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()
# view(final)
def save( filename, arg ):
f = open(filename, 'a+t')
f.write('{0} \n'.format(arg))
f.close()
os.system('mkdir result')
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)
#atoms.set_cell([a,a,a])
carbon = Atom('C', position=(0,0.5*a,0.5*a), charge=0.4)
atoms = atoms*(2,2,2) + carbon
constraint = FixAtoms(indices=[8,10])
atoms.set_constraint(constraint)
init = atoms.copy()
final = atoms.copy()
final[-1].position = [0, 0.5*a, (0.5+0.25)*a]
for i in range(0,18):
os.system('mkdir {:02d}'.format(i))
os.chdir('{:02d}'.format(i))
atoms[-1].position = [0,0.5*a,(0.5+(0.25/17.*i))*a]
# view(atoms)
write('POSCAR', atoms)
os.chdir('..')
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()
os.system('mkdir result')
print bcc.get_cell()
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()
os.system('mkdir result')
print bcc.get_cell()
