def get_unrelaxed_structure():
atoms = Cluster(ase.build.mx2('MoS2'))
atoms.center(vacuum=vacuum_sep, axis=2)
return atoms
txt=fname + '.log',
occupations=FermiDirac(0.0, fixmagmom=True),
convergence={
'energy': 0.005,
'bands': nbands,
'eigenstates': 1e-4,
'density': 1e-3
})
atoms.set_calculator(calc)
try:
atoms.get_potential_energy()
except KohnShamConvergenceError:
pass
if calc.scf.converged:
for calcp in calc_parms:
calc.set(**calcp)
try:
calc.calculate(system_changes=[])
except KohnShamConvergenceError:
break
if calc.scf.converged:
calc.write(fname + '.gpw', mode='all')
loa = Cluster(molecule('NaCl'))
loa.minimal_box(border=6.0, h=0.25, multiple=16)
loa.center()
loa.translate([0.001, 0.002, 0.003])
nbands = 25
calc_me(loa, nbands)