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)