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import numpy as np
from gpaw import GPAW
from ase import Atoms
from ase.dft.kpoints import monkhorst_pack
kpts = monkhorst_pack((13, 1, 1))
calc = GPAW(
mode='fd',
h=0.21,
xc='PBE',
kpts=kpts,
nbands=12,
txt='poly.txt',
eigensolver='cg',
convergence={'bands': 9},
symmetry='off',
)
CC = 1.38
CH = 1.094
a = 2.45
x = a / 2.0
y = np.sqrt(CC**2 - x**2)
atoms = Atoms(
'C2H2',
pbc=(True, False, False),
cell=(a, 8.0, 6.0),
calculator=calc,
positions=[[0, 0, 0], [x, y, 0], [x, y + CH, 0], [0, -CH, 0]],
)
atoms.center()
atoms.get_potential_energy()
calc.write('poly.gpw', mode='all')
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