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()