BAND: NiO with DFT+U

Example usage: (Download BAND_NiO_HubbardU.py)

#!/usr/bin/env amspython
from scm.plams import *

""" Run as: $AMSBIN/amspython BAND_NiO_HubbardU.py """

def main():
    d =  2.085
    mol = Molecule()
    mol.add_atom(Atom(symbol='Ni', coords=(0, 0, 0)))
    mol.add_atom(Atom(symbol='O', coords=(d, d, d)))
    mol.lattice = [[0.0, d, d], [d, 0.0, d], [d, d, 0.0]]

    s = Settings()
    s.input.ams.task = 'SinglePoint'
    s.input.band.Unrestricted = 'yes'
    s.input.band.XC.GGA = 'BP86'
    s.input.band.Basis.Type = 'DZP'
    s.input.band.KSpace.Quality = 'Basic'
    s.input.band.NumericalQuality = 'Normal'
    s.input.band.DOS.CalcPDOS = 'Yes'
    s.input.band.HubbardU.Enabled = 'Yes'
    s.input.band.HubbardU.UValue = '0.6 0.0'
    s.input.band.HubbardU.LValue = '2 -1'

    job = AMSJob(settings=s, molecule=mol, name='NiO')
    job.run()

    toeV = Units.convert(1.0, 'hartree', 'eV')
    topvb = job.results.readrkf('BandStructure', 'TopValenceBand', file='engine') * toeV
    bottomcb = job.results.readrkf('BandStructure', 'BottomConductionBand', file='engine') * toeV
    gap = bottomcb - topvb

    log("Results:")
    log(f"Top of valence band:       {topvb:.2f} eV")
    log(f"Bottom of conduction band: {bottomcb:.2f} eV")
    log(f"Band gap:                  {gap:.2f} eV")

if __name__ == '__main__':
    init()
    try:
        main()
    finally:
        finish()