SAMBA-ilum 1.0.0.510__tar.gz → 1.0.0.512__tar.gz

{samba_ilum-1.0.0.510 → samba_ilum-1.0.0.512}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.510
+Version: 1.0.0.512
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.510 → samba_ilum-1.0.0.512}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.510
+Version: 1.0.0.512
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.510 → samba_ilum-1.0.0.512}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.510'
+version = '1.0.0.512'
 
 print(" ")
 print("=============================================================")

{samba_ilum-1.0.0.510 → samba_ilum-1.0.0.512}/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input

@@ -31,12 +31,12 @@ vdW = 0               # Van der Waals correction used:  [0] disables van der Waa
                       # Correction applied to all calculations (with and without OS)
 #-------------------------------------------------------
 vdWDF = 'none'        # Non-local functional vdW_DF used: 'none' disables the non-local functional vdW_DF.
-                      # Choice: 'none', 'DF', 'DF2', 'optPBE', 'optB88', 'optB86b', 'rev-DF2', 'DF-cx', 'DF3-opt1', 'DF3-opt2', 'rVV10', 'SCAN+rVV10', 'r2SCAN+rVV10', 'PBE+rVV10L'
+                      # Choice: 'none', 'DF', 'DF2', 'optPBE', 'optB88', 'optB86b', 'rev-DF2', 'DF-cx', 'DF3-opt1', 'DF3-opt2'
                       # Note:  Functional applied only in structural optimization calculations ('xyz-scan', 'xy-scan', 'z-scan', 'a-scan', 'relax')
                       # Note:  vdW != 0 will override any choice of vdWDF
 #=======================================================
 ENCUT_min = 500       # Minimum value for cut-off energy in eV
-                      # Note:  If (ENCUT_min < ENCUT*encut_factor), then ENCUT_min = ENCUT*encut_factor
+                      # Note:  If (ENCUT_min < ENCUT*fator_encut), then ENCUT_min = ENCUT*encut_factor
                       #            ENCUT refers to the highest cutting energy value present in the POTCAR file
 fator_encut = 1.3     # Multiplication factor for the criterion of the cutting energy used
 #=======================================================

{samba_ilum-1.0.0.510 → samba_ilum-1.0.0.512}/samba_ilum/src/cell_check.py

@@ -45,16 +45,16 @@ for k in range(len(files0)):
     A1x0.append(A1x);  A1y0.append(A1y);  A2x0.append(A2x);  A2y0.append(A2y)   # Storing the vectors A1 and A2 of each lattice
     #--------------------------------------------------------------------------------------------------------------------------
     if ((A1z != 0.0) or (A2z != 0.0) or (A3x != 0.0) or (A3y != 0.0)):
-   print(f'========================================')
+       print(f'====================================')
        print(f'Check the POSCAR files used !       ')
        print(f'Code incompatibility detected !     ')
        print(f'Only 2D lattices in the XY plane are accepted')
-       print(f'-------------------------------------)
+       print(f'------------------------------------')
        print(f'The lattice vectors must have the form')
        print(f'A1 = [A1x, A1y, 0.0]')
        print(f'A2 = [A2x, A2y, 0.0]')
        print(f'A3 = [0.0, 0.0, A3z]')
-   print(f'========================================')
+       print(f'====================================')
        print(f' ')
        #-------------
        poscar.close()

{samba_ilum-1.0.0.510 → samba_ilum-1.0.0.512}/samba_ilum/src/vdW_DF.py

@@ -29,18 +29,6 @@ if (vdWDF != 'none'):
    #-------------------
    if (vdWDF == 'DF3-opt2'):
       replace_vdW_DF = "GGA       = MK \nPARAM1    = 0.1234568 # =10/81 \nPARAM2    = 0.58 \nAGGAC     = 0.0 \nLUSE_VDW  = .TRUE. \nIVDW_NL   = 4 \nZAB_VDW   = -1.8867 # the default is -0.8491 \nALPHA_VDW = 0.28248 # default for IVDW_NL=4 but can be overwritten by this tag \nGAMMA_VDW = 1.29    # default for IVDW_NL=4 but can be overwritten by this tag \nLASPH     = .TRUE."
-   #-------------------
-   if (vdWDF == 'rVV10'):
-      replace_vdW_DF = "GGA       = ML \nLUSE_VDW  = .TRUE. \nIVDW_NL   = 2 \nBPARAM    = 6.3     # default but can be overwritten by this tag \nCPARAM    = 0.0093  # default but can be overwritten by this tag \nLASPH     = .TRUE."
-   #-------------------
-   if (vdWDF == 'SCAN+rVV10'):
-      replace_vdW_DF = "METAGGA   = SCAN \nLUSE_VDW  = .TRUE. \nBPARAM    = 15.7    # the default value is 6.3 \nCPARAM    = 0.0093  # default but can be overwritten by this tag \nLASPH     = .TRUE."
-   #-------------------
-   if (vdWDF == 'r2SCAN+rVV10'):
-      replace_vdW_DF = "METAGGA   = R2SCAN \nLUSE_VDW  = .TRUE. \nBPARAM    = 11.95   # the default value is 6.3 \nCPARAM    = 0.0093  # default but can be overwritten by this tag \nLASPH     = .TRUE."
-   #-------------------
-   if (vdWDF == 'PBE+rVV10L'):
-      replace_vdW_DF = "GGA       = PE \nLUSE_VDW  = .TRUE. \nBPARAM    = 10      # the default value is 6.3 \nCPARAM    = 0.0093  # default but can be overwritten by this tag \nLASPH     = .TRUE."
 
 
 #===============================================================

{samba_ilum-1.0.0.510 → samba_ilum-1.0.0.512}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.510",
+    version = "1.0.0.512",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",