コバルト(0001)表面の水素原子吸着

from math import sqrt
a = 2.5
c = 1.622*a
a1 = (2*a, 0,         0  )
a2 = (a,   a*sqrt(3), 0  )
a3 = (0,   0,         3*c)
 
from ase import Atom, Atoms
from ase.calculators.jacapo import Jacapo
from ase.dft.kpoints import cc18_1x1
 
slab = Atoms(pbc = True)
slab.append(Atom('Co', (0,    0,     0),    magmom=1.6))
slab.append(Atom('Co', (1/2., 0,     0),    magmom=1.6))
slab.append(Atom('Co', (0,    1/2.,  0),    magmom=1.6))
slab.append(Atom('Co', (1/2., 1/2.,  0),    magmom=1.6))
slab.append(Atom('Co', (1/6., 1/6., -1/6.), magmom=1.6))
slab.append(Atom('Co', (2/3., 1/6., -1/6.), magmom=1.6))
slab.append(Atom('Co', (1/6., 2/3., -1/6.), magmom=1.6))
slab.append(Atom('Co', (2/3., 2/3., -1/6.), magmom=1.6))
 
slab.set_cell([a1, a2, a3], scale_atoms = True)
 
slab.append(Atom('H', (0, 0, 1.4598)))
 
para = {}
para.update(kpts = cc18_1x1)         # set the k-points (Chadi-Cohen)
para.update(pw = 340)                # planewavecutoff in eV
para.update(dw = 340)
para.update(nbands = 10 + 8*6 + 1*1) # set the number of electronic bands
para.update(spinpol = True)          # this calculation should be spinpolarized
para.update(symmetry = True)         # use symmetry to reduce the k-point set
para.update(atoms = slab)
calc = Jacapo('H_Co_ontop.nc', **para)
 
energy = calc.get_potential_energy()
print 'energy = ', energy
energy =  -8741.97691323
$ nc2cube H_Co_ontop.nc H_Co_ontop.cube

H/Co(0001)

目次へもどる

seminar/h_on_co.txt · 最終更新: 2014/02/01 10:40 by kimi
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