SAMBA-ilum 1.0.0.411__tar.gz → 1.0.0.413__tar.gz

{samba_ilum-1.0.0.411 → samba_ilum-1.0.0.413}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.411
+Version: 1.0.0.413
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.411 → samba_ilum-1.0.0.413}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.411
+Version: 1.0.0.413
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.411 → samba_ilum-1.0.0.413}/SAMBA_ilum.egg-info/SOURCES.txt

@@ -20,7 +20,6 @@ samba_ilum/src/bader_update.py
 samba_ilum/src/charge_transfer.py
 samba_ilum/src/chgsum.pl
 samba_ilum/src/contcar_update.py
-samba_ilum/src/data-base_json [backup].py
 samba_ilum/src/data-base_json.py
 samba_ilum/src/data-base_union.py
 samba_ilum/src/energy_scan.py
@@ -33,7 +32,6 @@ 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/xy-scan_analysis_old.py
 samba_ilum/src/xyz-scan.py
 samba_ilum/src/xyz-scan_analysis.py
 samba_ilum/src/z-scan.py
@@ -60,9 +58,4 @@ 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/src/OLD/a-scan.py
-samba_ilum/src/OLD/a-scan_analysis.py
-samba_ilum/src/OLD/job.py
-samba_ilum/src/OLD/z-scan.py
-samba_ilum/src/OLD/z-scan_analysis.py
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.spin

{samba_ilum-1.0.0.411 → samba_ilum-1.0.0.413}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.411'
+version = '1.0.0.413'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.411 → samba_ilum-1.0.0.413}/samba_ilum/src/data-base_json.py

@@ -425,8 +425,8 @@ for n in range(2):
        direct_coord_ions = '--';  k_path = '--'
 
 
-       #----------------------------------------------------------------------------------------------------------------------------------------------
-       e_vbm = '--';  e_cbm = '--';  e_fermi = '--';  e_vacuum = '--';  work_function = '--';  total_energy = '--';  e_per_ion = '--'
+       #------------------------------------------------------------------------------------------------------------------------------------------------
+       e_vbm = '--';  e_cbm = '--';  e_fermi = '--';  e_vacuum = '--';  work_function = '--';  total_energy = '--';  e_per_ion = '--'; e_per_area = '--'
        tk_vbm = '--';  tk_cbm = '--'; k_vbm = '--';  k_cbm = '--' 
        nk = '--';  nb = '--';  ne = '--';  ne_valence = '--';  vbm = '--';  cbm = '--';  charge_transfer = [];  
        gap = '--';  type_gap = '--';  k_vbm = [];  k_cbm = [];  lorbit = '--';  ispin = '--'
@@ -503,7 +503,7 @@ for n in range(2):
               #----------------------------------------
               elif (VTemp[0] == 'free'):
                    total_energy = float(VTemp[4])
-                   e_per_ion = total_energy/ni
+                   # e_per_ion = total_energy/ni
               #----------------------------------------
               elif (VTemp[0] == 'Volume_cell'):  Volume_cell = float(VTemp[2])   
               #----------------------------------------
@@ -765,7 +765,8 @@ for n in range(2):
                    "e_vacuum": e_vacuum,
                    # "work_function": work_function,
                    "total_energy": total_energy,
-                   "e_per_ion": e_per_ion,
+                   "e_per_ion":  total_energy/ni,
+                   "e_per_area": total_energy/Area_cell,
                    "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,
@@ -792,7 +793,8 @@ for n in range(2):
                    "e_vacuum_SO": e_vacuum,
                    # "work_function_SO": work_function,
                    "total_energy_SO": total_energy,
-                   "e_per_ion_SO": e_per_ion,
+                   "e_per_ion":  total_energy/ni,
+                   "e_per_area": total_energy/Area_cell,
                    "charge_transfer": charge_transfer  if n_materials > 1 else None,
                    }
 

{samba_ilum-1.0.0.411 → samba_ilum-1.0.0.413}/samba_ilum/src/xy-scan_analysis.py

@@ -6,6 +6,7 @@
 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
 
+#-----------------
 import numpy as np
 import shutil
 import os
@@ -23,6 +24,7 @@ import matplotlib.ticker as ticker
 from mpl_toolkits.mplot3d.axes3d import Axes3D
 from matplotlib.ticker import LinearLocator, FormatStrFormatter
 import matplotlib.colors as mcolors
+#----------------------------------
 
 
 n_d = 301  # O dados do xy-scan serão interpolados para um grid de (n_d x n_d) pontos
@@ -99,9 +101,9 @@ for i in range(len(date_shift)):
         for k in range(len(shift)):
             t_shift_A1 = shift_A1 -a1_min +shift[j]
             t_shift_A2 = shift_A2 -a2_min +shift[k]
-            if (t_shift_A1 >= 0.0  and t_shift_A1 <= 1.0):
-               if (t_shift_A2 >= 0.0  and t_shift_A2 <= 1.0): 
-                  file.write(f'{shift_A1 -a1_min +shift[j]}_{shift_A2 -a2_min + shift[k]} {date_E[i]} \n')
+            if (t_shift_A1 >= -0.2  and t_shift_A1 <= 1.2):
+               if (t_shift_A2 >= -0.2  and t_shift_A2 <= 1.2): 
+                  file.write(f'{t_shift_A1}_{t_shift_A2} {(date_E[i]*1000)/Area} \n')
 #-----------
 file.close()
 #-----------
@@ -115,8 +117,7 @@ file0.shape
 #----------------------
 date_shift = file0[:,0]
 date_E = np.array(file0[:,1],dtype=float)
-E_min    = min(date_E)
-#---------------------
+#----------------------------------------
 
 
 #-------------------------------------
@@ -125,7 +126,7 @@ file = open('xy-scan_direct.dat', "w")
 for i in range(len(date_shift)):
     VTemp = str(date_shift[i])
     VTemp = VTemp.replace('_', ' ')
-    file.write(f'{VTemp} {((date_E[i] -E_min)*1000)/Area} \n')
+    file.write(f'{VTemp} {(date_E[i]*1000)/Area} \n')
 #-----------
 file.close()
 #-----------
@@ -139,7 +140,7 @@ for i in range(len(date_shift)):
     VTemp = VTemp.replace('_', ' ').split()
     Coord_X = ((float(VTemp[0])*A1x) + (float(VTemp[1])*A2x))
     Coord_Y = ((float(VTemp[0])*A1y) + (float(VTemp[1])*A2y))
-    file.write(f'{Coord_X} {Coord_Y} {((date_E[i] -E_min)*1000)/Area} \n')
+    file.write(f'{Coord_X} {Coord_Y} {(date_E[i]*1000)/Area} \n')
 #-----------
 file.close()
 #-----------
@@ -151,7 +152,7 @@ file.close()
 label1 = '\u0394' + 'X' + ' (' + '\u212B' + ')'
 label2 = '\u0394' + 'Y' + ' (' + '\u212B' + ')'
 label3 = 'E-Emin' + ' (meV/' + '\u212B' + '\u00B2' + ')'
-#------------------------------------------------------------
+#-------------------------------------------------------
 file2 = np.loadtxt('xy-scan_cartesian.dat')
 file2.shape
 #------------------
@@ -165,6 +166,7 @@ y = np.linspace(min(eixo2c), max(eixo2c), n_d)
 x_grid, y_grid = np.meshgrid(x, y)
 # Grid data:
 e2_grid = griddata((eixo1c, eixo2c), eixo3c, (x_grid, y_grid), method = 'cubic', fill_value=np.nan)
+#--------------------------------------------------------------------------------------------------
 
 
 #============================================================
@@ -178,11 +180,12 @@ E_min   = e2_grid[min_idx]                                      # Encontrando o
 # print(min_idx, delta_X, delta_Y, E_min)
 #----------------------------------------
 fig = go.Figure()
-fig.add_trace(go.Surface(x = x_grid, y = y_grid, z = e2_grid, name = 'xy-scan', opacity = 0.8, showscale = False, colorscale='jet'))
+fig.add_trace(go.Surface(x = x_grid, y = y_grid, z = (e2_grid -E_min), name = 'xy-scan', opacity = 0.8, showscale = False, colorscale='jet'))
 fig.update_layout(title = 'xy-scan', scene = dict(xaxis_title = label1, yaxis_title = label2, zaxis_title = label3, aspectmode = 'cube'), margin = dict(r = 20, b = 10, l = 10, t = 10))
 fig.update_layout(xaxis_range=[min(eixo1c), max(eixo1c)])
 fig.update_layout(yaxis_range=[min(eixo2c), max(eixo2c)])
 fig.write_html('xy-scan_3D_cartesian.html')
+#------------------------------------------
 
 
 #===========================================================================
@@ -204,9 +207,10 @@ for m in range(3):
     # f[m] = round(f[m], 6)
     if (f[m] > 0.9999 or f[m] < 0.0001):
        f[m] = 0.0
-#------------------------------------
+#---------------------
 delta_A1 = float(f[0])
 delta_A2 = float(f[1])
+#---------------------
 
 
 #=======================================================
@@ -220,9 +224,11 @@ mod_y = abs(max(eixo2c) -min(eixo2c))
 cmap_gray = (mpl.colors.ListedColormap(['darkgray', 'darkgray']))
 #-----------------------
 fig, ax = plt.subplots()
-cp = plt.contourf(x_grid, y_grid, e2_grid, levels = n_contour, cmap = 'jet', alpha = 1.0, antialiased = True)
+cp = plt.contourf(x_grid, y_grid, (e2_grid -E_min), levels = n_contour, cmap = 'jet', alpha = 1.0, antialiased = True)
 plt.quiver(0, 0, A1x, A1y, angles='xy', scale_units='xy', scale=1, color='black', label='A$_1$')
 plt.quiver(0, 0, A2x, A2y, angles='xy', scale_units='xy', scale=1, color='black', label='A$_2$')
+plt.plot([A1x, (A1x+A2x)], [A1y, (A1y+A2y)], color = 'black', linewidth = 1.0, zorder=3)
+plt.plot([A2x, (A1x+A2x)], [A2y, (A1y+A2y)], color = 'black', linewidth = 1.0, zorder=3)
 plt.text((A1x/2), (A1y/2), "A$_1$", fontsize=10, color="black")
 plt.text((A2x/2), (A2y/2), "A$_2$", fontsize=10, color="black")
 # plt.scatter(delta_X, delta_Y, c='black', marker='o', s=2)
@@ -235,17 +241,18 @@ plt.ylabel('$\Delta$Y' + '$\ ({\AA})$')
 cbar.set_label('$E-E_{min}\ $(meV/${\AA^2})$')
 #---------------------------------------------
 ax.set_box_aspect(mod_y/mod_x)
-#------------------------------------------------------------------------------
+#-----------------------------------------------------------------------------------
 plt.savefig('xy-scan_cartesian.png', dpi = 600, bbox_inches='tight', pad_inches = 0)
 # plt.savefig('xy-scan_cartesian.pdf', dpi = 600, bbox_inches='tight', pad_inches = 0)
 # plt.savefig('xy-scan_cartesian.eps', dpi = 600, bbox_inches='tight', pad_inches = 0)
 # plt.savefig('xy-scan_cartesian.svg', dpi = 600, bbox_inches='tight', pad_inches = 0)
+#-------------------------------------------------------------------------------------
 
 
-#--------------------------------------------------
+#------------------------------------------------
 shutil.copyfile(str(delta) + '/POSCAR', 'POSCAR')
 shutil.copyfile(str(delta) + '/CONTCAR', 'CONTCAR')
-#----------------------------------------------------
+#--------------------------------------------------
 
 
 #=====================================================

{samba_ilum-1.0.0.411 → samba_ilum-1.0.0.413}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.411",
+    version = "1.0.0.413",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo", 

samba_ilum-1.0.0.411/samba_ilum/src/OLD/a-scan.py

@@ -1,194 +0,0 @@
-# SAMBA_ilum Copyright (C) 2024 - Closed source
-
-
-import numpy as np
-import shutil
-import os
-
-
-passo = replace_passo   # Variação no módulo do vetores de rede em Angs.
-range = replace_range   # Range de variação (em Angs.) com relação ao parâmetro de rede [param -range, param +range]
-
-
-"""
-#----------------------------------------------------------------
-# Testando a compatibilidade do arquivo POSCAR ------------------
-#----------------------------------------------------------------
-poscar = open('POSCAR', "r")
-VTemp = poscar.readline().split()
-poscar.close()
-#-------------
-crit = 0
-for k in range(len(VTemp)):
-    try:
-       inteiro = int(VTemp[k])
-       if (k > 0 and k < 3): crit += 1
-    except ValueError:
-       if (k == 0):  crit += 1
-    #------------------------------
-    if (len(VTemp) < 3 or crit < 3):
-       print(f' ')
-       print(f'========================================')
-       print(f'Verifique o arquivo POSCAR utilizado!   ')
-       print(f'INCOMPATIBILIDADE com o código detectada')
-       print(f'========================================')
-       print(f' ')
-       #==========
-       sys.exit()   
-       #=========
-"""
-
-
-#==========================================================================
-# Obtendo os vetores de rede da Heteroestrutura ===========================
-#==========================================================================
-contcar = open('CONTCAR', "r")
-#-----------------------------
-VTemp = contcar.readline()
-VTemp = contcar.readline();  param = float(VTemp)
-VTemp = contcar.readline().split();  A1x = float(VTemp[0])*param;  A1y = float(VTemp[1])*param;  A1z = float(VTemp[2])*param
-VTemp = contcar.readline().split();  A2x = float(VTemp[0])*param;  A2y = float(VTemp[1])*param;  A2z = float(VTemp[2])*param
-VTemp = contcar.readline().split();  A3x = float(VTemp[0])*param;  A3y = float(VTemp[1])*param;  A3z = float(VTemp[2])*param
-VTemp = contcar.readline()
-VTemp = contcar.readline().split(); nions = 0
-for i in np.arange(len(VTemp)):
-    nions += int(VTemp[i])
-#--------------
-contcar.close()
-#--------------
-
-
-#==========================================================================
-# Obtendo o fator percentual de multiplicação dos vetores de Rede =========
-#==========================================================================
-A1 = np.array([float(A1x), float(A1y), float(A1z)])*param;  module_a1 = float(np.linalg.norm(A1))
-A2 = np.array([float(A2x), float(A2y), float(A2z)])*param;  module_a2 = float(np.linalg.norm(A2))
-A3 = np.array([float(A3x), float(A3y), float(A3z)])*param;  module_a3 = float(np.linalg.norm(A3))
-#------------------------------------------------------------------------------------------------
-if (module_a1 <= module_a2):
-   fator = ((module_a1 +passo)/module_a1) -1
-   vector = 'A1'
-if (module_a2 < module_a1):
-   fator = ((module_a2 +passo)/module_a2) -1
-   vector = 'A2'
-# if ((type_lattice = 3) and (module_a3 < module_a1) or (module_a3 < module_a2)):
-#    fator = ((module_a3 +passo)/module_a3) -1
-#    vector = 'A3'
-#------------------------------------------------------------
-
-
-n_passos = (range/passo)
-#------------------------------------------------------------
-if ((n_passos -int(n_passos)) == 0): n_passos = int(n_passos)
-if ((n_passos -int(n_passos)) != 0): n_passos = int(n_passos) +1 
-
-
-n_passos = int(range/passo)
-number = 0
-
-
-#============================================================
-# Gerando os arquivos POSCAR para cada valor de a (param) ===
-#============================================================
-
-for i in np.arange(1,(n_passos)+1):
-    #----------
-    number += 1
-    i = n_passos +1 -i
-    fator_new = float(1 -(i*fator))
-    #---------------------------------------------
-    dir_temp = str(fator_new);  os.mkdir(dir_temp)
-    if os.path.isfile('vdw_kernel.bindat'): shutil.copyfile('vdw_kernel.bindat', dir_temp + '/vdw_kernel.bindat')
-    shutil.copyfile('contcar_update.py', dir_temp + '/contcar_update.py')
-    shutil.copyfile('energy_scan.py', dir_temp + '/energy_scan.py')
-    shutil.copyfile('KPOINTS', dir_temp + '/KPOINTS')
-    shutil.copyfile('POTCAR', dir_temp + '/POTCAR')
-    shutil.copyfile('INCAR', dir_temp + '/INCAR')
-    #--------------------------------------------
-    contcar = open('CONTCAR', "r")
-    poscar_new = open(dir_temp + '/POSCAR', "w") 
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    #--------------------------------------------------------
-    VTemp = contcar.readline().split();  poscar_new.write(f'{float(VTemp[0])*fator_new} {float(VTemp[1])*fator_new} {float(VTemp[2])*fator_new} \n')
-    VTemp = contcar.readline().split();  poscar_new.write(f'{float(VTemp[0])*fator_new} {float(VTemp[1])*fator_new} {float(VTemp[2])*fator_new} \n')
-    VTemp = contcar.readline().split();  poscar_new.write(f'{float(VTemp[0])*fator_new} {float(VTemp[1])*fator_new} {float(VTemp[2])*fator_new} \n')
-    #-----------------------------------------------------------------------------------------------------------------------------------------------
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    VTemp = contcar.readline();  poscar_new.write(f'Direct \n')
-    #---------------------------------------------------------
-    for j in np.arange(nions):
-        VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    #--------------
-    contcar.close()   
-    poscar_new.close()
-    #-----------------
-
-
-for i in np.arange(1,2):
-    #----------
-    number += 1
-    fator_new = 1.0
-    #---------------------------------------------
-    dir_temp = str(fator_new);  os.mkdir(dir_temp)
-    if os.path.isfile('vdw_kernel.bindat'): shutil.copyfile('vdw_kernel.bindat', dir_temp + '/vdw_kernel.bindat')
-    shutil.copyfile('contcar_update.py', dir_temp + '/contcar_update.py')
-    shutil.copyfile('energy_scan.py', dir_temp + '/energy_scan.py')
-    shutil.copyfile('KPOINTS', dir_temp + '/KPOINTS')
-    shutil.copyfile('POTCAR', dir_temp + '/POTCAR')
-    shutil.copyfile('INCAR', dir_temp + '/INCAR')
-    #--------------------------------------------
-    contcar = open('CONTCAR', "r")
-    poscar_new = open(dir_temp + '/POSCAR', "w") 
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    #--------------------------------------------------------
-    VTemp = contcar.readline().split();  poscar_new.write(f'{float(VTemp[0])*fator_new} {float(VTemp[1])*fator_new} {float(VTemp[2])*fator_new} \n')
-    VTemp = contcar.readline().split();  poscar_new.write(f'{float(VTemp[0])*fator_new} {float(VTemp[1])*fator_new} {float(VTemp[2])*fator_new} \n')
-    VTemp = contcar.readline().split();  poscar_new.write(f'{float(VTemp[0])*fator_new} {float(VTemp[1])*fator_new} {float(VTemp[2])*fator_new} \n')
-    #-----------------------------------------------------------------------------------------------------------------------------------------------
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    VTemp = contcar.readline();  poscar_new.write(f'Direct \n')
-    #----------------------------------------------------------
-    for j in np.arange(nions):
-        VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    #--------------
-    contcar.close()   
-    poscar_new.close()
-    #-----------------
-
-
-for i in np.arange(1,(n_passos)+1):
-    #----------
-    number += 1
-    fator_new = float(1 +(i*fator))
-    #---------------------------------------------
-    dir_temp = str(fator_new);  os.mkdir(dir_temp)
-    if os.path.isfile('vdw_kernel.bindat'): shutil.copyfile('vdw_kernel.bindat', dir_temp + '/vdw_kernel.bindat')
-    shutil.copyfile('contcar_update.py', dir_temp + '/contcar_update.py')
-    shutil.copyfile('energy_scan.py', dir_temp + '/energy_scan.py')
-    shutil.copyfile('KPOINTS', dir_temp + '/KPOINTS')
-    shutil.copyfile('POTCAR', dir_temp + '/POTCAR')
-    shutil.copyfile('INCAR', dir_temp + '/INCAR')
-    #--------------------------------------------
-    contcar = open('CONTCAR', "r")
-    poscar_new = open(dir_temp + '/POSCAR', "w") 
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    #--------------------------------------------------------
-    VTemp = contcar.readline().split();  poscar_new.write(f'{float(VTemp[0])*fator_new} {float(VTemp[1])*fator_new} {float(VTemp[2])*fator_new} \n')
-    VTemp = contcar.readline().split();  poscar_new.write(f'{float(VTemp[0])*fator_new} {float(VTemp[1])*fator_new} {float(VTemp[2])*fator_new} \n')
-    VTemp = contcar.readline().split();  poscar_new.write(f'{float(VTemp[0])*fator_new} {float(VTemp[1])*fator_new} {float(VTemp[2])*fator_new} \n')
-    #-----------------------------------------------------------------------------------------------------------------------------------------------
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    VTemp = contcar.readline();  poscar_new.write(f'Direct \n')
-    #----------------------------------------------------------
-    for j in np.arange(nions):
-        VTemp = contcar.readline();  poscar_new.write(f'{VTemp}')
-    #--------------
-    contcar.close()   
-    poscar_new.close()
-    #-----------------

samba_ilum-1.0.0.411/samba_ilum/src/OLD/a-scan_analysis.py

@@ -1,115 +0,0 @@
-# SAMBA_ilum Copyright (C) 2024 - Closed source
-
-
-from scipy.interpolate import interp1d
-import matplotlib.pyplot as plt
-import numpy as np
-import shutil
-import os
-
-
-#==========================================================================
-# Obtendo os vetores de rede da Heteroestrutura ===========================
-#==========================================================================
-poscar = open('POSCAR.0', "r")
-#-----------------------------
-VTemp = poscar.readline()
-VTemp = poscar.readline();  param = float(VTemp)
-VTemp = poscar.readline().split();  A1x = float(VTemp[0])*param;  A1y = float(VTemp[1])*param;  A1z = float(VTemp[2])*param
-VTemp = poscar.readline().split();  A2x = float(VTemp[0])*param;  A2y = float(VTemp[1])*param;  A2z = float(VTemp[2])*param
-VTemp = poscar.readline().split();  A3x = float(VTemp[0])*param;  A3y = float(VTemp[1])*param;  A3z = float(VTemp[2])*param
-VTemp = poscar.readline()
-VTemp = poscar.readline().split(); nions = 0
-for i in np.arange(len(VTemp)):
-    nions += int(VTemp[i])
-#-------------
-poscar.close()
-#-------------
-
-
-#==========================================================================
-# Obtendo o fator percentual de multiplicação dos vetores de Rede =========
-#==========================================================================
-A1 = np.array([float(A1x), float(A1y), float(A1z)])*param;  module_a1 = float(np.linalg.norm(A1))
-A2 = np.array([float(A2x), float(A2y), float(A2z)])*param;  module_a2 = float(np.linalg.norm(A2))
-A3 = np.array([float(A3x), float(A3y), float(A3z)])*param;  module_a3 = float(np.linalg.norm(A3))
-#------------------------------------------------------------------------------------------------
-if (module_a1 <= module_a2):
-   param_initial = module_a1;  vector = 'A1'
-if (module_a2 <  module_a1):
-   param_initial = module_a2;  vector = 'A2'
-#-------------------------------------------
-
-
-#===================================================
-# Extraindo informações ============================
-#===================================================
-shutil.copy('energy_scan.txt', 'a-scan.dat')
-#-------------------------------------------
-file0 = np.loadtxt('a-scan.dat')
-file0.shape
-#-------------------
-date_a  = file0[:,0]
-date_E  = file0[:,1]
-#--------------------
-E_min   = min(date_E)
-E_max   = max(date_E)
-delta_a = date_a[np.argmin(date_E)]
-a_opt   = delta_a*param_initial
-#------------------------------
-date_a  = date_a*param_initial
-f_min   = min(date_a)
-f_max   = max(date_a)
-
-#--------------------------------------------------
-shutil.copyfile(str(delta_a) + '/POSCAR', 'POSCAR')
-shutil.copyfile(str(delta_a) + '/CONTCAR', 'CONTCAR')
-#----------------------------------------------------
-
-
-"""
-#=======================================
-# Interpolando os dados do a-scan ======
-#=======================================
-n_d = 250
-#--------
-f = interp1d(date_a, date_E, kind='cubic')
-x_interp = np.linspace(f_min, f_max, n_d)
-y_interp = f(x_interp)
-"""
-
-
-#===================================================
-# Plot 2D ==========================================
-#===================================================
-fig, ax = plt.subplots()
-plt.plot([a_opt, a_opt], [-1000.0, +1000.0], color = 'red', linestyle = '--', linewidth = 1.0, alpha = 1.0)
-# plt.plot(x_interp, y_interp, color = 'black', linestyle = '-', linewidth = 1.0)
-plt.plot(date_a, date_E, color = 'black', linestyle = '-', linewidth = 1.0)
-plt.scatter(date_a, date_E, s=5, color = 'black')
-plt.title('$a$-scan', fontsize=10)
-plt.xlim((f_min, f_max))
-#------------------------------
-delta_E = abs(E_max -E_min)*0.1
-#------------------------------
-plt.ylim((E_min -delta_E, E_max +delta_E))
-plt.xlabel('$a_{optimized}$(${\AA}$)')
-plt.ylabel('$E(eV)$')
-ax.set_box_aspect(1.25/1)
-#----------------------------------------------------------------------
-plt.savefig('a-scan.png', dpi = 600, bbox_inches='tight', pad_inches=0)
-# plt.savefig('a-scan.pdf', dpi = 600, bbox_inches='tight', pad_inches=0)
-# plt.savefig('a-scan.svg', dpi = 600, bbox_inches='tight', pad_inches=0)
-# plt.savefig('a-scan.eps', dpi = 600, bbox_inches='tight', pad_inches=0)
-
-
-#=====================================================
-info = open('info_a-scan.dat', "w", encoding='utf-8')
-info.write(f'============================================================================== \n')
-info.write(f'Optimized lattice parameter: a = {a_opt} Å\n')
-info.write(f'------------------------------------------------------------------------------ \n')
-info.write(f'a_initial = {param_initial} Å (|{vector}|);  multiplication factor = {delta_a} \n')
-info.write(f'============================================================================== \n')
-info.close()
-#===========
-