示例#1
0
 def get_unrelaxed_structure():
     atoms = Cluster(ase.build.mx2('MoS2'))
     atoms.center(vacuum=vacuum_sep, axis=2)
     return atoms
示例#2
0
                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)