#!/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)
