add SG15

WS2/LDA-2/1-scf/scf.in

@@ -0,0 +1,42 @@
+&control
+   prefix = 'WS2'
+   pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+   !pseudo_dir = '/work2/08702/wkim94/frontera/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+   calculation = 'scf'
+   verbosity = 'high'
+/
+&system
+   ecutwfc = 20.0
+!   A = 3.290
+   ibrav = 0
+   nat = 3
+   ntyp = 2
+!   lspinorb = .true.
+!   noncolin = .true.
+   nosym = .true.
+   noinv = .true.
+   input_dft='XC-001L-012L'
+/
+&electrons
+   electron_maxstep = 100
+   conv_thr = 1e-06
+   mixing_mode = 'plain'
+   mixing_beta = 0.3
+   mixing_ndim = 8
+   diagonalization = 'david'
+   diago_david_ndim = 4
+   diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000  0.00
+1.575000000000  2.7279800219    0.00 
+0.000000000000  0.000000000000  25.0 
+ATOMIC_SPECIES 
+   W 183.84 'W.upf'
+   S 78.96  'S.upf'
+ATOMIC_POSITIONS crystal
+ W   0.33333333333333 0.33333333333333 0.5000000000 
+ S   0.66666666666667 0.66666666666667 0.4360000000 
+ S   0.66666666666667 0.66666666666667 0.5640000000 
+K_POINTS automatic
+6 6 1 0 0 0 

WS2/LDA-2/1.1-pp/compute_Vxc.py

@@ -0,0 +1,28 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+from write_cube_mod import write_cube
+
+def main():
+    vtot = Cube("./Vtot.cube")
+    vbh  = Cube("./Vbh.cube")
+    vxc_data  = vtot.data - vbh.data
+    #print(vtot.natoms)
+    #print(vtot.origin)
+    #print(vtot.NX)
+    #print(vtot.X)
+    #print(vtot.dX)
+    #print(vtot.voxel_volume)
+    #print(vtot.volume)
+    #print(vtot.structure)
+    #print(vtot.structure.volume)
+    #print(vtot.data.shape)
+    print(vxc_data.shape)
+    write_cube('Vxc.cube',vxc_data,vtot.structure)
+
+
+    return
+
+
+
+if __name__=="__main__":
+    main()

WS2/LDA-2/1.1-pp/pp.Vbh.in

@@ -0,0 +1,14 @@
+&inputpp
+   prefix  = 'WS2'
+   outdir='.'
+   filplot = 'Vbh'
+   plot_num = 11
+/
+&plot
+  nfile=1
+  filepp(1)='Vbh'
+  weight(1)=1.0
+  iflag=3
+  output_format=6
+  fileout='Vbh.cube'
+/

WS2/LDA-2/1.1-pp/pp.Vbh.out

@@ -0,0 +1,54 @@
+
+     Program POST-PROC v.7.1 starts on  5Jun2023 at 14:37: 4 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI & OpenMP), running on     256 processor cores
+     Number of MPI processes:                 1
+     Threads/MPI process:                   256
+
+     MPI processes distributed on     1 nodes
+     483689 MiB available memory on the printing compute node when the environment starts
+
+
+     Reading xml data from directory:
+
+     ./WS2.save/
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PW
+                           (   1   4   0   0   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         199     199     73                17673    17673    3753
+
+     Using Slab Decomposition
+
+
+     Calling punch_plot, plot_num =  11
+     Writing data to file  Vbh
+     Reading data from file  Vbh
+
+     Writing data to be plotted to file Vbh.cube
+     Plot Type: 3D                     Output format: Gaussian cube
+
+     POST-PROC    :     27.50s CPU      1.68s WALL
+
+
+   This run was terminated on:  14:37: 5   5Jun2023            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

WS2/LDA-2/1.1-pp/pp.Vtot.in

@@ -0,0 +1,14 @@
+&inputpp
+   prefix  = 'WS2'
+   outdir='.'
+   filplot = 'Vtot'
+   plot_num = 1
+/
+&plot
+  nfile=1
+  filepp(1)='Vtot'
+  weight(1)=1.0
+  iflag=3
+  output_format=6
+  fileout='Vtot.cube'
+/

WS2/LDA-2/1.1-pp/pp.Vtot.out

@@ -0,0 +1,54 @@
+
+     Program POST-PROC v.7.1 starts on  5Jun2023 at 14:37:24 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI & OpenMP), running on     256 processor cores
+     Number of MPI processes:                 1
+     Threads/MPI process:                   256
+
+     MPI processes distributed on     1 nodes
+     483708 MiB available memory on the printing compute node when the environment starts
+
+
+     Reading xml data from directory:
+
+     ./WS2.save/
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PW
+                           (   1   4   0   0   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         199     199     73                17673    17673    3753
+
+     Using Slab Decomposition
+
+
+     Calling punch_plot, plot_num =   1
+     Writing data to file  Vtot
+     Reading data from file  Vtot
+
+     Writing data to be plotted to file Vtot.cube
+     Plot Type: 3D                     Output format: Gaussian cube
+
+     POST-PROC    :     26.55s CPU      1.65s WALL
+
+
+   This run was terminated on:  14:37:26   5Jun2023            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

WS2/LDA-2/1.1-pp/read_cube.py

@@ -0,0 +1,23 @@
+import numpy as np
+from pymatgen.io.cube import Cube
+
+def main():
+    vtot = Cube("./Vtot.cube")
+    print(vtot.natoms)
+    print(vtot.origin)
+    print(vtot.NX)
+    print(vtot.X)
+    print(vtot.dX)
+    print(vtot.voxel_volume)
+    print(vtot.volume)
+    print(vtot.structure)
+    print(vtot.structure.volume)
+    print(vtot.data.shape)
+
+
+    return
+
+
+
+if __name__=="__main__":
+    main()

WS2/LDA-2/1.1-pp/scf.in

@@ -0,0 +1,41 @@
+&control
+   prefix = 'WS2'
+   pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/'
+   !pseudo_dir = '/work2/08702/wkim94/frontera/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/'
+   calculation = 'scf'
+   verbosity = 'high'
+/
+&system
+   ecutwfc = 20.0
+!   A = 3.290
+   ibrav = 0
+   nat = 3
+   ntyp = 2
+!   lspinorb = .true.
+!   noncolin = .true.
+   nosym = .true.
+   noinv = .true.
+/
+&electrons
+   electron_maxstep = 100
+   conv_thr = 1e-06
+   mixing_mode = 'plain'
+   mixing_beta = 0.3
+   mixing_ndim = 8
+   diagonalization = 'david'
+   diago_david_ndim = 4
+   diago_full_acc = .true.
+/
+CELL_PARAMETERS {angstrom}
+3.1500000000000 0.000000000000  0.00
+1.575000000000  2.7279800219    0.00 
+0.000000000000  0.000000000000  25.0 
+ATOMIC_SPECIES 
+   W 183.84 'W.upf'
+   S 78.96  'S.upf'
+ATOMIC_POSITIONS crystal
+ W   0.33333333333333 0.33333333333333 0.5000000000 
+ S   0.66666666666667 0.66666666666667 0.4360000000 
+ S   0.66666666666667 0.66666666666667 0.5640000000 
+K_POINTS automatic
+6 6 1 0 0 0