#!/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)