SAMBA-ilum 1.1.0.117__tar.gz → 1.1.0.118__tar.gz

samba_ilum-1.1.0.118/MANIFEST.in

@@ -0,0 +1 @@
+recursive-include samba_ilum/src *

{samba_ilum-1.1.0.117 → samba_ilum-1.1.0.118}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.117
+Version: 1.1.0.118
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.1.0.117 → samba_ilum-1.1.0.118}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.1.0.117
+Version: 1.1.0.118
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

samba_ilum-1.1.0.118/SAMBA_ilum.egg-info/SOURCES.txt

@@ -0,0 +1,67 @@
+LICENSE.txt
+MANIFEST.in
+README.md
+setup.cfg
+setup.py
+SAMBA_ilum.egg-info/PKG-INFO
+SAMBA_ilum.egg-info/SOURCES.txt
+SAMBA_ilum.egg-info/dependency_links.txt
+SAMBA_ilum.egg-info/entry_points.txt
+SAMBA_ilum.egg-info/requires.txt
+SAMBA_ilum.egg-info/top_level.txt
+samba_ilum/__init__.py
+samba_ilum/__main__.py
+samba_ilum/src/BZ_2D.py
+samba_ilum/src/HeteroStructure_Generator.py
+samba_ilum/src/_info_pseudo.py
+samba_ilum/src/a-scan.py
+samba_ilum/src/a-scan_analysis.py
+samba_ilum/src/bader
+samba_ilum/src/bader_poscar.py
+samba_ilum/src/bader_update.py
+samba_ilum/src/cell_check.py
+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_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/src/make_files.py
+samba_ilum/src/output.py
+samba_ilum/src/poscar_fix_direct_coord.py
+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/xyz-scan.py
+samba_ilum/src/xyz-scan_analysis.py
+samba_ilum/src/z-scan.py
+samba_ilum/src/z-scan_analysis.py
+samba_ilum/src/INPUTS/Hubbard_U_values.txt
+samba_ilum/src/INPUTS/INCAR_a-scan
+samba_ilum/src/INPUTS/INCAR_bader
+samba_ilum/src/INPUTS/INCAR_bader.SO
+samba_ilum/src/INPUTS/INCAR_bands
+samba_ilum/src/INPUTS/INCAR_bands.SO
+samba_ilum/src/INPUTS/INCAR_dos
+samba_ilum/src/INPUTS/INCAR_dos.SO
+samba_ilum/src/INPUTS/INCAR_relax
+samba_ilum/src/INPUTS/INCAR_scf
+samba_ilum/src/INPUTS/INCAR_scf.SO
+samba_ilum/src/INPUTS/INCAR_xy-scan
+samba_ilum/src/INPUTS/INCAR_xyz-scan
+samba_ilum/src/INPUTS/INCAR_z-scan
+samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input
+samba_ilum/src/INPUTS/SAMBA_WorkFlow.input
+samba_ilum/src/INPUTS/vdw_kernel.bindat
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.bands
+samba_ilum/src/INPUTS/inputs_VASProcar/input.vasprocar.chgcar
+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-1.1.0.117 → samba_ilum-1.1.0.118}/samba_ilum/__main__.py

@@ -17,7 +17,7 @@ def main():
     print(f'{dir_samba}')
     #--------------------
 
-    version = '1.1.0.117'
+    version = '1.1.0.118'
 
     print(" ")
     print("=============================================================")

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/Hubbard_U_values.txt

@@ -0,0 +1,13 @@
+# SAMBA_ilum Copyright (C) 2025 - Closed source
+
+
+
+U_VALORES = {"Cr": 3.5, "Mn": 3.9, "Fe": 5.3, "Co": 3.3, "Ni": 6.2, "Cu": 4.0,  
+             "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 = {"Cr": 2, "Mn": 2, "Fe": 2, "Co": 2, "Ni": 2, "Cu": 2,  
+                 "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}

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_a-scan

@@ -0,0 +1,21 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+# replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# vdW_DF
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# ALGO
+LORBIT = 10
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_bader

@@ -0,0 +1,26 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# # LDIPOL = .TRUE.
+# # IDIPOL = 3
+# # DIPOL
+# MAGNETIC
+# ALGO
+LORBIT = 10
+LAECHG=.TRUE.
+LVTOT = .TRUE.
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_bader.SO

@@ -0,0 +1,27 @@
+SYSTEM = "VASP-SO"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# # LDIPOL = .TRUE.
+# # IDIPOL = 3
+# # DIPOL
+# MAGNETIC
+# ALGO
+LSORBIT = .TRUE.
+GGA_COMPAT = .FALSE.
+LORBIT = 10
+LAECHG=.TRUE.
+LVTOT = .TRUE.
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_bands

@@ -0,0 +1,24 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+ICHARG = 11
+LCHARG = .FALSE.
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# ALGO
+LORBIT = 11
+LVTOT = .TRUE.
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_bands.SO

@@ -0,0 +1,25 @@
+SYSTEM = "VASP-SO"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+ICHARG = 11
+LCHARG = .FALSE.
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# ALGO
+LSORBIT = .TRUE.
+GGA_COMPAT = .FALSE.
+LORBIT = 11
+LVTOT = .TRUE.
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_dos

@@ -0,0 +1,25 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+replace_ispin
+ISMEAR = -5
+SIGMA = 0.001
+NEDOS = 3001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# MAGNETIC
+# ALGO
+LORBIT = 11
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_dos.SO

@@ -0,0 +1,26 @@
+SYSTEM = "VASP-SO"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+ISMEAR = -5
+SIGMA = 0.001
+NEDOS = 3001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# MAGNETIC
+# ALGO
+LSORBIT = .TRUE.
+GGA_COMPAT = .FALSE.
+LORBIT = 11
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_relax

@@ -0,0 +1,26 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+# replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 201
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# vdW_DF
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# ALGO
+# LSORBIT = .TRUE.
+# GGA_COMPAT = .FALSE.
+LORBIT = 10
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_scf

@@ -0,0 +1,25 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# MAGNETIC
+# ALGO
+LORBIT = 10
+LVTOT = .TRUE.
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_scf.SO

@@ -0,0 +1,26 @@
+SYSTEM = "VASP-SO"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# LDIPOL = .TRUE.
+# IDIPOL = 3
+# DIPOL
+# MAGNETIC
+# ALGO
+LSORBIT = .TRUE.
+GGA_COMPAT = .FALSE.
+LORBIT = 10
+LVTOT = .TRUE.
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_xy-scan

@@ -0,0 +1,23 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+# replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# vdW_DF
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# ALGO
+# LSORBIT = .TRUE.
+# GGA_COMPAT = .FALSE.
+LORBIT = 10
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_xyz-scan

@@ -0,0 +1,23 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+# replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# vdW_DF
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# ALGO
+# LSORBIT = .TRUE.
+# GGA_COMPAT = .FALSE.
+LORBIT = 10
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/INCAR_z-scan

@@ -0,0 +1,23 @@
+SYSTEM = "VASP"
+NELMIN = 4
+NELM = 120
+EDIFF = 1E-6
+EDIFFG = -1E-3
+# replace_ispin
+ISMEAR = -1
+SIGMA = 0.001
+NSW = 0
+ISIF = 2
+IBRION = 2
+LREAL = replace_lreal
+ENCUT = replace_encut
+IVDW  = replace_vdW
+# vdW_DF
+# AMIN = 0.01
+# KSPACING
+# KGAMMA
+# ALGO
+# LSORBIT = .TRUE.
+# GGA_COMPAT = .FALSE.
+LORBIT = 10
+# NCORE

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/SAMBA_HeteroStructure.input

@@ -0,0 +1,62 @@
+# SAMBA Copyright (C) 2025 - Closed source
+
+#=========================================================================================================================
+# Important notes !!! ====================================================================================================
+#=========================================================================================================================
+# Use only 2D lattices whose vectors (A1,A2) lie in the KxKy plane, and whose vector A3 lies in the z-axis direction -----
+# A1 = (A1x, A1y, 0.0)  |  A2 = (A2x, A2y, 0.0)  |  A3 = (0.0, 0.0, A3z)
+#-------------------------------------------------------------------------------------------------------------------------
+# Use a 2D unit cell for each material, non-unit cells limit the number of structures generated, in addition to introducing
+# "slowness" in the code execution ---------------------------------------------------------------------------------------
+#=========================================================================================================================
+
+#=========================================================================================================================
+# Tuning parameters: =====================================================================================================
+#=========================================================================================================================
+dir_o = 'Structures'                   # Heterostructures Output Directory
+dir_poscar = 'POSCAR'                  # Location directory of POSCAR files to be used
+
+#=============================================================================================================
+# Enable or Disable code execution in Loop: functional only to generate bilayers (n_Lattice = 2) =============
+#=============================================================================================================
+loop_ht = 0                            # [0] Disables; [1] Enables the loop, generating heterostructures for all combinations of
+                                       #                                    POSCAR files contained in the "dir_poscar" directory
+#===============================================================
+# Parameters if the loop is Disabled ===========================
+#===============================================================
+if (loop_ht == 0):
+   n_Lattice = 2                       # number of materials to be stacked, use 2 or 3.
+   Lattice1  = 'C2.vasp'               # 1st Material "Substrate: Material initially kept fixed
+   Lattice2  = 'hBN.vasp'              # 2nd Material "Material to be deposited on the Substrate"
+   Lattice3  = 'SnTe.vasp'             # 3rd Material "Material to be deposited on the 2nd Material"
+
+#===============================================================
+# Other parameters =============================================
+#===============================================================
+separation_1 = 3.00                    # Separation distance (in Angs.) between the 1st and 2nd material.
+separation_2 = 3.00                    # Separation distance (in Angs.) between the 2nd and 3rd material.
+vacuum       = 15.0                    # Vacuum (in Angs.) to be introduced into the Heterostructure cell.
+#----------------------------------
+cell_fator = [10, 10]                  # Ranges of the loop on the linear combination of vectors A1 and A2.
+                                       # Note: Very high values ​​can lead to excessive code slowness.
+#----------------------------------
+crit_mod_vector  = 3                   # Percentage variation % of the module between the vectors (A and B) of the lattices: A1_with_A2 and B1_with_B2
+crit_distorc_lattice = 3               # Percentage variation % of the module between the vectors (A and B) of the same lattice: A1_with_B1 and A2_with_B2
+crit_angle_perc = 2                    # Percentage variation % of the angle formed between the vectors (A and B) of the lattices: Theta1_with_Theta2
+crit_angle_diff = 2                    # Variation (in module) of the angle in degrees (º) formed between the vectors (A and B) of the lattices: Theta1_with_Theta2
+crit_area = 5                          # Percentage variation % of the area of ​​the lattices that will make up the Heterostructure: Area1_with_Area2
+#----------------------------------
+ions_crit_i = 1                        # Criterion for the minimum number of atoms allowed in the Heterostructure.
+ions_crit_f = 100                      # Criterion for the maximum number of atoms allowed in the Heterostructure.
+                                       # Note: When looping many structures, I advise sweeping small ranges of ions for example: (1, 10); (10, 20); (50,60)
+#----------------------------------
+                                       # By default we will always have: angle > 0.0 and angle < 180.0
+angle_min = 15.0                       # Minimum opening angle between vectors A1 and A2
+angle_max = 165.0                      # Maximum opening angle between vectors A1 and A2
+#----------------------------------
+mismatch_type = 0                      # Applied deformation: [0] Distributed proportionally among the materials
+                                       #                      [1], [2] or [3] keeps the 1st, 2nd or 3rd material fixed, deforming the others.
+#----------------------------------    
+rot_angle_calc = 'center_cell'         # 'center_cell', 'A1' or 'A2': Vector with respect to which the rotation angle between the materials is calculated  
+#----------------------------------
+

samba_ilum-1.1.0.118/samba_ilum/src/INPUTS/SAMBA_WorkFlow.input

@@ -0,0 +1,82 @@
+# SAMBA Copyright (C) 2025 - Closed source
+
+
+#=======================================================
+# Python virtual environment directory -----------------
+dir_virtual_python = '/home/dlelis/codes/python_virtual'
+#=======================================================
+# Workflow Output Directory ----------------------------
+dir_o = 'WorkFlow_output'
+#=======================================================
+# information to be added to the database --------------
+replace_type_pseudo = 'PAW_PBE'; replace_type_XC = 'GGA'
+#=======================================================
+
+
+#=======================================================
+type_lattice = 2                            # [1] 1D lattices (Periodic in X);   [2] 2D lattices (Periodic in XY);   [3] 3D lattices - 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']
+#=======================================================
+ispin = 2                 # [1] for non-spin-polarized calculation; [2] for spin-polarized calculation
+#=======================================================
+dipol = 'none'            # Use the options:  'none',  'center_cell'  or  'center_mass'
+#=======================================================
+magnet_mode = 'default'   # Use the options:  'default',  'MAGMOM=0'  or  'NUPDOWN=0'
+#=======================================================
+U_correction = 0          # Hubbard Correction (U): [0] to disable, [1] to enable
+#=======================================================
+vdW = 0               # Van der Waals correction used:  [0] disables van der Waals correction.
+                      # 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'
+                      # 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*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
+#=======================================================
+type_k_dens  = 1      # [1] KPOINTS (Monkhorst-Pack);   [2] KPOINTS (Gamma);   [3] INCAR (KSPACING Monkhorst-Pack);   [4] INCAR (KSPACING Gamma)
+k_dens_relax = 12     # Relaxation calculation:             number of k-points per Å^-1
+k_dens_scf   = 12     # Self-consistent calculation (scf):  number of k-points per Å^-1
+k_dens_dos   = 12     # DOS Calculation:                    number of k-points per Å^-1
+k_dens_bader = 12     # Bader Charge Calculation:           number of k-points perr Å^-1
+n_kpoints    = 50     # Band calculation (nscf):            number of k-points in each section of the band plot
+nions_split  = 100    # number of ions in the POSCAR file, so that the band calculation is performed in steps (split)
+vacuum       = 15.0   # Vacuum applied to Heterostructure
+NCORE        = 8      # Number of "cores" per "node"
+
+
+#============================
+# a-scan parameters =========
+# Functional for 3D bulk ====
+#============================
+k_dens_a_scan = 6       # a-scan calculation: number of k-points per Å^-1
+factor_var    = 5       # % variation of the lattice parameter (modulo the smallest lattice vector)
+
+
+#============================
+# z-scan parameters =========
+#============================
+k_dens_z_scan = 6        # z-scan calculation: number of k-points per Å^-1
+
+
+#============================
+# xy-scan parameters ========
+#============================
+k_dens_xy_scan = 6                                                                    # xy-scan calculation: number of k-points per Å^-1
+r_displacement_A1 = [0.0, (1/8), (1/6), (1/4), (1/3), (1/2), (2/3), (3/4), (5/6)]     # Displacements in the direction of vector A1 (2nd material)
+r_displacement_A2 = [0.0, (1/8), (1/6), (1/4), (1/3), (1/2), (2/3), (3/4), (5/6)]     # Displacements in the direction of vector A2 (2nd material)
+
+
+#============================
+# xyz-scan parameters =======
+#============================
+k_dens_xyz_scan = 6                                       # xyz-scan calculation: number of k-points Å^-1
+displacement_Z = [1.5, 2.0, 2.5, 3.0, 3.5, 4.0, 4.5]      # Vertical separation (z-axis) between layers
+displacement_xyz_A1 = [0.0, 0.2, 0.4, 0.6, 0.8]           # Displacements in the direction of vector A1 (2nd material)
+displacement_xyz_A2 = [0.0, 0.2, 0.4, 0.6, 0.8]           # Displacements in the direction of vector A2 (2nd material)