SAMBA-ilum 1.1.0.117__tar.gz → 1.1.0.119__tar.gz

samba_ilum-1.1.0.119/MANIFEST.in

@@ -0,0 +1 @@
+recursive-include samba_ilum/src *

{samba_ilum-1.1.0.117 → samba_ilum-1.1.0.119}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.117
+Version: 1.1.0.119
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.117 → samba_ilum-1.1.0.119}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.117
+Version: 1.1.0.119
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

samba_ilum-1.1.0.119/SAMBA_ilum.egg-info/SOURCES.txt

@@ -0,0 +1,67 @@
+LICENSE.txt
+MANIFEST.in
+README.md
+setup.cfg
+setup.py
+SAMBA_ilum.egg-info/PKG-INFO
+SAMBA_ilum.egg-info/SOURCES.txt
+SAMBA_ilum.egg-info/dependency_links.txt
+SAMBA_ilum.egg-info/entry_points.txt
+SAMBA_ilum.egg-info/requires.txt
+SAMBA_ilum.egg-info/top_level.txt
+samba_ilum/__init__.py
+samba_ilum/__main__.py
+samba_ilum/src/BZ_2D.py
+samba_ilum/src/HeteroStructure_Generator.py
+samba_ilum/src/_info_pseudo.py
+samba_ilum/src/a-scan.py
+samba_ilum/src/a-scan_analysis.py
+samba_ilum/src/bader
+samba_ilum/src/bader_poscar.py
+samba_ilum/src/bader_update.py
+samba_ilum/src/cell_check.py
+samba_ilum/src/charge_transfer.py
+samba_ilum/src/chgsum.pl
+samba_ilum/src/contcar_update.py
+samba_ilum/src/data-base_json.py
+samba_ilum/src/data-base_union.py
+samba_ilum/src/energy_scan.py
+samba_ilum/src/hubbard_correction.py
+samba_ilum/src/job.py
+samba_ilum/src/kpoints.py
+samba_ilum/src/lattice_plot3d.py
+samba_ilum/src/make_files.py
+samba_ilum/src/output.py
+samba_ilum/src/poscar_fix_direct_coord.py
+samba_ilum/src/potcar.py
+samba_ilum/src/vdW_DF.py
+samba_ilum/src/xy-scan.py
+samba_ilum/src/xy-scan_analysis.py
+samba_ilum/src/xyz-scan.py
+samba_ilum/src/xyz-scan_analysis.py
+samba_ilum/src/z-scan.py
+samba_ilum/src/z-scan_analysis.py
+samba_ilum/src/INPUTS/Hubbard_U_values.txt
+samba_ilum/src/INPUTS/INCAR_a-scan
+samba_ilum/src/INPUTS/INCAR_bader
+samba_ilum/src/INPUTS/INCAR_bader.SO
+samba_ilum/src/INPUTS/INCAR_bands
+samba_ilum/src/INPUTS/INCAR_bands.SO
+samba_ilum/src/INPUTS/INCAR_dos
+samba_ilum/src/INPUTS/INCAR_dos.SO
+samba_ilum/src/INPUTS/INCAR_relax
+samba_ilum/src/INPUTS/INCAR_scf
+samba_ilum/src/INPUTS/INCAR_scf.SO
+samba_ilum/src/INPUTS/INCAR_xy-scan
+samba_ilum/src/INPUTS/INCAR_xyz-scan
+samba_ilum/src/INPUTS/INCAR_z-scan
+samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input
+samba_ilum/src/INPUTS/SAMBA_WorkFlow.input
+samba_ilum/src/INPUTS/vdw_kernel.bindat
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.dos
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.location
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.locpot
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.orbitals
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin

samba_ilum-1.1.0.119/samba_ilum/__init__.py

@@ -0,0 +1,313 @@
+# SAMBA_ilum Copyright (C) 2025 - Closed source
+
+import numpy as np
+import subprocess
+import itertools
+import shutil
+import time
+import sys
+import os
+
+#----------------
+dir_codes = 'src'
+dir_files = os.getcwd()
+os.chdir(os.path.dirname(os.path.realpath(__file__)))
+dir_samba = os.path.dirname(os.path.realpath(__file__))
+print(f'{dir_samba}')
+#--------------------
+
+version = '1.1.0.119'
+
+print(" ")
+print("=============================================================")
+print(f'SAMBA_ilum v{version} Copyright (C) 2025 --------------------')
+print("Closed source: Adalberto Fazzio's research group (Ilum|CNPEM)")
+print("Author: Augusto de Lelis Araujo -----------------------------")
+print("=============================================================")
+print(" ")
+print("   _____ ___    __  _______  ___       _ __              ")
+print("  / ___//   |  /  |/  / __ )/   |     (_) /_  ______ ___ ")
+print("""  \__ \/ /| | / /|_/ / __  / /| |    / / / / / / __ `___\ """)
+print(" ___/ / ___ |/ /  / / /_/ / ___ |   / / / /_/ / / / / / /")
+print("/____/_/  |_/_/  /_/_____/_/  |_|  /_/_/\__,_/_/ /_/ /_/ ")
+print(f'Simulation and Automated Methods for Bilayer Analysis v{version}')
+print(" ")
+
+#------------------------------------------------
+# Checking for updates for SAMBA ----------------
+#------------------------------------------------
+try:
+    url = f"https://pypi.org/pypi/{'samba_ilum'}/json"
+    response = requests.get(url)
+    dados = response.json()
+    current_version = dados['info']['version']; current_version = str(current_version)
+    if (current_version != version):
+       print(" ")
+       print("--------------------------------------------------------------")
+       print("        !!!!! Your SAMBA version is out of date !!!!!         ")
+       print("--------------------------------------------------------------")
+       print("    To update, close the SAMBA and enter into the terminal:   ")
+       print("                 pip install --upgrade samba                  ")
+       print("--------------------------------------------------------------")
+       print(" ")
+       print(" ")
+    ...
+except Exception as e:
+    print("--------------------------------------------------------------")
+    print("    !!!! Unable to verify the current version of SAMBA !!!!   ")
+    print("--------------------------------------------------------------") 
+    print(" ")
+
+
+# ------------------------------------------------------------------------------
+# Checking if the "run.input" file exists --------------------------------------
+# ------------------------------------------------------------------------------
+run_input = 'not'
+#----------------
+if os.path.isfile(dir_files + '/run.input'): run_input = 'yes'
+else: run_input = 'not'
+# ----------------------
+if (run_input == 'yes'):
+   run = open(dir_files + '/run.input', "r")
+   VTemp = run.readline().split()
+   if (len(VTemp) == 3): tarefa = int(VTemp[2])
+
+
+if(run_input == 'not'):
+   print("######################################################################")
+   print("# What do you want to run? ===========================================")
+   print("# ====================================================================")
+   print("# [0] Generate SAMBA execution inputs                                 ")
+   print("# --------------------------------------------------------------------")
+   print("# [1] Heterostructure Generator                                       ")
+   print("# [2] WorkFlow: High Throughput DFT (inputs + job)                    ")
+   print("# --------------------------------------------------------------------")
+   print("# [3] Customize internal WorkFlow inputs (INPUTS folder)              ")
+   print("######################################################################")
+   print("A tutorial on how to use the SAMBA is available on GitHub at the link:")
+   print("https://github.com/Augusto-de-Lelis-Araujo/SAMBA/blob/main/README.md  ")
+   print("######################################################################")
+   tarefa = input(" "); tarefa = int(tarefa)
+   print(" ")
+
+
+if (tarefa == 0):
+   shutil.copyfile(dir_codes + '/INPUTS/SAMBA_WorkFlow.input', dir_files + '/SAMBA_WorkFlow.input')
+   shutil.copyfile(dir_codes + '/INPUTS/SAMBA_HeteroStructure.input', dir_files + '/SAMBA_HeteroStructure.input')
+
+
+if (tarefa == 1):
+   #--------------------------------------------------------------------------------------------------
+   # Checking if the "SAMBA_HeteroStructure.input" file exists, if it does not exist it is created ---
+   #--------------------------------------------------------------------------------------------------
+   if os.path.isfile(dir_files + '/SAMBA_HeteroStructure.input'):
+      0 == 0
+   else:
+      shutil.copyfile(dir_codes + '/SAMBA_HeteroStructure.input', dir_files + '/SAMBA_HeteroStructure.input')
+      #------------------------------------------------------------------------------------------------------
+      print(" ")
+      print("==============================================================")
+      print("Generated SAMBA_HeteroStructure.input file !!! ===============")
+      print("--------------------------------------------------------------")
+      print("Configure the SAMBA_HeteroStructure.input file and run the ---")
+      print("                                                code again ---")
+      print("==============================================================")
+      print(" ")
+      #--------------------------------------------------------
+      confirmacao = input (" "); confirmacao = str(confirmacao)
+      sys.exit()
+      #---------
+
+   #------------------------------------------------------------
+   exec(open(dir_files + '/SAMBA_HeteroStructure.input').read())
+   #------------------------------------------------------------
+   separacao1 = separation_1
+   separacao2 = separation_2
+   #------------------------
+   if (loop_ht == 0):
+      Lattice1 = Lattice1.replace(".vasp","") + ".vasp"
+      Lattice2 = Lattice2.replace(".vasp","") + ".vasp"
+      Lattice3 = Lattice3.replace(".vasp","") + ".vasp"
+   #---------------------------------------------------
+
+   #=============================================================
+   # Fixing the coordinates of POSCAR files in direct form ======
+   #=============================================================
+   dir_files_in = dir_poscar 
+   exec(open(dir_codes + '/poscar_fix_direct_coord.py').read())
+   #=============================================================
+   # Checking the structure of POSCAR files, regarding the ======
+   # rotation angle in relation to the z-axis ===================
+   #=============================================================
+   exec(open(dir_codes + '/cell_check.py').read())
+   #=============================================================
+
+   if (loop_ht == 1):
+      #--------------
+      n_Lattice = 2
+      #--------------------------------------------------------------------------
+      # Checking for existence of non-empty file 'check_list_loop.txt' ----------
+      #--------------------------------------------------------------------------
+      temp_check = 0
+      #-------------
+      check_list_dir = dir_files + '/check_list_loop.txt'
+      if os.path.exists(check_list_dir) and os.path.getsize(check_list_dir) != 0:
+         check = np.loadtxt(check_list_dir, dtype='str');  check.shape
+         n_ht = check[:,0];  mat1 = check[:,1];  mat2 = check[:,2]
+         temp_check = 1
+      #------------------------------
+      if (temp_check == 0): nloop = 0
+      if (temp_check == 1): nloop = len(mat1)
+      #--------------------------------------
+      temp_dir = dir_files + '/' + dir_poscar
+      files0 = [name for name in os.listdir(temp_dir) if os.path.isfile(os.path.join(temp_dir, name))]  # Listando os arquivos dentro do diretório "dir_poscar"
+      files = sorted(files0)
+      #---------------------------------------------------------------------
+      # bilayer_materials = list(itertools.combinations(files, 2))
+      # for material in files:  bilayer_materials.append((material, material))
+      #---------------------------------------------------------------------
+      bilayer_materials = []
+      for material1 in files:
+          for material2 in files:
+              bilayer_materials.append((material1, material2))
+      #-------------------------------------------------------
+      vistos = set()   
+      new_bilayer_materials = []                      # List to store unique elements
+      for elemento in bilayer_materials:          
+          elem_ordenado = tuple(sorted(elemento))     # Sorts the elements (ignoring permutations)
+          if elem_ordenado not in vistos:
+              new_bilayer_materials.append(elemento)  # Adding elements that do not have permutations
+              vistos.add(elem_ordenado)
+      bilayer_materials = new_bilayer_materials       # Saving the new list with the permutations removed
+      #-------------------------------------------------------
+      for loop in range(len(bilayer_materials)):
+          Lattice1 = bilayer_materials[loop][0]
+          Lattice2 = bilayer_materials[loop][1]
+          Lattice3 = ''
+          #------
+          run = 1
+          #-------------------
+          if (temp_check == 1):
+             for mnt in range(len(mat1)):
+                 temp0_mat1 = str(mat1[mnt]); temp0_mat2 = str(mat2[mnt])
+                 temp1_mat1 = Lattice1.replace('.vasp', ''); temp1_mat2 = Lattice2.replace('.vasp', '')
+                 if ( (temp0_mat1 == temp1_mat1 and temp0_mat2 == temp1_mat2) or (temp0_mat1 == temp1_mat2 and temp0_mat2 == temp1_mat1) ): run = 0
+                 #---------------------------------------------------------------------------------------------------------------------------------
+
+          if ( temp_check == 0 or (temp_check == 1 and run == 1) ):
+             #------------------------------------------------------------------
+             # Heterostructure loop check_list ---------------------------------
+             #------------------------------------------------------------------
+             nloop += +1
+             if (nloop >= 0    and nloop < 10):   nloop2 = '000' + str(nloop)
+             if (nloop >= 10   and nloop < 100):  nloop2 = '00'  + str(nloop)
+             if (nloop >= 100  and nloop < 1000): nloop2 = '0'   + str(nloop)
+             if (nloop >  1000):                  nloop2 =         str(nloop)
+             dir_loop = str(nloop2) + '--' + Lattice1.replace('.vasp', '') + '--' + Lattice2.replace('.vasp', '')
+             #---------------------------------------------------------------------------------------------------
+             check_list = open(dir_files + '/check_list_loop.txt', 'a')
+             t_Lattice1 = Lattice1.replace('.vasp', ' ');  t_Lattice2 = Lattice2.replace('.vasp', ' ')   
+             if (n_Lattice == 2):
+                check_list.write(f'{nloop2} {t_Lattice1} {t_Lattice2} \n')
+             if (n_Lattice == 3):
+                t_Lattice3 = Lattice3.replace('.vasp', ' ')
+                check_list.write(f'{nloop2} {t_Lattice1} {t_Lattice2} {t_Lattice3} \n')
+             check_list.close()
+             #-----------------
+
+             try:
+                 exec(open(dir_codes + '/HeteroStructure_Generator.py').read())
+                 ...
+             except SystemExit as e: 0 == 0
+             except Exception as e: 0 == 0     
+             #----------------------------
+
+   if (loop_ht == 0): exec(open(dir_codes + '/HeteroStructure_Generator.py').read())
+
+
+if (tarefa == 2):
+   #-------------------------------------------------------------------------------------------
+   # Checking if the "SAMBA_WorkFlow.input" file exists, if it does not exist it is created ---
+   #-------------------------------------------------------------------------------------------
+   if os.path.isfile(dir_files + '/SAMBA_WorkFlow.input'):
+      0 == 0
+   else:
+      shutil.copyfile(dir_codes + '/SAMBA_WorkFlow.input', dir_files + '/SAMBA_WorkFlow.input')
+      #----------------------------------------------------------------------------------------
+      print(" ")
+      print("==============================================================")
+      print("SAMBA_WorkFlow.input file generated !!! ======================")
+      print("--------------------------------------------------------------")
+      print("Configure the SAMBA_WorkFlow.input file and run the code again")
+      print("==============================================================")
+      print(" ")
+      #--------------------------------------------------------
+      confirmacao = input (" "); confirmacao = str(confirmacao)
+      sys.exit()
+      #---------
+
+   #----------------------------------------------------
+   # Checking if the "WorkFlow_INPUTS" folder exists ---
+   #----------------------------------------------------
+   if os.path.isdir(dir_files + '/WorkFlow_INPUTS'):
+      dir_inputs = dir_files + '/WorkFlow_INPUTS'
+   else:
+      dir_inputs = dir_codes + '/INPUTS'
+   #------------------------------------------------------
+   dir_inputs_vasprocar = dir_inputs + '/inputs_VASProcar'
+   #------------------------------------------------------
+
+   #------------------------------------------------
+   # Checking if the "POTCAR" folder exists --------
+   #------------------------------------------------
+   if os.path.isdir(dir_files + '/POTCAR'):
+      0 == 0
+   else:
+      print('')
+      print('Warning: -----------------------------------------')
+      print('Missing POTCAR folder and POTCAR_[ion] files -----')
+      print('Enter and then press [ENTER] to continue ---------')
+      print('--------------------------------------------------')
+      confirmacao = input (" "); confirmacao = str(confirmacao)
+   #------------------------------------
+   dir_pseudo = dir_files + '/POTCAR'
+   shutil.copyfile(dir_codes + '/_info_pseudo.py', dir_pseudo + '/_info_pseudo.py')
+   os.chdir(dir_pseudo)
+   exec(open(dir_pseudo + '/_info_pseudo.py').read())
+   os.chdir(dir_samba)
+   #------------------
+
+   #-----------------------------------------------------
+   exec(open(dir_files + '/SAMBA_WorkFlow.input').read())
+   #-----------------------------------------------------
+   vacuo = vacuum
+   #-------------
+   dir_out   = dir_files + '/' + dir_o
+   #----------------------------------
+   task = []
+   for i in range(len(tasks)):
+       if (tasks[i] == 'a-scan' or tasks[i] == 'z-scan' or tasks[i] == 'xy-scan' or tasks[i] == 'xyz-scan' or tasks[i] == 'relax'):  task.append(tasks[i])
+       for j in range(len(type)):
+           if (type[j] == 'sem_SO'):  rot = '' 
+           if (type[j] == 'com_SO'):  rot = '.SO' 
+           if (tasks[i] != 'a-scan' and tasks[i] != 'z-scan' and tasks[i] != 'xy-scan' and tasks[i] != 'xyz-scan' and tasks[i] != 'relax'):  task.append(tasks[i] + rot)
+   #--------------------------------------------------------------------------------------------------------------------------------------------------------------------
+
+   #=============================================================
+   # Fixing the coordinates of POSCAR files in direct form ======
+   #=============================================================
+   dir_files_in = 'Structures'
+   exec(open(dir_codes + '/poscar_fix_direct_coord.py').read())
+   #=============================================================
+   exec(open(dir_codes + '/make_files.py').read())
+   #=============================================================
+
+
+if (tarefa == 3):  shutil.copytree(dir_codes + '/INPUTS', dir_files + '/WorkFlow_INPUTS')
+
+
+print(" ")
+print("=============")
+print("Completed ===")
+print("=============")
+print(" ")

samba_ilum-1.1.0.119/samba_ilum/__main__.py

@@ -0,0 +1,8 @@
+# SAMBA_ilum Copyright (C) 2025 - Closed source
+
+def main():
+    import os
+    path_code = os.path.dirname(os.path.realpath(__file__))
+    exec(open(path_code + '/__init__.py').read())
+if __name__ == '__main__':
+    main()

samba_ilum-1.1.0.119/samba_ilum/src/INPUTS/Hubbard_U_values.txt

@@ -0,0 +1,13 @@
+# SAMBA_ilum Copyright (C) 2025 - Closed source
+
+
+
+U_VALORES = {"Cr": 3.5, "Mn": 3.9, "Fe": 5.3, "Co": 3.3, "Ni": 6.2, "Cu": 4.0,  
+             "La": 6.0, "Ce": 5.0, "Nd": 5.0, "Sm": 5.0, "Eu": 5.0, "Gd": 5.0,  
+             "Tb": 5.0, "Dy": 5.0, "Ho": 5.0, "Er": 5.0, "Tm": 5.0, "Yb": 5.0, "U": 4.0}
+
+
+
+LDAUL_VALORES = {"Cr": 2, "Mn": 2, "Fe": 2, "Co": 2, "Ni": 2, "Cu": 2,  
+                 "La": 3, "Ce": 3, "Nd": 3, "Sm": 3, "Eu": 3, "Gd": 3,  
+                 "Tb": 3, "Dy": 3, "Ho": 3, "Er": 3, "Tm": 3, "Yb": 3, "U": 3}

samba_ilum-1.1.0.119/samba_ilum/src/INPUTS/INCAR_a-scan

@@ -0,0 +1,21 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+# replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# vdW_DF
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# ALGO
+LORBIT = 10
+# NCORE

samba_ilum-1.1.0.119/samba_ilum/src/INPUTS/INCAR_bader

@@ -0,0 +1,26 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# # LDIPOL = .TRUE.
+# # IDIPOL = 3
+# # DIPOL
+# MAGNETIC
+# ALGO
+LORBIT = 10
+LAECHG=.TRUE.
+LVTOT = .TRUE.
+# NCORE

samba_ilum-1.1.0.119/samba_ilum/src/INPUTS/INCAR_bader.SO

@@ -0,0 +1,27 @@
+SYSTEM = "VASP-SO"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# # LDIPOL = .TRUE.
+# # IDIPOL = 3
+# # DIPOL
+# MAGNETIC
+# ALGO
+LSORBIT = .TRUE.
+GGA_COMPAT = .FALSE.
+LORBIT = 10
+LAECHG=.TRUE.
+LVTOT = .TRUE.
+# NCORE

samba_ilum-1.1.0.119/samba_ilum/src/INPUTS/INCAR_bands

@@ -0,0 +1,24 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+ICHARG = 11
+LCHARG = .FALSE.
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# ALGO
+LORBIT = 11
+LVTOT = .TRUE.
+# NCORE

samba_ilum-1.1.0.119/samba_ilum/src/INPUTS/INCAR_bands.SO

@@ -0,0 +1,25 @@
+SYSTEM = "VASP-SO"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+ICHARG = 11
+LCHARG = .FALSE.
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# ALGO
+LSORBIT = .TRUE.
+GGA_COMPAT = .FALSE.
+LORBIT = 11
+LVTOT = .TRUE.
+# NCORE

samba_ilum-1.1.0.119/samba_ilum/src/INPUTS/INCAR_dos

@@ -0,0 +1,25 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+replace_ispin
+ISMEAR = -5
+SIGMA = 0.001
+NEDOS = 3001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# MAGNETIC
+# ALGO
+LORBIT = 11
+# NCORE

samba_ilum-1.1.0.119/samba_ilum/src/INPUTS/INCAR_dos.SO

@@ -0,0 +1,26 @@
+SYSTEM = "VASP-SO"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+ISMEAR = -5
+SIGMA = 0.001
+NEDOS = 3001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# MAGNETIC
+# ALGO
+LSORBIT = .TRUE.
+GGA_COMPAT = .FALSE.
+LORBIT = 11
+# NCORE

samba_ilum-1.1.0.119/samba_ilum/src/INPUTS/INCAR_relax

@@ -0,0 +1,26 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+# replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 201
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# vdW_DF
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# ALGO
+# LSORBIT = .TRUE.
+# GGA_COMPAT = .FALSE.
+LORBIT = 10
+# NCORE

samba_ilum-1.1.0.119/samba_ilum/src/INPUTS/INCAR_scf

@@ -0,0 +1,25 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# MAGNETIC
+# ALGO
+LORBIT = 10
+LVTOT = .TRUE.
+# NCORE