def make_input():
inp = AbiInput(
pseudos = [
os.path.join(pseudo_dir, "Be.GGA_PBE-JTH.xml"),
os.path.join(pseudo_dir, "Mn.GGA_PBE-JTH.xml"),
os.path.join(pseudo_dir, "N.GGA_PBE-JTH.xml")],
ndtset = 1)
equation = ['Be', 'Mn', 'N']
structure = HalfHeusler(equation, 'gamma', a = 12.283218926)
inp.set_structure(structure)
inp.set_kmesh(
shiftk = [
[.5,.5,.5],
[.5,.0,.0],
[.0,.5,.0],
[.0,.0,.5],
],
ngkpt = [12,12,12],
)
inp.set_vars(
ecut = 40,
pawecutdg = 60,
occopt = 3,
nsppol = 2,
tsmear = "0.04 eV",
nband = 24,
)
spins = []
for element in structure:
if element.specie.symbol == 'Mn':
spins.append([0.,0.,3.])
else:
spins.append([0.,0.,0.])
inp.set_vars(spinat = spins)
return inp
#!/usr/bin/env python
from __future__ import division
import abipy.data as data
from abipy.htc.input import AbiInput
inp = AbiInput(pseudos=data.pseudos("14si.pspnc"), ndtset=2)
structure = inp.set_structure_from_file(data.cif_file("si.cif"))
inp.set_kmesh(ngkpt=[4,4,4], shiftk=[0,0,0], dtset=1)
inp.set_kpath(ndivsm=5, dtset=2)
#inp.set_kpath(ndivsm=5, kptbounds=[[0,0,0], [0.5, 0.0, 0.0]], dtset=2)
# Global variables
inp.ecut = 10
# Dataset 1
inp.tolvrs1 = 1e-9
# Dataset 2
inp.tolwfr2 = 1e-18
inp.getden2 = -1
print(inp)
