ME 5329 Project 2

Project 3

Code Block in Instructions

import molecule_lib as mlb

pristine = mlb.read_vasp("Si_pristine_OPT.vasp")
supercell = pristine.generate_supercell(x=2, y=2, z=2)
supercell.to_vasp("Si_supercell.vasp")

pw.in Block in Instructions

&SYSTEM
    ibrav = 0,
    nat = 64,
    ntyp = 2,
    ecutwfc = 68,
    vdw_corr = 'dft-d3',
    occupations = 'smearing',
    smearing = 'mp',
    degauss = 0.01
/