vasprocar 1.1.19.155__tar.gz → 1.1.19.157__tar.gz

{vasprocar-1.1.19.155/vasprocar.egg-info → vasprocar-1.1.19.157}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.155
+Version: 1.1.19.157
 Summary: VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.
 Home-page: https://doi.org/10.5281/zenodo.6343960
 Download-URL: https://doi.org/10.5281/zenodo.6343960

{vasprocar-1.1.19.155 → vasprocar-1.1.19.157}/setup.py

@@ -6,7 +6,7 @@ from typing import Optional
 
 setup(
     name = "vasprocar",
-    version = "1.1.19.155",
+    version = "1.1.19.157",
     entry_points={'console_scripts': ['vasprocar = vasprocar:main']},
     description = "VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.",
     author = "Augusto de Lelis Araujo and Renan da Paixao Maciel", 

{vasprocar-1.1.19.155 → vasprocar-1.1.19.157}/vasprocar/__main__.py

@@ -14,7 +14,7 @@ dir_vasprocar = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_vasprocar}')
 #------------------------
 
-version = '1.1.19.155'
+version = '1.1.19.157'
 VASProcar_name = 'VASProcar version ' + version
 
 url_1 = 'https://pypi.org/project/vasprocar'

{vasprocar-1.1.19.155 → vasprocar-1.1.19.157}/vasprocar/src/_VASP/_info.py

@@ -176,8 +176,8 @@ if (ispin == 1):
       Efermi = float(VTemp[2])
       VTemp = outcar.readline()
 
-   menor_n2 = -1000.0
-   maior_n2 = +1000.0
+   max_vbn = -100000.0
+   min_cmb = +100000.0
    number = 0
 
    for i in range(nk):
@@ -192,21 +192,18 @@ if (ispin == 1):
            n2 = float(VTemp[1])
            n3 = float(VTemp[2])
            if (n3 > 0.0):
-              if (n2 > menor_n2):
-                 menor_n2 = n2
+              if (n2 > max_vbn):
+                 max_vbn = n2
                  n1_valencia = n1
                  kp1 = number
            if (n3 == 0.0):
-              if (n2 < maior_n2):
-                 maior_n2 = n2
+              if (n2 < min_cmb):
+                 min_cmb = n2
                  n1_conducao = n1
                  kp2 = number
 
-           if (maior_n2 > menor_n2):
-              GAP = (maior_n2 - menor_n2)
-           if (maior_n2 < menor_n2):
-              GAP = (menor_n2 - maior_n2)
-              GAP = 0.0
+           if ((max_vbn <= Efermi) and (min_cmb >= Efermi)): GAP = (min_cmb - max_vbn)
+           if ((max_vbn > Efermi) or (min_cmb < Efermi)): GAP = 0.0
 
        VTemp = outcar.readline() 
 
@@ -214,14 +211,14 @@ if (ispin == 1):
       inform.write(f'Last band occuped = {n1_valencia} \n')
       inform.write(f'First band empty = {n1_conducao} \n')
       #---------------------------------------------------
-      inform.write(f'Valence band maximum (VBM)    = {menor_n2} eV  -  k-point {kp1} \n')
-      inform.write(f'Conduction band minimum (CBM) = {maior_n2} eV  -  k-point {kp2} \n')
+      inform.write(f'Conduction band minimum (CBM) = {min_cmb} eV  -  k-point {kp2} \n')
+      inform.write(f'Valence band maximum (VBM)    = {max_vbn} eV  -  k-point {kp1} \n')
       #---------------------------------------------------------------
-      if (maior_n2 > menor_n2):
+      if ((max_vbn <= Efermi) and (min_cmb >= Efermi)):
          if (kp1 == kp2): inform.write(f'GAP (direct) = {GAP:.4f} eV \n')
          if (kp1 != kp2): inform.write(f'GAP (indirect) = {GAP:.4f} eV \n')
-      if (maior_n2 < menor_n2):
-         inform.write(f'GAP (No Gap) = 0.0 eV \n')
+      if ((max_vbn > Efermi) or (min_cmb < Efermi)):
+         inform.write(f'GAP (No-Gap) = 0.0 eV \n')
       inform.write("---------------------------------------------------- \n")
 
 #==========================================================================
@@ -248,8 +245,8 @@ if (ispin == 2):
          VTemp = outcar.readline()
          VTemp = outcar.readline()
          #------------------------------------------------------------------------------
-         menor_n2 = -1000.0
-         maior_n2 = +1000.0
+         max_vbn = -100000.0
+         min_cmb = +100000.0
          number = 0
          #---------
 
@@ -270,29 +267,35 @@ if (ispin == 2):
               n2 = float(VTemp[1])
               n3 = float(VTemp[2])
               if (n3 > 0.0):
-                 if (n2 > menor_n2):
-                    menor_n2 = n2
+                 if (n2 > max_vbn):
+                    max_vbn = n2
                     n1_valencia = n1
                     kp1 = number
               if (n3 == 0.0):
-                 if (n2 < maior_n2):
-                    maior_n2 = n2
+                 if (n2 < min_cmb):
+                    min_cmb = n2
                     n1_conducao = n1
                     kp2 = number
-              GAP = (maior_n2 - menor_n2)
+
           VTemp = outcar.readline()
 
+      if ((max_vbn <= Efermi) and (min_cmb >= Efermi)): GAP = (min_cmb - max_vbn)
+      if ((max_vbn > Efermi) or (min_cmb < Efermi)): GAP = 0.0
+
       if (n_procar == 1 and nspin == 2):
          if (n1_valencia <= nb): inform.write(f'Last band occuped = {n1_valencia} up \n')
          if (n1_valencia > nb):  inform.write(f'Last band occuped = {n1_valencia -nb} dw \n')
          if (n1_conducao <= nb): inform.write(f'First band empty = {n1_conducao} up \n')
          if (n1_conducao > nb):  inform.write(f'First band empty = {n1_conducao -nb} dw \n')
          #---------------------------------------------------
-         inform.write(f'Valence band maximum (VBM)    = {maior_n2} eV  -  k-point {kp2} \n')
-         inform.write(f'Conduction band minimum (CBM) = {menor_n2} eV  -  k-point {kp1} \n')
+         inform.write(f'Conduction band minimum (CBM) = {min_cmb} eV  -  k-point {kp1} \n')
+         inform.write(f'Valence band maximum (VBM)    = {max_vbn} eV  -  k-point {kp2} \n')
          #---------------------------------------------------------------
-         if (kp1 == kp2): inform.write(f'GAP (direct) = {GAP:.4f} eV \n')
-         if (kp1 != kp2): inform.write(f'GAP (indirect) = {GAP:.4f} eV \n')
+         if ((max_vbn <= Efermi) and (min_cmb >= Efermi)):
+            if (kp1 == kp2): inform.write(f'GAP (direct) = {GAP:.4f} eV \n')
+            if (kp1 != kp2): inform.write(f'GAP (indirect) = {GAP:.4f} eV \n')
+         if ((max_vbn > Efermi) or (min_cmb < Efermi)):
+            inform.write(f'GAP (No-Gap) = 0.0 eV \n')
 
          inform.write("---------------------------------------------------- \n")
 

{vasprocar-1.1.19.155 → vasprocar-1.1.19.157/vasprocar.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: vasprocar
-Version: 1.1.19.155
+Version: 1.1.19.157
 Summary: VASProcar is an open-source package written in the Python 3 programming language, which aims to provide an intuitive tool for the post-processing of the output files produced by the DFT VASP/QE codes, through an interactive user interface.
 Home-page: https://doi.org/10.5281/zenodo.6343960
 Download-URL: https://doi.org/10.5281/zenodo.6343960