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)