3(d) b/src/CoO/CoO-U.pdos_atm#1(Co1)_wfc#3(d)
diff --git a/src/CoO/CoO-U.pdos_atm#3(O)_wfc#2(p) b/src/CoO/CoO-U.pdos_atm#3(O)_wfc#2(p)
diff --git a/src/CoO/CoO.pdos_atm#1(Co1)_wfc#3(d) b/src/CoO/CoO.pdos_atm#1(Co1)_wfc#3(d)
diff --git a/src/CoO/CoO.pdos_atm#3(O)_wfc#2(p) b/src/CoO/CoO.pdos_atm#3(O)_wfc#2(p)
diff --git a/src/CoO/projwfc.CoO.in b/src/CoO/projwfc.CoO.in
@@ -0,0 +1,9 @@
+&projwfc
+  prefix='CoO'
+  outdir='/tmp/CoO/'
+  ngauss = 0,
+  degauss = 0.005,
+  Emin = -15.0,
+  Emax =  30.0,
+  DeltaE = 0.01
+/
diff --git a/src/CoO/projwfc.CoO_U.in b/src/CoO/projwfc.CoO_U.in
@@ -0,0 +1,9 @@
+&projwfc
+  prefix='CoO-U'
+  outdir='/tmp/CoO/'
+  ngauss = 0,
+  degauss = 0.005,
+  Emin = -15.0,
+  Emax =  30.0,
+  DeltaE = 0.01
+/
diff --git a/src/CoO/pw.nscf.CoO.in b/src/CoO/pw.nscf.CoO.in
@@ -0,0 +1,45 @@
+&control
+  calculation='scf'
+  prefix='CoO'
+  pseudo_dir = '../pseudos/'
+  outdir='/tmp/CoO/'
+/
+
+&system
+  ibrav = 0,
+  celldm(1) = 8.00,
+  nat = 4,
+  ntyp = 3,
+  ecutwfc = 35.0
+  ecutrho = 280.0
+  nspin = 2
+  starting_magnetization(1) =  0.5,
+  starting_magnetization(2) = -0.5,
+  occupations = 'smearing',
+  smearing = 'mv',
+  degauss = 0.02,
+  nbnd = 40
+/
+
+&electrons
+  conv_thr =  1.d-10
+/
+
+ATOMIC_SPECIES
+  Co1  58.933194  Co_pbesol_v1.2.uspp.F.UPF
+  Co2  58.933194  Co_pbesol_v1.2.uspp.F.UPF
+  O    15.999     O.pbesol-n-kjpaw_psl.0.1.UPF
+
+ATOMIC_POSITIONS {crystal}
+  Co1      0.00000000     0.00000000     0.00000000
+  Co2      0.50000000     0.50000000     0.50000000
+  O        0.25000000     0.25000000     0.25000000
+  O        0.75000000     0.75000000     0.75000000
+
+CELL_PARAMETERS {alat}
+  0.570726115   0.570726115   1.031099100
+  0.570726115   1.031099100   0.570726115
+  1.031099100   0.570726115   0.570726115
+
+K_POINTS {automatic}
+  7 7 7 0 0 0
diff --git a/src/CoO/pw.scf.CoO.in b/src/CoO/pw.scf.CoO.in
@@ -0,0 +1,44 @@
+&control
+  calculation='scf'
+  prefix='CoO'
+  pseudo_dir = '../pseudos/'
+  outdir='/tmp/CoO/'
+/
+
+&system
+  ibrav = 0,
+  celldm(1) = 8.00,
+  nat = 4,
+  ntyp = 3,
+  ecutwfc = 35.0
+  ecutrho = 280.0
+  nspin = 2
+  starting_magnetization(1) =  0.5,
+  starting_magnetization(2) = -0.5,
+  occupations = 'smearing',
+  smearing = 'mv',
+  degauss = 0.02
+/
+
+&electrons
+  conv_thr =  1.d-10
+/
+
+ATOMIC_SPECIES
+  Co1  58.933194  Co_pbesol_v1.2.uspp.F.UPF
+  Co2  58.933194  Co_pbesol_v1.2.uspp.F.UPF
+  O    15.999     O.pbesol-n-kjpaw_psl.0.1.UPF
+
+ATOMIC_POSITIONS {crystal}
+  Co1      0.00000000     0.00000000     0.00000000
+  Co2      0.50000000     0.50000000     0.50000000
+  O        0.25000000     0.25000000     0.25000000
+  O        0.75000000     0.75000000     0.75000000
+
+CELL_PARAMETERS {alat}
+  0.570726115   0.570726115   1.031099100
+  0.570726115   1.031099100   0.570726115
+  1.031099100   0.570726115   0.570726115
+
+K_POINTS {automatic}
+ 3 3 3 0 0 0
diff --git a/src/CoO/pw.scf.CoO_U.in b/src/CoO/pw.scf.CoO_U.in
@@ -0,0 +1,48 @@
+&control
+  calculation='scf'
+  prefix='CoO-U'
+  pseudo_dir = '../pseudos/'
+  outdir='/tmp/CoO/'
+/
+
+&system
+  ibrav = 0,
+  celldm(1) = 8.00,
+  nat = 4,
+  ntyp = 3,
+  ecutwfc = 35.0
+  ecutrho = 280.0
+  nspin = 2
+  starting_magnetization(1) =  0.5,
+  starting_magnetization(2) = -0.5,
+  occupations = 'smearing',
+  smearing = 'mv',
+  degauss = 0.02
+/
+
+&electrons
+  conv_thr =  1.d-10
+/
+
+ATOMIC_SPECIES
+  Co1  58.933194  Co_pbesol_v1.2.uspp.F.UPF
+  Co2  58.933194  Co_pbesol_v1.2.uspp.F.UPF
+  O    15.999     O.pbesol-n-kjpaw_psl.0.1.UPF
+
+ATOMIC_POSITIONS {crystal}
+  Co1      0.00000000     0.00000000     0.00000000
+  Co2      0.50000000     0.50000000     0.50000000
+  O        0.25000000     0.25000000     0.25000000
+  O        0.75000000     0.75000000     0.75000000
+
+CELL_PARAMETERS {alat}
+  0.570726115   0.570726115   1.031099100
+  0.570726115   1.031099100   0.570726115
+  1.031099100   0.570726115   0.570726115
+
+K_POINTS {automatic}
+ 3 3 3 0 0 0
+
+HUBBARD ortho-atomic
+  U Co1-3d 6.3
+  U Co2-3d 6.3
diff --git a/src/CoO/run.sh b/src/CoO/run.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+QE_PATH="/workspaces/q-e-qe-7.2/bin"
+mpirun -np 4 ${QE_PATH}/pw.x -i pw.scf.CoO.in > pw.scf.CoO.out
+mpirun -np 4 ${QE_PATH}/pw.x -i pw.nscf.CoO.in > pw.nscf.CoO.out
+mpirun -np 4 ${QE_PATH}/projwfc.x -i projwfc.CoO.in > projwfc.CoO.out