#!/usr/bin/env python
from __future__ import division
import abipy.data as data
from abipy.abilab import AbiInput
# Create an ABINIT input file with 1 dataset.
# Pseudos are located in the pseudo_dir directory.
inp = AbiInput(pseudos="14si.pspnc", pseudo_dir=data.pseudo_dir, ndtset=1)
# One can set the value of the variables directly with the syntax.
inp.ecut = 10.
inp.tolwfr = 1e-8
# It's possible to use strings but use them only for special cases such as:
inp.istwfk = '*1'
# One can create a dictionary mapping keywords to values
unit_cell = {
"acell": 3*[10.217],
'rprim': [ [.0, .5, .5],
[.5, .0, .5],
[.5, .5, .0]],
'ntypat': 1,
'znucl': [14,],
'natom': 2,
'typat': [1, 1],
'xred': [ [.0, .0, .0],
[.25,.25,.25] ]
}
#!/usr/bin/env python
from __future__ import division
import numpy as np
import abipy.data as data
from abipy.abilab import Structure, StructureModifier, AbiInput
structure = Structure.from_file(data.cif_file("si.cif"))
modifier = StructureModifier(structure)
# From 98% to 102% of the initial volume.
new_structures = modifier.scale_lattice(vol_ratios=np.arange(98, 104, 2) / 100.)
inp = AbiInput(pseudos=data.pseudos("14si.pspnc"), ndtset=len(new_structures))
for (idt, new_structure) in enumerate(new_structures):
inp.set_structure(new_structure, dtset=idt+1)
print(inp)
# Supercell
inp = AbiInput(pseudos=data.pseudos("14si.pspnc"), ndtset=1)
new_structure = modifier.make_supercell(scaling_matrix=[1,2,3])
inp.set_structure(new_structure)
print(inp)
structure = Structure.from_abivars({
