from jasp import *
from ase.lattice.cubic import BodyCenteredCubic
atoms = BodyCenteredCubic(directions=[[1, 0, 0], [0, 1, 0], [0, 0, 1]], size=(1, 1, 1), symbol="Fe")
# set magnetic moments on each atom
for atom in atoms:
atom.magmom = 2.5
with jasp(
"bulk/Fe-bcc-sp-1",
xc="PBE",
encut=300,
kpts=(4, 4, 4),
ispin=2,
lorbit=11, # you need this for individual magnetic moments
atoms=atoms,
) as calc:
try:
e = atoms.get_potential_energy()
B = atoms.get_magnetic_moment()
magmoms = atoms.get_magnetic_moments()
except (VaspSubmitted, VaspQueued):
pass
print "Total magnetic moment is {0:1.2f} Bohr-magnetons".format(B)
print "Individual moments are {0} Bohr-magnetons".format(magmoms)
from jasp import *
from ase.lattice.cubic import BodyCenteredCubic
atoms = BodyCenteredCubic(directions=[[1, 0, 0], [0, 1, 0], [0, 0, 1]],
size=(1, 1, 1),
symbol='Fe')
# set magnetic moments on each atom
for atom in atoms:
atom.magmom = 2.5
with jasp(
'bulk/Fe-bcc-sp-1',
xc='PBE',
encut=300,
kpts=(4, 4, 4),
ispin=2,
lorbit=11, # you need this for individual magnetic moments
atoms=atoms) as calc:
try:
e = atoms.get_potential_energy()
B = atoms.get_magnetic_moment()
magmoms = atoms.get_magnetic_moments()
except (VaspSubmitted, VaspQueued):
pass
print 'Total magnetic moment is {0:1.2f} Bohr-magnetons'.format(B)
print 'Individual moments are {0} Bohr-magnetons'.format(magmoms)
