SAMBA-ilum 1.0.0.528__tar.gz → 1.0.0.530__tar.gz

{samba_ilum-1.0.0.528 → samba_ilum-1.0.0.530}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.528
+Version: 1.0.0.530
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.528 → samba_ilum-1.0.0.530}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.528
+Version: 1.0.0.530
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.528 → samba_ilum-1.0.0.530}/SAMBA_ilum.egg-info/SOURCES.txt

@@ -23,7 +23,6 @@ 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_json_fix.py
 samba_ilum/src/data-base_union.py
 samba_ilum/src/energy_scan.py
 samba_ilum/src/hubbard_correction.py

{samba_ilum-1.0.0.528 → samba_ilum-1.0.0.530}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.528'
+version = '1.0.0.530'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.528 → samba_ilum-1.0.0.530}/samba_ilum/src/HeteroStructure_Generator.py

@@ -1974,6 +1974,23 @@ for i in range(len(files)):
     #-------------------------
     VTemp1 = VTemp[-1].split()
     #-------------------------
+    pulo = n_Lattice +4 
+    tag1_str  = VTemp[pulo + 1];   tag1  = [float(x) for x in tag1_str.split('_')]    # mismatch_areas_12_21
+    tag2_str  = VTemp[pulo + 5];   tag2  = [float(x) for x in tag2_str.split('_')]    # var_areas
+    tag3_str  = VTemp[pulo + 9];   tag3  = [float(x) for x in tag3_str.split('_')]    # var_vectors
+    tag4_str  = VTemp[pulo + 13];  tag4  = [float(x) for x in tag4_str.split('_')]    # mismatch_angles_12_21
+    tag5_str  = VTemp[pulo + 17];  tag5  = [float(x) for x in tag5_str.split('_')]    # var_angles
+    tag6_str  = VTemp[pulo + 21];  tag6  = [float(x) for x in tag6_str.split('_')]    # rotation_angle
+    tag7_str  = VTemp[pulo + 25];  tag7  = [float(x) for x in tag7_str.split('_')]    # MSCell_1
+    tag8_str  = VTemp[pulo + 29];  tag8  = [float(x) for x in tag8_str.split('_')]    # MSCell_2
+    tag9_str  = VTemp[pulo + 33];  tag9  = [float(x) for x in tag9_str.split('_')]    # MDeform_1
+    tag10_str = VTemp[pulo + 37];  tag10 = [float(x) for x in tag10_str.split('_')]   # MDeform_2
+    #--------------------------------------------------------------------------------------------
+    data_hash = [tag1, tag2, tag3, tag4, tag5, tag6, tag7, tag8, tag9, tag10]
+    #------------------------------------------------------------------------
+    new_id = hashlib.sha1(json.dumps(data_hash, separators=(',', ':')).encode('utf-8')).hexdigest()[:8]
+    #--------------------------------------------------------------------------------------------------
+
 
     #-------------------------------------------------------
     VTemp = poscar.readline()
@@ -1992,22 +2009,17 @@ for i in range(len(files)):
     poscar.close()
     #-------------
 
-    #-------------------------------------------------------------
-    if ((i+1) < 10):                     number = '000' + str(i+1)
-    if ((i+1) >= 10  and (i+1) < 100):   number = '00'  + str(i+1)
-    if ((i+1) >= 100 and (i+1) < 1000):  number = '0'   + str(i+1)
-    if ((i+1) >= 1000):                  number = ''    + str(i+1) 
-    #-------------------------------------------------------------
 
     #-------------------------------------
     current_name = diret2 + files[i]
     if (n_Lattice == 2):
-       new_name = diret2 + n_ion + '_' + var_area + '_' + rotation_angle + '_' + str(VTemp1[-1]) + '+' + number + '.vasp'
+       new_name = diret2 + n_ion + '_' + var_area + '_' + rotation_angle + '_' + str(VTemp1[-1]) + '+' + new_id + '.vasp'
     if (n_Lattice == 3):
-       new_name = diret2 + n_ion + '_' + var_area + '_' + rotation_angle + '_'+ str(VTemp1[-1]) + '+' + number + '.vasp'
+       new_name = diret2 + n_ion + '_' + var_area + '_' + rotation_angle + '_'+ str(VTemp1[-1]) + '+' + new_id + '.vasp'
     os.rename(current_name, new_name)
     #--------------------------------
 
+
     #---------------------------
     poscar = open(new_name, "r")
     VTemp = poscar.readline().split()
@@ -2022,11 +2034,8 @@ for i in range(len(files)):
     #=-------------------------------------------------------
     with open(new_name, 'r') as file: line = file.readlines()
     #=-------------------------------------------------------
-    if (nion < 9): nnion = '0' + str(nion)
-    if (nion > 9): nnion = str(nion)
-    #-------------------------------
-    line[0] = t_VTemp + '_' + str(nnion) + 'atoms' + '+' + number + '\n'
-    #------------------------------------------------------------------
+    line[0] = t_VTemp + '+' + new_id + '\n'
+    #--------------------------------------
     """
     for ii in range(nion):
         VTemp = line[8+ii].split()

{samba_ilum-1.0.0.528 → samba_ilum-1.0.0.530}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.528",
+    version = "1.0.0.530",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo", 

samba_ilum-1.0.0.528/samba_ilum/src/data-base_json_fix.py

@@ -1,880 +0,0 @@
-# SAMBA_ilum Copyright (C) 2025 - Closed source
-
-from pymatgen.io.vasp import Poscar
-from pymatgen.core import Structure
-from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
-#--------------------------------------------------------
-import numpy as np
-import shutil
-import json
-import uuid
-import sys
-import os
-
-
-pseudo_type = 'PAW_PBE'
-exchange_correlation_functional = 'GGA'
-vdW = 'optB86b'
-
-
-# replace_type_pseudo
-# replace_type_XC
-# replace_type_vdW
-
-
-# =========================================
-# Checking files to be read: ==============
-# =========================================
-l_file = 'null';  l_file_SO = 'null'
-if os.path.isfile('output/info_scf.txt'):       l_file = 'info_scf.txt'
-if os.path.isfile('output/info_bands.txt'):     l_file = 'info_bands.txt'
-if os.path.isfile('output/info_scf_SO.txt'):    l_file_SO = 'info_scf_SO.txt'
-if os.path.isfile('output/info_bands_SO.txt'):  l_file_SO = 'info_bands_SO.txt'
-if (l_file == 'null' and l_file_SO == 'null'):  sys.exit(0)
-
-
-#==========================================================
-# Extracting the k-path for the Band Structure plot =======
-#==========================================================
-kpoints_file = []
-kpath = []
-kpath_label = []
-#---------------
-if os.path.isdir('output/Bandas'):     dir_kpath = 'bands'
-if os.path.isdir('output/Bandas_SO'):  dir_kpath = 'bands.SO'
-#-----------------------------------------------------------------------------
-if os.path.isfile(dir_kpath + '/' + 'KPOINTS'): kpoints_file.append('KPOINTS')
-#--------------------------------------------------------------------------------------
-nkpoints = len([file for file in os.listdir(dir_kpath) if file.startswith("KPOINTS.")])
-for i in range(nkpoints):
-    file = 'KPOINTS.' + str(i+1)
-    if os.path.isfile(dir_kpath + '/' + file): kpoints_file.append(file)
-#---------------------------------
-for i in range(len(kpoints_file)):
-    #-----------------------------
-    with open(dir_kpath + '/' + kpoints_file[i], 'r') as file: lines = file.readlines()
-    #----------------------------------------------------------------------------------
-    if (len(kpoints_file) == 1):
-       for j in range(len(lines)):
-           if (j > 3 and len(lines[j]) > 1):
-              line = lines[j].split()
-              line[3] = line[3].replace('!', '').replace('#1', 'Gamma').replace('#', '')
-              kpath.append([round(float(line[0]), 15), round(float(line[1]), 15), round(float(line[2]), 15)])
-              kpath_label.append(line[3])
-    #--------------------------------------
-    if (len(kpoints_file) > 1):
-       for j in range(len(lines)):
-           if (i == 0 and j > 3 and len(lines[j]) > 1):
-              line = lines[j].split()
-              line[3] = line[3].replace('!', '').replace('#1', 'Gamma').replace('#', '')
-              kpath.append([round(float(line[0]), 15), round(float(line[1]), 15), round(float(line[2]), 15)])
-              kpath_label.append([line[3]])
-           if (i > 0  and j > 4 and len(lines[j]) > 1):
-              line = lines[j].split()
-              line[3] = line[3].replace('!', '').replace('#1', 'Gamma').replace('#', '')
-              kpath.append([round(float(line[0]), 15), round(float(line[1]), 15), round(float(line[2]), 15)])
-#-------------------------------------------------------------
-# Removing adjacent and repeated elements from the k-path list
-#-------------------------------------------------------------
-i = 0
-while i < (len(kpath) -1):
-    if kpath[i] == kpath[i +1]: del kpath[i +1]
-    if kpath_label[i] == kpath_label[i +1]: del kpath_label[i +1]
-    else: i += 1  # Avança para o próximo par de elementos
-
-
-# ===================================================
-# Starting tags with empty values "--" ==============
-# ===================================================
-area_perc_mismatch = '--';  perc_area_change = '--';  perc_mod_vectors_change = '--';
-angle_perc_mismatch = '--';  perc_angle_change = '--';  rotation_angle = '--';
-supercell_matrix = '--';  deformation_matrix = '--';  strain_matrix = '--'
-shift_plane = '--'
-
-# =============================================================
-# Extracting Configuration Information from Heterostructure ===
-# =============================================================
-if os.path.isfile('output/POSCAR.info'):
-   #---------------------------------------
-   poscar = open('output/POSCAR.info', "r")
-   for i in range(7): VTemp = poscar.readline().split()
-   poscar.close()
-   nni = 0
-   for i in range(len(VTemp)): nni += int(VTemp[i])
-   if (nni < 9): ni = '0' + str(nni)
-   if (nni > 9): ni = str(nni)
-   #---------------------------------------
-   poscar = open('output/POSCAR.info', "r")
-   VTemp = poscar.readline().split()
-   param = float(poscar.readline())
-   poscar.close()
-   #------------------------
-   if (VTemp[0] == 'SAMBA'):
-      #----------------------------------------------------------------
-      l_materials = VTemp[1].replace('+', ' ').replace('_', '').split()
-      n_materials = len(l_materials)
-      #------------------------------------------
-      r_ions_materials = []; nions_materials = []
-      nion = 0;  passo = 0
-      #-----------------------------
-      for m in range(n_materials):
-          r_ions_materials.append( str(1 + nion) + ':')
-          nion += int(VTemp[m+2])
-          r_ions_materials[m] += str(nion)
-          nions_materials.append(int(VTemp[m+2]))
-      #------------------------------------------
-      id_materials = []
-      #--------------------
-
-
-      if (n_materials > 1):
-         #----------------------------------------------------------------------
-         area_perc_mismatch = []; angle_perc_mismatch = [];  rotation_angle = []
-         perc_area_change = [];  perc_mod_vectors_change = [];  perc_angle_change = []
-         supercell_matrix = [];  deformation_matrix = [];  strain_matrix = []
-         shift_plane = []
-         #---------------------
-         passo = n_materials +1
-         passo += 4
-         temp1 = str(VTemp[passo]).replace('_', ' ').split()
-         area_perc_mismatch.append([round(float(temp1[0]), 15), round(float(temp1[1]), 15)])
-         if (n_materials == 3):
-            area_perc_mismatch.append([round(float(temp1[2]), 15), round(float(temp1[3]), 15)])
-         #-------------------------------------------------
-         passo += 4
-         temp1 = str(VTemp[passo]).replace('_', ' ').split()
-         for ii in range(len(temp1)): perc_area_change.append(round(float(temp1[ii]), 15))
-         #--------------------------------------------------------------
-         passo += 4
-         temp1 = str(VTemp[passo]).replace('_', ' ').split()
-         perc_mod_vectors_change.append([round(float(temp1[0]), 15), round(float(temp1[1]), 15)])
-         perc_mod_vectors_change.append([round(float(temp1[2]), 15), round(float(temp1[3]), 15)])
-         if (n_materials == 3):
-            perc_mod_vectors_change.append([round(float(temp1[4]), 15), round(float(temp1[5]), 15)])
-         #------------------------------------------------------
-         passo += 4
-         temp1 = str(VTemp[passo]).replace('_', ' ').split()
-         angle_perc_mismatch.append([round(float(temp1[0]), 15), round(float(temp1[1]), 15)])
-         if (n_materials == 3):
-            angle_perc_mismatch.append([round(float(temp1[2]), 15), round(float(temp1[3]), 15)])
-         #--------------------------------------------------
-         passo += 4
-         temp1 = str(VTemp[passo]).replace('_', ' ').split()
-         for ii in range(len(temp1)): perc_angle_change.append(round(float(temp1[ii]), 15))
-         #---------------------------------------------------------------
-         passo += 4
-         temp1 = str(VTemp[passo]).replace('_', ' ').split()
-         for ii in range(len(temp1)): rotation_angle.append(round(float(temp1[ii]), 15))
-         #------------------------------------------------------------
-         for i in range(n_materials):
-             passo += 4
-             temp1 = str(VTemp[passo]).replace('_', ' ').split()
-             supercell_matrix.append([[int(temp1[0]), int(temp1[1])], [int(temp1[2]), int(temp1[3])]])
-             # supercell_matrix.append([[round(float(temp1[0]), 15), round(float(temp1[1]), 15)], [round(float(temp1[2]), 15), round(float(temp1[3]), 15)]])
-         #------------------------------------------------------------------------
-         for i in range(n_materials):
-             passo += 4
-             temp1 = str(VTemp[passo]).replace('_', ' ').split()
-             deformation_matrix.append([[round(float(temp1[0]), 15), round(float(temp1[1]), 15)], [round(float(temp1[2]), 15), round(float(temp1[3]), 15)]])
-         #--------------------------------------------------------------------------
-         for i in range(n_materials):
-             passo += 4
-             temp1 = str(VTemp[passo]).replace('_', ' ').split()
-             strain_matrix.append([[round(float(temp1[0]), 15), round(float(temp1[1]), 15)], [round(float(temp1[2]), 15), round(float(temp1[3]), 15)]])
-         #---------------------------------------------------------------------
-         passo += 4
-         temp1 = str(VTemp[passo]).replace('_', ' ').split()
-         for ii in range(len(temp1)): shift_plane.append(round(float(temp1[ii]), 15))
-         #---------------------------------------------------------
-         passo += 1
-         for i in range(n_materials):
-             id_materials.append(str(VTemp[-n_materials -1 +i]))
-      #--------------------------------------------
-      temp_id = VTemp[-1].replace('_', ' ').split()
-      if (len(temp_id) > 1): estequiometria = temp_id[0]
-      #-------------------------------------------------
-      temp_id = VTemp[-1].replace("+"," + ").split()
-      id_code = ''
-      #---------------------
-      if (n_materials == 1):
-         if (len(temp_id) == 1): id_code = VTemp[-1] + '_' + str(ni) + 'atoms'
-         if (len(temp_id) > 1):  id_code = VTemp[-1]
-      #---------------------------------------------
-      if (n_materials > 1):
-         if (len(temp_id) >= 3):
-            if (temp_id[-3][-5:] == 'atoms'): id_code = VTemp[-1]
-            if (temp_id[-3][-5:] != 'atoms'):
-               temp_id[-3] = temp_id[-3] + '_' + str(ni) + 'atoms'
-               for i in range(len(temp_id)): id_code += str(temp_id[i]) 
-   #-------------------------------------------------------
-   if (n_materials == 1): id_materials.append(str(id_code))
-   #-------------------------------------------------------
-   if (VTemp[0] != 'SAMBA'): exit()
-   #-------------------------------
-
-
-# =============================================================
-# Extracting Configuration Information from Heterostructure ===
-# =============================================================
-poscar = open('output/POSCAR.info', "r")
-VTemp = poscar.readline().split()
-materials = VTemp[1].replace('+', ' ').split()
-#---------------------------------------------
-t_ions_materials = []
-for i in range(len(materials)):
-    ions_vector = []
-    mat_temp = materials[i].replace('_', ' ').split()
-    for j in range(len(mat_temp)): 
-        ions_vector.append(str(mat_temp[j]))
-    t_ions_materials.append(ions_vector)
-#-------------------------------------------
-for i in range(6): VTemp = poscar.readline().split()
-t_nions_materials = [];  number = -1
-for i in range(len(materials)):
-    nions_vector = []
-    mat_temp = materials[i].replace('_', ' ').split()
-    for j in range(len(mat_temp)):
-        number += 1
-        nions_vector.append(int(VTemp[number]))
-    t_nions_materials.append(nions_vector)
-#-------------
-poscar.close()
-#-------------
-
-
-# =====================================================
-# Extracting the positions of ions from the Lattice ===
-# =====================================================
-poscar = open('output/CONTCAR', "r")
-for i in range(5): VTemp = poscar.readline()
-type_ions = poscar.readline().split()
-type_ions_n = poscar.readline().split()
-poscar.readline()
-coord_ions = []
-rotulo_ions = []
-for i in range(len(type_ions)):
-    for j in range(int(type_ions_n[i])):
-        VTemp = poscar.readline().split()
-        coord_ions.append([ round(float(VTemp[0]), 15), round(float(VTemp[1]), 15), round(float(VTemp[2]), 15) ])
-        rotulo_ions.append(type_ions[i])
-poscar.close()
-
-
-# ========================================================
-# Extracting thicknesses and separating materials ========
-# ========================================================
-thickness = []; temp_z = [];  z_separation = []
-#----------------------------------------------
-poscar = open('output/POSCAR.info', "r")
-for i in range(8): VTemp = poscar.readline()
-for i in range(nion):
-    VTemp = poscar.readline().split()
-    temp_z.append(float(VTemp[2]))
-total_thickness = (max(temp_z) -min(temp_z))*param
-total_thickness = round(total_thickness, 15)
-poscar.close()
-#---------------------------------------------------------
-if (n_materials == 1): thickness.append( total_thickness )
-#---------------------------------------------------------
-if (n_materials > 1):
-   poscar = open('output/POSCAR.info', "r")
-   for i in range(8): VTemp = poscar.readline()
-   for i in range(n_materials):
-       temp_z = []
-       for j in range(int(nions_materials[i])):
-           VTemp = poscar.readline().split()
-           temp_z.append(float(VTemp[2]))
-       temp_t = (max(temp_z) -min(temp_z))*param
-       thickness.append(round(temp_t, 15))
-       #---------------------------------------
-       if (i > 0):
-          temp_sep = (min(temp_z) -temp_max)*param
-          z_separation.append(round(temp_sep, 15))
-       temp_max = max(temp_z)
-       #---------------------
-   poscar.close()   
-#----------------
-
-
-# =================================================
-# Extracting Binding Energy =======================
-# =================================================
-e_binding = '--'
-if os.path.isfile('output/z-scan/info_z-scan.dat'):
-   #--------------------------------------------------
-   zscan = open('output/z-scan/info_z-scan.dat', "r")
-   #--------------------------------------------------
-   for i in range(5): VTemp = zscan.readline().split()
-   e_binding = float(VTemp[2])
-   #-------------
-   zscan.close()
-
-   # -------------------------------------
-   # Updating Binding Energy -------------
-   # -------------------------------------
-   file_oszicar   = 'relax/OSZICAR'
-   file_oszicar_f = 'relax/OSZICAR_frozen'
-   #--------------------------------------
-   if os.path.isfile(file_oszicar):
-      if os.path.isfile(file_oszicar_f):
-         #------------------------------------
-         with open(file_oszicar, 'r') as file:
-            lines = file.readlines()
-            last_line = lines[-1].split()
-            energ_r = float(last_line[2])
-         #--------------------------------------
-         with open(file_oszicar_f, 'r') as file:
-            lines = file.readlines()
-            last_line = lines[-1].split()
-            energ_f = float(last_line[2])
-         #-------------------------------
-         e_binding += (energ_f - energ_r)
-
-
-# =================================================
-# Extracting Slide Energy =========================
-# =================================================
-e_slide = '--'
-if os.path.isfile('output/xy-scan/info_xy-scan.dat'):
-   #----------------------------------------------------
-   xyscan = open('output/xy-scan/info_xy-scan.dat', "r")
-   #----------------------------------------------------
-   for i in range(6): VTemp = xyscan.readline().split()
-   e_slide = round(float(VTemp[2]), 15)
-   #-------------
-   xyscan.close()
-
-
-# ==========================================
-# Splitting the POSCAR file ================
-# ==========================================
-
-if (n_materials > 1):
-
-   #---------------------------------------
-   poscar = open('output/POSCAR.info', 'r')
-   #---------------------------------------
-   VTemp = poscar.readline().split()
-   label_materials = VTemp[1].replace('+', ' ').split()
-   n_Lattice = len(label_materials);  nion = 0
-   range_ion_Lattice = []; ntype_ions = ['']*n_Lattice           
-   #--------------------------------------------------
-   for m in range(n_Lattice):
-       range_ion_Lattice.append( str(1 + nion) + ' ')
-       nion += int(VTemp[m+2])
-       range_ion_Lattice[m] += str(nion)
-   #----------------------------------------------------
-   for m in range(6):  VTemp = poscar.readline().split()
-   #----------------------------------------------------
-   poscar.close()
-   #-------------
-   for m in range(n_Lattice):
-       contador = 0
-       for n in range(len(VTemp)):
-           contador += int(VTemp[n])
-           range_ion = range_ion_Lattice[m].split()
-           ion_i = int(range_ion[0]);  ion_f = int(range_ion[1])
-           if (contador >= ion_i and contador <= ion_f):
-              ntype_ions[m] += str(VTemp[n]) + ' '
-
-   for m in range(n_Lattice):
-       #---------------------------------------
-       poscar = open('output/POSCAR.info', 'r')
-       poscar_new = open('output/POSCAR.material_' + str(m+1), 'w')
-       #-----------------------------------------------------------
-       VTemp = poscar.readline()
-       poscar_new.write(f'POSCAR \n')
-       #-----------------------------
-       for n in range(4):
-           VTemp = poscar.readline()
-           poscar_new.write(f'{VTemp}')
-       #-------------------------------
-       VTemp = poscar.readline()
-       temp = label_materials[m].replace('_', ' ')
-       poscar_new.write(f'{temp} \n')
-       #-----------------------------
-       VTemp = poscar.readline()
-       poscar_new.write(f'{ntype_ions[m]} \n')
-       #--------------------------------------
-       VTemp = poscar.readline()
-       poscar_new.write(f'direct \n')
-       #---------------------------------------
-       range_ion = range_ion_Lattice[m].split()
-       ion_i = int(range_ion[0]);  ion_f = int(range_ion[1])
-       #----------------------------------------------------
-       for n in range(1,(nion+1)):
-           VTemp = poscar.readline()
-           if (n >= ion_i and n <= ion_f):  poscar_new.write(f'{VTemp}')
-       #----------------------------------------------------------------
-       poscar.close()
-       poscar_new.close()
-       #-----------------
-
-
-# ===============================================
-# Building the .json file =======================
-# ===============================================
-
-#-----------------------------------------------------
-# Initializing the JSON file with an empty dictionary:
-#-----------------------------------------------------
-with open('output/info.json', 'w') as file_json:
-    json.dump({}, file_json)
-
-# ===============================================
-# Updating .json file information ===============
-# ===============================================
-
-for n in range(2):
-
-
-    #-------
-    crit = 1
-    #-----------
-    if (n == 0):
-       file = l_file
-       if (file == 'null'):  crit = 0
-    #-----------
-    if (n == 1):
-       file = l_file_SO
-       if (file == 'null'):  crit = 0
-    #---------
-
-
-    if (crit == 1):
-       # ===================================================
-       # Starting tags with empty values "--" ==============
-       # ===================================================
-       loop = 0
-       #-------
-       id = '--';  id_monolayers = '--'
-       label = '--';  label_materials = '--';  formula = '--'
-       nlayers = '--';  nions = '--';  nions_monolayers = '--';  range_ions_materials = '--'
-       type_ions_materials = '--';  type_nions_materials = '--' 
-       lattice_type = '--';  point_group = [];  point_group_schoenflies = [];  space_group = [];  space_group_number = [];  inversion_symmetry = []
-       param_a = '--';  a1 = '--';  a2 = '--';  a3 = '--';  param_b = '--';  b1 = '--';  b2 = '--';  b3 = '--'
-       module_a1_a2_a3 = '--'; module_b1_b2_b3 = '--';  angle_a1a2_a1a3_a2a3 = '--'; angle_b1b2_b1b3_b2b3 = '--'
-       cell_area = '--';  cell_vol = '--';  zb_area = '--';  zb_volume = '--'
-       direct_coord_ions = '--';  label_ions = '--';  k_path = '--'
-       #----------------------------------------------------------------------------------------------------------
-       e_vbm = '--';  e_cbm = '--';  e_fermi = '--';  e_vacuum = '--';  work_function = '--';  total_energy = '--'
-       tk_vbm = '--';  tk_cbm = '--'; k_vbm = '--';  k_cbm = '--' 
-       nk = '--';  nb = '--';  ne = '--';  ne_valence = '--';  vbm = '--';  cbm = '--';  charge_transfer = [];  charge_transfer_SO = []
-       gap = '--';  type_gap = '--';  k_vbm = [];  k_cbm = [];  lorbit = '--';  ispin = '--'
-       #------------------------------------------------------------------------------------
-       non_collinear = '--';  spin_orbit = '--';  lorbit = '--';  ispin = '--'
-       #----------------------------------------------------------------------
-
-
-       # =========================================  ????????????????????????????????????????????????????????????????????????????????????????????????????????????
-       # Extracting the vacuum level: ============  ?????????????????????????????? Only makes sense for 2D systems confined in Z ???????????????????????????????
-       # =========================================  ????????????????????????????????????????????????????????????????????????????????????????????????????????????
-       l_pot = 'null';  l_pot_SO = 'null'
-       #-----------------------------------------------------------
-       if os.path.isfile('output/Potencial_bands/Potencial_Z.dat'):     l_pot = 'output/Potencial_bands/Potencial_Z.dat'
-       if os.path.isfile('output/Potencial_scf/Potencial_Z.dat'):       l_pot = 'output/Potencial_scf/Potencial_Z.dat'
-       if os.path.isfile('output/Potencial_bands_SO/Potencial_Z.dat'):  l_pot_SO = 'output/Potencial_bands_SO/Potencial_Z.dat'
-       if os.path.isfile('output/Potencial_scf_SO/Potencial_Z.dat'):    l_pot_SO = 'output/Potencial_scf_SO/Potencial_Z.dat'
-       #------------------------------------------------------------
-       if (l_pot != 'null'):
-          file0 = np.loadtxt(l_pot)
-          file0.shape
-          #-----------------
-          date_e = file0[:,1]
-          e_vacuum = max(date_e)
-       #------------------------
-       if (l_pot_SO != 'null'):
-          file1 = np.loadtxt(l_pot_SO)
-          file1.shape
-          #-----------------
-          date_e = file1[:,1]
-          e_vacuum = max(date_e) 
-
-
-       # ===========================================
-       # Extracting data from VASProcar output =====
-       # ===========================================
-       with open('output/' + file, "r") as info: lines = info.readlines()
-       #-----------------------------------------------------------------
-       for i in range(len(lines)):
-           VTemp = lines[i].replace('(', ' ( ').replace(')', ' ) ').replace(';', '').replace(',', '').split()
-           if (len(VTemp) > 0):
-              #----------------------------------------
-              if (VTemp[0] == 'LNONCOLLINEAR'):  non_collinear = str(VTemp[2])
-              #----------------------------------------
-              elif (VTemp[0] == 'LSORBIT'):  spin_orbit = str(VTemp[2])
-              #----------------------------------------
-              elif (VTemp[0] == 'nº' or VTemp[0] == 'nº'):
-                 if (VTemp[1] == 'k-points'):  nk = int(VTemp[3])
-                 if (VTemp[5] == 'bands'):  nb = int(VTemp[7])
-                 if (VTemp[1] == 'ions'):  ni = int(VTemp[3])
-                 if (VTemp[5] == 'electrons'):  ne = round(float(VTemp[7]), 15)
-              #--------------------------------------------------------------------
-              elif (VTemp[0] == 'LORBIT'):
-                 lorbit = int(VTemp[2])
-                 if (VTemp[3] == 'ISPIN'):  ispin = int(VTemp[5])
-              #----------------------------------------
-              elif (VTemp[0] == 'Last'):  vbm = int(VTemp[4])
-              #----------------------------------------
-              elif (VTemp[0] == 'First'):  cbm = vbm +1
-              #----------------------------------------
-              elif (VTemp[0] == 'Valence'):
-                   e_vbm = round(float(VTemp[7]), 15)
-                   tk_vbm = int(VTemp[11])
-              #----------------------------------------
-              elif (VTemp[0] == 'Conduction'):
-                   e_cbm = round(float(VTemp[7]), 15)
-                   tk_cbm = int(VTemp[11])
-              #----------------------------------------
-              elif (VTemp[0] == 'GAP'):
-                type_gap = str(VTemp[2])
-                gap = round(float(VTemp[5]), 15)
-              #----------------------------------------
-              elif (VTemp[0] == 'Fermi'): e_fermi = round(float(VTemp[3]), 15)
-              #----------------------------------------
-              elif (VTemp[0] == 'free'):
-                   total_energy = round(float(VTemp[4]), 15)
-                   # e_per_ion = round(float(total_energy)/ni, 15)
-              #--------------------------------------------------------
-              elif (VTemp[0] == 'Volume_cell'):  Volume_cell = round(float(VTemp[2]), 15)
-              #----------------------------------------
-              elif (VTemp[0] == 'Param.'):  param = float(VTemp[2])   
-              #----------------------------------------
-              elif (VTemp[0] == 'A1'):
-                   a1 = [round(float(VTemp[4])*param, 15), round(float(VTemp[5])*param, 15), round(float(VTemp[6])*param, 15)]                  
-                   A1 = np.array([float(VTemp[4]), float(VTemp[5]), float(VTemp[6])])*param;  module_a1_a2_a3 = []; module_a1_a2_a3.append(round(np.linalg.norm(A1), 15))
-              elif (VTemp[0] == 'A2'):
-                   a2 = [round(float(VTemp[4])*param, 15), round(float(VTemp[5])*param, 15), round(float(VTemp[6])*param, 15)]
-                   A2 = np.array([float(VTemp[4]), float(VTemp[5]), float(VTemp[6])])*param;  module_a1_a2_a3.append(round(np.linalg.norm(A2), 15))
-              elif (VTemp[0] == 'A3'):
-                   a3 = [round(float(VTemp[4])*param, 15), round(float(VTemp[5])*param, 15), round(float(VTemp[6])*param, 15)]
-                   A3 = np.array([float(VTemp[4]), float(VTemp[5]), float(VTemp[6])])*param;  module_a1_a2_a3.append(round(np.linalg.norm(A3), 15))
-                   #-------------------------------------------------------
-                   angle_a1a2_a1a3_a2a3 = []
-                   angle_a1a2_a1a3_a2a3.append(round(np.degrees(np.arccos(np.dot(A1,A2) / (np.linalg.norm(A1) * np.linalg.norm(A2)))), 15))
-                   angle_a1a2_a1a3_a2a3.append(round(np.degrees(np.arccos(np.dot(A1,A3) / (np.linalg.norm(A1) * np.linalg.norm(A3)))), 15))
-                   angle_a1a2_a1a3_a2a3.append(round(np.degrees(np.arccos(np.dot(A2,A3) / (np.linalg.norm(A2) * np.linalg.norm(A3)))), 15))
-              #----------------------------------------
-              elif (VTemp[0] == '2pi/Param.'):  fator_rec = float(VTemp[2])   
-              #----------------------------------------
-              elif (VTemp[0] == 'B1'):
-                   b1 = [round(float(VTemp[4])*fator_rec, 15), round(float(VTemp[5])*fator_rec, 15), round(float(VTemp[6])*fator_rec, 15)]
-                   B1 = np.array([float(VTemp[4]), float(VTemp[5]), float(VTemp[6])])*fator_rec;  module_b1_b2_b3 = []; module_b1_b2_b3.append(round(np.linalg.norm(B1), 15))
-              elif (VTemp[0] == 'B2'):
-                   b2 = [round(float(VTemp[4])*fator_rec, 15), round(float(VTemp[5])*fator_rec, 15), round(float(VTemp[6])*fator_rec, 15)]
-                   B2 = np.array([float(VTemp[4]), float(VTemp[5]), float(VTemp[6])])*fator_rec;  module_b1_b2_b3.append(round(np.linalg.norm(B2), 15))
-              elif (VTemp[0] == 'B3'):
-                   b3 = [round(float(VTemp[4])*fator_rec, 15), round(float(VTemp[5])*fator_rec, 15), round(float(VTemp[6])*fator_rec, 15)]
-                   B3 = np.array([float(VTemp[4]), float(VTemp[5]), float(VTemp[6])])*fator_rec;  module_b1_b2_b3.append(round(np.linalg.norm(B3), 15))
-                   #-------------------------------------------------------
-                   angle_b1b2_b1b3_b2b3 = []
-                   angle_b1b2_b1b3_b2b3.append(round(np.degrees(np.arccos(np.dot(B1,B2) / (np.linalg.norm(B1) * np.linalg.norm(B2)))), 15))
-                   angle_b1b2_b1b3_b2b3.append(round(np.degrees(np.arccos(np.dot(B1,B3) / (np.linalg.norm(B1) * np.linalg.norm(B3)))), 15))
-                   angle_b1b2_b1b3_b2b3.append(round(np.degrees(np.arccos(np.dot(B2,B3) / (np.linalg.norm(B2) * np.linalg.norm(B3)))), 15))
-              #----------------------------------------
-              elif (VTemp[0] == 'Volume_ZB'):  vol_zb = VTemp[2]   
-              #----------------------------------------
-              elif (VTemp[0] == 'k-points'):  loop = i+3
-
-
-
-       if (tk_vbm != '--' and tk_cbm != '--'):
-          # ===========================================
-          # Finding the band gap k-points =============
-          # ===========================================
-          if (file == 'info_bands.txt' or file == 'info_bands_SO.txt'):
-             if (n == 0): info = open('output/info_bands.txt', "r")
-             if (n == 1): info = open('output/info_bands_SO.txt', "r")
-             #-----------
-             test = 'nao'
-             #-----------
-             while (test == 'nao'):             
-               #--------------------------------
-               VTemp = info.readline().split()
-               #-----------------------------------------------------------
-               if (len(VTemp) > 0 and VTemp[0] == 'k-points'): test = 'sim'                       
-               #-----------------------------------------------------------
-             for nn in range(2): VTemp = info.readline()
-             for nn in range(1,(nk+1)):
-                 VTemp = info.readline().split()
-                 if (nn == int(tk_vbm)): k_vbm = [round(float(VTemp[1]), 15), round(float(VTemp[2]), 15), round(float(VTemp[3]), 15)]
-                 if (nn == int(tk_cbm)): k_cbm = [round(float(VTemp[1]), 15), round(float(VTemp[2]), 15), round(float(VTemp[3]), 15)]
-
-
-       # =================================================================
-       # Searching for values ​​for the Transfer of Bader's Charge =========
-       # =================================================================
-       if (n_materials > 1):
-          #===========
-          if (n == 0):
-             if os.path.isfile('output/Charge_transfer/Bader_charge_transfer.dat'):
-                file_bader = 'output/Charge_transfer/Bader_charge_transfer.dat'
-                #----------------------------
-                bader = open(file_bader, "r")
-                for nn in range(4): VTemp = bader.readline()
-                for mn in range(len(t_ions_materials)):
-                    vector_bader = []
-                    VTemp = bader.readline()
-                    VTemp = bader.readline().split()
-                    vector_bader.append(round(float(VTemp[2]), 15))
-                    for mm in range(len(t_ions_materials[mn])):
-                        VTemp = bader.readline().split()
-                        vector_bader.append(round(float(VTemp[3]), 15))
-                    charge_transfer.append(vector_bader)
-          #===========
-          if (n == 1):
-             if os.path.isfile('output/Charge_transfer_SO/Bader_charge_transfer.dat'):
-                file_bader = 'output/Charge_transfer_SO/Bader_charge_transfer.dat'
-                #----------------------------
-                bader = open(file_bader, "r")
-                for nn in range(4): VTemp = bader.readline()
-                for mn in range(len(t_ions_materials)):
-                    vector_bader = []
-                    VTemp = bader.readline()
-                    VTemp = bader.readline().split()
-                    vector_bader.append(round(float(VTemp[2]), 15))
-                    for mm in range(len(t_ions_materials[mn])):
-                        VTemp = bader.readline().split()
-                        vector_bader.append(round(float(VTemp[3]), 15))
-                    charge_transfer_SO.append(vector_bader)
-
-
-       """
-       # ===========================================================
-       # Obtaining and organizing k-point information ==============
-       # ===========================================================
-       if (file == 'info_bands.txt' or file == 'info_bands_SO.txt'):
-          #---------------------------------
-          info = open('output/' + file, "r")
-          #---------------------------------
-          if (loop != 0):
-             #-----------------------------------------------------
-             k_points_direct = []; k_points_cart = [];  k_path = []
-             #---------------------------------------------
-             for i in range(loop):  VTemp = info.readline()
-             for i in range(nk):
-                 VTemp = info.readline().split()
-                 k_points_direct.append([VTemp[1], VTemp[2], VTemp[3]])
-                 k_points_cart.append([VTemp[4], VTemp[5], VTemp[6]])
-                 k_path.append(VTemp[7])
-          print(k_path)
-          #-----------
-          info.close()
-       """
-
-
-       # =========================================================
-       # Obtaining lattice symmetries ============================
-       # =========================================================
-
-       #--------------------------------------------------------------------
-       # Hermann-Mauguin Mapping Dictionary for Schoenflies ----------------
-       #--------------------------------------------------------------------
-       schoenflies = {"1": "C1",  "-1": "Ci",  "2": "C2",  "m": "Cs",  "2/m": "C2h",  "222": "D2",  "mm2": "C2v",  "mmm": "D2h",  "4": "C4",  "-4": "S4",  "4/m": "C4h",
-                      "422": "D4",  "4mm": "C4v",  "-42m": "D2d",  "4/mmm": "D4h",  "3": "C3",  "-3": "C3i",  "32": "D3",  "3m": "C3v",  "-3m": "D3d",  "6": "C6",  "-6": "C3h",  
-                      "6/m": "C6h",  "622": "D6",  "6mm": "C6v",  "-6m2": "D3h",  "6/mmm": "D6h",  "23": "T",  "m-3": "Th",  "432": "O",  "-43m": "Td",  "m-3m": "Oh"}
-       #--------------------------------------------------------------------
-       if (n_materials == 1): passo = 1
-       if (n_materials >  1): passo = n_materials +1
-       #--------------------------------------------
-       for i in range(passo):
-           #-----------------
-           if (i == 0): structure = Poscar.from_file('output/POSCAR.info').structure
-           if (i >  0): structure = Poscar.from_file('output/POSCAR.material_' + str(i)).structure
-           analyzer = SpacegroupAnalyzer(structure)
-           #----------------------------------------------------
-           point_group.append(analyzer.get_point_group_symbol())
-           space_group.append(analyzer.get_space_group_symbol())
-           space_group_number.append(analyzer.get_space_group_number())
-           inversion_symmetry.append(analyzer.is_laue())
-           if (i == 0): lattice_type = analyzer.get_lattice_type()
-           point_group_schoenflies.append(schoenflies.get(point_group[0], "Desconhecido"))
-           #------------------------------------------------------------------------------
-           # if (i > 0): os.remove('output/POSCAR.material_' + str(i)) # ERROR !!!!!!!!!!!
-
-
-       #======================================================
-       # Obtaining the area in the XY plane of the lattice ===
-       #======================================================
-       V1 = np.array([A1[0], A1[1]])
-       V2 = np.array([A2[0], A2[1]])
-       #----------------------------
-       # Cell area in the XY plane
-       Area_cell = round(np.linalg.norm(np.cross(V1, V2)), 15)
-       #------------------------------------------------------
-
-
-       #===================================================
-       # Obtaining the area in the KxKy plane of the ZB ===
-       #===================================================
-       V1 = np.array([B1[0], B1[1]])
-       V2 = np.array([B2[0], B2[1]])
-       #----------------------------
-       # Area of ​​ZB in the KxKy plane
-       Area_ZB = round(np.linalg.norm(np.cross(V1, V2)), 15)
-       #----------------------------------------------------
-
-
-       # ===========================================
-       # Creating the Dictionary ===================
-       # ===========================================
-
-       dados0 = {
-                "id": id_code,
-                "number_layers": n_materials,
-                "id_layers": id_materials,
-                "formula": estequiometria,
-                "type_ions_layers": t_ions_materials,
-                "number_ions_layers": nions_materials,
-                "number_type_ions_layers": t_nions_materials,
-                "range_ions_layers": r_ions_materials,
-                "number_ions": ni,
-                # ---------------------------------------------------------------------
-                "area_perc_mismatch": area_perc_mismatch  if n_materials > 1 else None,
-                "perc_area_change": perc_area_change  if n_materials > 1 else None,
-                "perc_mod_vectors_change": perc_mod_vectors_change  if n_materials > 1 else None,
-                "angle_perc_mismatch": angle_perc_mismatch  if n_materials > 1 else None,
-                "perc_angle_change": perc_angle_change  if n_materials > 1 else None,
-                "rotation_angle": rotation_angle  if n_materials > 1 else None,
-                "supercell_matrix": supercell_matrix  if n_materials > 1 else None,
-                "deformation_matrix": deformation_matrix  if n_materials > 1 else None,
-                "strain_matrix": strain_matrix  if n_materials > 1 else None,
-                # "structural_optimization": 'DFT',      # 'none', 'DFT', 'ML', 'ML/DFT'
-                "shift_plane": shift_plane if n_materials > 1 else None,
-                "z_separation": z_separation  if n_materials > 1 else None,
-                "thickness": thickness,
-                "total_thickness": total_thickness,
-                # ---------------------------------------------------------------------
-                "lattice_type": lattice_type,
-                "point_group": point_group,
-                # "point_group_schoenflies": point_group_schoenflies,
-                "space_group": space_group,
-                "space_group_number": space_group_number,
-                "inversion_symmetry": inversion_symmetry,
-                "pseudo_type": pseudo_type,
-                "exchange_correlation_functional": exchange_correlation_functional,
-                "vdW": vdW,
-                "non_collinear": non_collinear,
-                "spin_orbit": spin_orbit,
-                # "param_a": param,
-                "a1": a1,
-                "a2": a2,
-                "a3": a3,
-                "module_a1_a2_a3": module_a1_a2_a3,
-                "angle_a1a2_a1a3_a2a3": angle_a1a2_a1a3_a2a3,
-                "cell_area": Area_cell,
-                # "cell_vol": Volume_cell,
-                # "param_b": fator_rec,
-                "b1": b1,
-                "b2": b2,
-                "b3": b3,
-                "module_b1_b2_b3": module_b1_b2_b3,
-                "angle_b1b2_b1b3_b2b3": angle_b1b2_b1b3_b2b3,
-                "zb_area": Area_ZB,
-                # "zb_volume": vol_zb,
-                "direct_coord_ions": coord_ions,
-                "label_ions": rotulo_ions,
-                "kpath": kpath,
-                "kpath_label": kpath_label,
-                }
-
-
-       if (n == 0):
-          #---------
-          dados1 = {
-                   "lorbit": lorbit,
-                   "ispin": ispin,
-                   "nk": nk,
-                   "nb": nb,
-                   "ne": ne,
-                   "gap": gap,
-                   "e_vbm": e_vbm,
-                   "e_cbm": e_cbm,
-                   "vbm": vbm,
-                   "cbm": cbm,
-                   "type_gap": type_gap,
-                   "k_vbm": k_vbm,
-                   "k_cbm": k_cbm,
-                   "e_fermi": e_fermi,
-                   "e_vacuum": e_vacuum,
-                   # "work_function": work_function,
-                   "total_energy": total_energy,
-                   "e_per_ion":  round(float(total_energy)/ni, 15),
-                   "e_per_area": round(float(total_energy)/float(Area_cell), 15),
-                   "e_binding": e_binding  if n_materials > 1 else None,
-                   "e_slide": e_slide  if n_materials > 1 else None,
-                   "charge_transfer": charge_transfer  if n_materials > 1 else None,
-                   }
-
-
-       if (n == 1):
-          #---------
-          dados1 = {
-                   "lorbit_SO": lorbit,
-                   "ispin_SO": ispin,
-                   "nk_SO": nk,
-                   "nb_SO": nb,
-                   "ne_SO": ne,
-                   "gap_SO": gap,
-                   "e_vbm_SO": e_vbm,
-                   "e_cbm_SO": e_cbm,
-                   "vbm_SO": vbm,
-                   "cbm_SO": cbm,
-                   "type_gap_SO": type_gap,
-                   "k_vbm_SO": k_vbm,
-                   "k_cbm_SO": k_cbm,
-                   "e_fermi_SO": e_fermi,
-                   "e_vacuum_SO": e_vacuum,
-                   # "work_function_SO": work_function,
-                   "total_energy_SO": total_energy,
-                   "e_per_ion_SO":  round(float(total_energy)/ni, 15),
-                   "e_per_area_SO": round(float(total_energy)/float(Area_cell), 15),
-                   "charge_transfer_SO": charge_transfer_SO  if n_materials > 1 else None,
-                   }
-
-
-       # ==================================================
-       # Inserting the information into the .json file ====
-       # ==================================================
-       with open('output/info.json', 'r') as file:  data = json.load(file)            # Loading the current contents of the info.json file
-       data.update(dados0)                                                            # Updating the dictionary with new information
-       with open('output/info.json', 'w') as file: json.dump(data, file, indent=4)    # Saving updated content to the info.json file
-       #----------------------
-       with open('output/info.json', 'r') as file:  data = json.load(file)            # Loading the current contents of the info.json file
-       data.update(dados1)                                                            # Updating the dictionary with new information
-       with open('output/info.json', 'w') as file: json.dump(data, file, indent=4)    # Saving updated content to the info.json file
-
-
-#===============================================================
-# Updating POSCAR and CONTCAR files ============================
-#===============================================================
-with open('output/POSCAR', 'r') as file: line = file.readlines()
-tline = line[0].split()
-#--------------------
-replace_line = tline[0] + ' ' + tline[1] + ' '
-for i in range(n_materials): replace_line += tline[2 +i] + ' '
-replace_line += tline[-1] + '\n'
-#------------------------------
-line[0] = replace_line
-with open('output/POSCAR', 'w') as file: file.writelines(line)
-#================================================================
-with open('output/CONTCAR', 'r') as file: line = file.readlines()
-line[0] = replace_line
-with open('output/CONTCAR', 'w') as file: file.writelines(line)
-#==============================================================
-
-
-"""
-# ===============================================
-# Opening and reading the .json database ========
-# ===============================================
-with open('output/info.json', "r") as file_json: date = json.load(file_json)
-#------------------------------------------------
-print(" ")
-print("=========================")
-print("Data from info.json file:")
-print("=========================")
-print(" ")
-for chave, valor in date.items(): print(f"{chave}: {valor}")
-"""
-