from vasp import Vasp from ase.lattice.cubic import BodyCenteredCubic atoms = BodyCenteredCubic(symbol='Fe') for atom in atoms: atom.magmom = 3.0 from vasp.vasprc import VASPRC VASPRC['mode'] = None import logging log = logging.getLogger('Vasp') #log.setLevel(logging.DEBUG) calc = Vasp('bulk/Fe-bulk', xc='PBE', kpts=[6, 6, 6], encut=350, ispin=2, isif=3, nsw=30, ibrion=1, atoms=atoms) print(atoms.get_potential_energy()) print(atoms.get_stress())
from jasp import * from ase.lattice.cubic import BodyCenteredCubic atoms = BodyCenteredCubic(symbol='Fe') for atom in atoms: atom.magmom = 3.0 with jasp('bulk/Fe-bulk', xc='PBE', kpts=(6, 6, 6), encut=350, ispin=2, isif=3, nsw=30, ibrion=1, atoms=atoms) as calc: print atoms.get_potential_energy() print atoms.get_stress()
from vasp import Vasp from ase.lattice.cubic import BodyCenteredCubic atoms = BodyCenteredCubic(symbol="Fe") for atom in atoms: atom.magmom = 3.0 from vasp.vasprc import VASPRC VASPRC["mode"] = None import logging log = logging.getLogger("Vasp") # log.setLevel(logging.DEBUG) calc = Vasp("bulk/Fe-bulk", xc="PBE", kpts=[6, 6, 6], encut=350, ispin=2, isif=3, nsw=30, ibrion=1, atoms=atoms) print(atoms.get_potential_energy()) print(atoms.get_stress())