Python BodyCenteredCubic.get_stress示例

示例#1

文件： script-125.py 项目： Pyroseza/dillinger

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())

示例#2

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()

示例#3

文件： script-125.py 项目： jkitchin/dft-book

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())