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from ase import Atoms
from ase.calculators.exciting.exciting import ExcitingGroundStateTemplate
# test structure, not real
nitrogen_trioxide_atoms = Atoms(
'NO3',
cell=[[2, 2, 0], [0, 4, 0], [0, 0, 6]],
positions=[(0, 0, 0), (1, 3, 0), (0, 0, 1), (0.5, 0.5, 0.5)],
pbc=True,
)
gs_template_obj = ExcitingGroundStateTemplate()
# Write an exciting input.xml file for the NO3 system.
gs_template_obj.write_input(
directory='./',
atoms=nitrogen_trioxide_atoms,
parameters={
'title': None,
'species_path': './',
'ground_state_input': {
'rgkmax': 8.0,
'do': 'fromscratch',
'ngridk': [6, 6, 6],
'xctype': 'GGA_PBE_SOL',
'vkloff': [0, 0, 0],
},
},
)
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