from ase import Atoms
from ase.visualize import view, write
from ase.calculators.vasp import *
import matplotlib.pyplot as plt
from ase.constraints import FixAtoms
from matplotlib import mlab
from numpy import *
from ase.utils.eos import EquationOfState
from ase.lattice.cubic import BodyCenteredCubic
from ase import Atom
a = 5.7885/2
cell = [[1,0,0],[0,1,0],[0,0,1]]
atoms = BodyCenteredCubic('Fe', directions=cell)
atoms.set_initial_magnetic_moments([5,5])
atoms.set_cell([a, a, a], scale_atoms=True)
carbon = Atom('C', position=(0,0.5*a,0.75*a), charge=0.4)
atoms = atoms*(2,2,2) + carbon
constraint = FixAtoms(indices=[8,10,12,14,16])
atoms.set_constraint(constraint)
atoms[-1].position = [0, 0.5*a, 0.75*a]
init = atoms.copy()
# view(init)
atoms[-1].position = [0, 0.75*a, 0.5*a]
final = atoms.copy()
from ase.visualize import view, write
from ase.io import read
from ase.calculators.vasp import *
import matplotlib.pyplot as plt
from ase.constraints import FixAtoms
from matplotlib import mlab
from numpy import *
from ase.utils.eos import EquationOfState
from ase.lattice.cubic import BodyCenteredCubic
from ase import Atom
a = 2.8920
cell = [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
atoms = BodyCenteredCubic('Fe', directions=cell)
atoms.set_initial_magnetic_moments([5, 5])
carbon = Atom('C', position=(0, 0.5 * a, 0.5 * a), charge=0.4)
atoms = atoms * (2, 2, 2) + carbon
init = atoms.copy()
final = atoms.copy()
final[-1].position = [0, 0.5 * a, (0.5 + 1.0) * a]
images = [init]
for i in range(9):
os.system('mkdir 0{0}'.format(i + 1))
os.chdir('0{0}'.format(i + 1))
atoms = read('POSCAR')
from ase import Atoms
from ase.visualize import view, write
from ase.calculators.vasp import *
import matplotlib.pyplot as plt
from ase.constraints import FixAtoms
from matplotlib import mlab
from numpy import *
from ase.utils.eos import EquationOfState
from ase.lattice.cubic import BodyCenteredCubic
from ase import Atom
a = 2.87
cell = [[1,0,0],[0,1,0],[0,0,1]]
bcc = BodyCenteredCubic('Fe', directions=cell)
bcc.set_initial_magnetic_moments([5,5])
carbon = Atom('C', position=(0,0.5*a,0.75*a), charge=0.4)
bcc = bcc*(2,2,2) + carbon
#atoms = atoms*(2,2,2)
constraint = FixAtoms(indices=[5,7,8,10,12,13,14,15,16])
bcc.set_constraint(constraint)
view(bcc)
def save( filename, arg ):
f = open(filename, 'a+t')
f.write('{0} \n'.format(arg))
f.close()
from ase.visualize import view, write
from ase.calculators.vasp import *
import matplotlib.pyplot as plt
from ase.constraints import FixAtoms
from matplotlib import mlab
from numpy import *
from ase.utils.eos import EquationOfState
from ase.lattice.cubic import BodyCenteredCubic
from ase import Atom
a = 2.87
cell = [[1,0,0],[0,1,0],[0,0,1]]
bcc = BodyCenteredCubic('Fe', directions=cell)
bcc.set_initial_magnetic_moments([5,5])
carbon = Atom('C', position=(0,0.5*a,0.5*a), charge=0.4)
bcc = bcc*(2,2,2) + carbon
#atoms = atoms*(2,2,2)
constraint = FixAtoms(indices=[5,7,8,10,12,13,14,15,16])
bcc.set_constraint(constraint)
view(bcc)
def save( filename, arg ):
f = open(filename, 'a+t')
f.write('{0} \n'.format(arg))
f.close()
from gpaw.test import equal
QNA = {
'alpha': 2.0,
'name': 'QNA',
'orbital_dependent': False,
'parameters': {
'Fe': (0.1485, 0.005)
},
'setup_name': 'PBE',
'type': 'qna-gga'
}
atoms = BodyCenteredCubic(symbol='Fe', latticeconstant=2.854, pbc=(1, 1, 1))
atoms.set_initial_magnetic_moments([2, 2])
calc = GPAW(mode=PW(400),
kpts=(3, 3, 3),
experimental={'niter_fixdensity': 2},
xc=QNA,
parallel={'domain': 1},
txt='qna_spinpol.txt')
atoms.set_calculator(calc)
atoms.get_potential_energy()
magmoms = atoms.get_magnetic_moments()
tol = 0.003
equal(2.243, magmoms[0], tol)
equal(2.243, magmoms[1], tol)
