vacuumlevels

Full name: ase2sprkkr.asr.gs.vacuumlevels

ase2sprkkr.asr.gs.vacuumlevels(atoms, calc, n=8)[source]

Get the vacuumlevels on both sides of a 2D material.

Get the vacuumlevels on both sides of a 2D material. Will do a dipole corrected dft calculation, if needed (Janus structures). Assumes the 2D material periodic directions are x and y. Assumes that the 2D material is centered in the z-direction of the unit cell.

Dipole corrected dft calculation -> dipcorrgs.gpw

Parameters:
  • gpw (str) – name of gpw file to base the dipole corrected calc on

  • evacdiffmin (float) – thresshold in eV for doing a dipole moment corrected dft calculations if the predicted evac difference is less than this value don’t do it

  • n (int) – number of gridpoints away from the edge to evaluate the vac levels