SAMBA-ilum 1.0.0.433__tar.gz → 1.0.0.435__tar.gz

{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.435}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.433
+Version: 1.0.0.435
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.435}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.433
+Version: 1.0.0.435
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.435}/SAMBA_ilum.egg-info/SOURCES.txt

@@ -25,6 +25,7 @@ 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-1.0.0.433 → samba_ilum-1.0.0.435}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.433'
+version = '1.0.0.435'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.435}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input

@@ -13,6 +13,8 @@ replace_type_pseudo = 'PAW_PBE'; replace_type_XC = 'GGA'
 #=======================================================
 
 
+#=======================================================
+type_lattice = 2                            # [1] Redes 1D (Periodico em X);  [2] Redes 2D (Periodico em XY);   [3] Redes 3D - Bulk
 #=======================================================
 tasks = ['relax', 'scf', 'bands', 'dos']    # tasks = ['z-scan', 'xy-scan', 'relax', 'scf', 'bands', 'dos', 'bader']
 type  = ['sem_SO','com_SO']                 # type  = ['sem_SO','com_SO']
@@ -23,6 +25,8 @@ dipol = 'none'            # Utilize as opções:  'none',  'center_cell'  or  'c
 #=======================================================
 magnet_mode = 'default'   # Utilize as opções:  'default',  'MAGMOM=0'  or  'NUPDOWN=0'
 #=======================================================
+U_correction = 0          # Correção de Hubbard (U): [0] para desativar, [1] para ativar
+#=======================================================
 vdW = 0               # Correção de van der Waals utilizada:  [0] desabilita a correção de van der Waals.
                       # Correção aplicado em todos os cálculos (com e sem SO)
 #-------------------------------------------------------
@@ -36,7 +40,6 @@ ENCUT_min = 500       # Valor mínimo para a energia de corte em eV
                       #             ENCUT refere-se ao maior valor de energia de corte presente no arquivo POTCAR
 fator_encut = 1.3     # Fator de multiplicação para o critério da energia de corte utilizada
 #=======================================================
-type_lattice = 2      # [1] Redes 1D (Periodico em X);  [2] Redes 2D (Periodico em XY);   [3] Redes 3D - Bulk
 type_k_dens  = 1      # [1] KPOINTS (Monkhorst-Pack);   [2] KPOINTS (Gamma);   [3] INCAR (KSPACING Monkhorst-Pack);   [4] INCAR (KSPACING Gamma)
 k_dens_relax = 12     # Cálculo de relaxação:            nº de pontos-k por Å^-1
 k_dens_scf   = 12     # Cálculo auto-consistente (scf):  nº de pontos-k por Å^-1

{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.435}/samba_ilum/src/bader_poscar.py

@@ -49,12 +49,20 @@ os.mkdir(dir_task + '/HeteroStructure')
 os.mkdir(dir_task + '/HeteroStructure' + '/inputs')
 shutil.copyfile(dir_codes + '/INPUTS/inputs_VASProcar/input.vasprocar.locpot', dir_task + '/HeteroStructure' + '/inputs' + '/input.vasprocar.locpot')
 shutil.copyfile(dir_task + '/POSCAR', dir_task + '/HeteroStructure' + '/POSCAR')
+if (U_correction = 1):
+   shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_task + '/HeteroStructure' + '/hubbard_correction.py')
+   exec(open(dir_task + '/HeteroStructure' + '/hubbard_correction.py').read())
+   shutil.rmtree(dir_task + '/HeteroStructure' + '/hubbard_correction.py')
 
 for m in range(n_Lattice):
     os.mkdir(dir_task + '/material_' + str(m+1))
     os.mkdir(dir_task + '/material_' + str(m+1) + '/inputs')
     shutil.copyfile(dir_codes + '/INPUTS/inputs_VASProcar/input.vasprocar.locpot', dir_task + '/material_' + str(m+1) + '/inputs/input.vasprocar.locpot')
-    #----------------------------------------------------------------------------------------------------------------------------------------------------
+    if (U_correction = 1):
+       shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_task + '/material_' + str(m+1) + '/hubbard_correction.py')
+       exec(open(dir_task + '/material_' + str(m+1) + '/hubbard_correction.py').read())
+       shutil.rmtree(dir_task + '/material_' + str(m+1) + '/hubbard_correction.py')
+    #------------------------------------------------------------------------------
     poscar = open(dir_task + '/POSCAR', 'r')
     poscar_new = open(dir_task + '/material_' + str(m+1) + '/POSCAR', 'w')
     #---------------------------------------------------------------------

{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.435}/samba_ilum/src/data-base_json.py

@@ -40,7 +40,7 @@ kpoints_file = []
 kpath = []
 #---------
 if os.path.isdir('output/Bandas'):     dir_kpath = 'bands'
-if os.path.isdir('output/Bandas.SO'):  dir_kpath = 'bands.SO'
+if os.path.isdir('output/Bandas_SO'):  dir_kpath = 'bands.SO'
 #-----------------------------------------------------------------------------
 if os.path.isfile(dir_kpath + '/' + 'KPOINTS'): kpoints_file.append('KPOINTS')
 #--------------------------------------------------------------------------------------

samba_ilum-1.0.0.435/samba_ilum/src/hubbard_correction.py

@@ -0,0 +1,48 @@
+# SAMBA_ilum Copyright (C) 2024 - Closed source
+
+
+import sys
+import os
+
+
+with open('POSCAR', "r") as file: lines = file.readlines()
+elements  = lines[5].split()
+
+U_VALORES = {"Sc": 3.0, "Ti": 4.0, "V": 3.1, "Cr": 3.5, "Mn": 3.9, "Fe": 5.3, "Co": 3.3, "Ni": 6.2,
+             "Cu": 4.0, "Zn": 0.0, "Y": 3.2, "Zr": 2.0, "Nb": 1.5, "Mo": 2.0, "Ru": 1.5, "Rh": 1.5,
+             "Ag": 1.5, "Cd": 0.0, "W": 2.0, "Pb": 0.5, "O": 5.3, "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 = {"Sc": 2, "Ti": 2, "V": 2, "Cr": 2, "Mn": 2, "Fe": 2, "Co": 2, "Ni": 2, "Cu": 2,
+                 "Zn": 2, "Y": 2, "Zr": 2, "Nb": 2, "Mo": 2, "Ru": 2, "Rh": 2, "Ag": 2, "Cd": 2,
+                 "W": 2, "Pb": 1, "O": 1, "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}
+
+lmaxmix = 2
+if any(LDAUL_VALORES.get(el, -1) == 2 for el in elementos): lmaxmix = 3  # d-orbitals
+if any(LDAUL_VALORES.get(el, -1) == 3 for el in elementos): lmaxmix = 4  # f-orbitals
+
+#============================================
+# LDA+U/GGA+U Configuration =================
+#============================================
+LDAU = ".TRUE."
+LDAUTYPE = "2"
+LDAUL = " ".join(str(LDAUL_VALORES.get(el, -1)) for el in elements )
+LDAUU = " ".join(str(U_VALORES.get(el, 0.0)) for el in elements )
+LDAUJ = " ".join("0.0" for _ in elements )
+LDAUPRINT = "1"
+
+#============================================
+# Updating INCAR file =======================
+#============================================
+with open("INCAR", "a") as output_file:
+    output_file.write(f"# GGA+U =================\n")
+    output_file.write(f"LDAU = {LDAU}\n")
+    output_file.write(f"LMAXMIX = {lmaxmix}\n")
+    output_file.write(f"LDAUTYPE = {LDAUTYPE}\n")
+    output_file.write(f"LDAUL = {LDAUL}\n")
+    output_file.write(f"LDAUU = {LDAUU}\n")
+    output_file.write(f"LDAUJ = {LDAUJ}\n")
+    output_file.write(f"LDAUPRINT = {LDAUPRINT}\n")
+    output_file.write(f"# =======================\n")

{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.435}/samba_ilum/src/make_files.py

@@ -183,7 +183,11 @@ for i in range(len(files)):
         shutil.copyfile(dir_files + '/Structures' + '/' + files[i], dir_task + '/POSCAR')
         shutil.copyfile(dir_files + '/Structures' + '/' + files[i], dir_task + '/CONTCAR')
         shutil.copyfile(dir_codes + '/contcar_update.py', dir_task + '/contcar_update.py')
-        #================================================================================================
+        if (U_correction = 1 and task[j][:5] == 'bader' != 'bader'):
+           shutil.copyfile(dir_codes + '/hubbard_correction.py', dir_task + '/hubbard_correction.py')
+           exec(open(dir_task + '/hubbard_correction.py').read())
+           shutil.rmtree(dir_task + '/hubbard_correction.py')
+        #=========================================================
         if task[j] in ['a-scan', 'z-scan', 'xy-scan', 'xyz-scan']:
            shutil.copyfile(dir_codes + '/' + task[j] + '_analysis.py', dir_task + '/' + task[j] + '_analysis.py')
            shutil.copyfile(dir_codes + '/' + task[j] + '.py', dir_task + '/' + task[j] + '.py')

{samba_ilum-1.0.0.433 → samba_ilum-1.0.0.435}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.433",
+    version = "1.0.0.435",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",