esta.vaspBag package

Subpackages

• esta.vaspBag.inout package
  • Submodules
  • esta.vaspBag.inout.crystal_lattice module
  • esta.vaspBag.inout.diameter_or_area_nanowire module
  • esta.vaspBag.inout.get_labelling_atoms module
  • esta.vaspBag.inout.lattice module
  • esta.vaspBag.inout.old_reciprocal_lattice module
  • esta.vaspBag.inout.read_eigenval module
  • esta.vaspBag.inout.read_eigenval_file module
  • esta.vaspBag.inout.read_outcar module
  • esta.vaspBag.inout.read_outcar_file module
  • esta.vaspBag.inout.read_poscar module
  • esta.vaspBag.inout.reciprocal_lattice module
  • esta.vaspBag.inout.shift_to_origin module
  • esta.vaspBag.inout.xml_vasp module
  • esta.vaspBag.inout.xml_vasp_ASE module
  • esta.vaspBag.inout.xml_vasp_hse module
  • Module contents
• esta.vaspBag.postproc package
  • Subpackages
    • esta.vaspBag.postproc.planarAverage package
      • Subpackages
      • Submodules
      • esta.vaspBag.postproc.planarAverage.grid_data_reading module
      • esta.vaspBag.postproc.planarAverage.grid_data_reading_ module
      • esta.vaspBag.postproc.planarAverage.input_data module
      • esta.vaspBag.postproc.planarAverage.planar_average module
      • esta.vaspBag.postproc.planarAverage.planar_average_ module
      • esta.vaspBag.postproc.planarAverage.test_planar_average_new module
      • Module contents
  • Submodules
  • esta.vaspBag.postproc.band_gap module
  • Module contents
• esta.vaspBag.rotateAxisUnitCell package
  • Submodules
  • esta.vaspBag.rotateAxisUnitCell.rotate_axis module
  • Module contents

Submodules

esta.vaspBag.add_vacuum_to_unit_cell module

esta.vaspBag.add_vacuum_to_unit_cell.add_vacuum(LV1, LV2, LV3, vacuum)

Add vacuum layer along LV3

Parameters:

LV1: array

lattice vec 1

LV2: array

lattice vec 2

LV3: array

lattice vec 3

vacuum: float

The thickness of the vacuum in Ang

TODO: .. note:

- in future LV1,LV2,LV3 may be taekn in the form of a cell matrix with each row representing LV1,
  LV2, and LV3
- vacuum in all directions can be added ... just pass the axis(LV1..2..3)  in a loop to this method

esta.vaspBag.band_gap module

Finding of:

band gap from the OUTCAR file or EIGENVAL file VBM or HOMO CBM or LUMO Fermi energy no. of kpts no. of bands no. of electrons spin polarised calculation or not?

Note:

**band gap nature: the kpoints corresponding to VBM and CBm are found

WARNING: dealing with metallic cases – experimental

Magnetic systems/SOC—todo

author: skumar email: sonukumar.physics@gmail.com

esta.vaspBag.band_gap.find_VBMin_CBMax(ispin, nkpts, nbands, nelectron)

find high occupied level = VBMax and find lowest unoccupied level = CBMin

esta.vaspBag.band_gap.get_bandgap_from_eigenval()

esta.vaspBag.band_gap.get_bandgap_from_outcar()

Module contents