def get_input(structure):
pseudos = get_psp(structure)
inp = AbiInput(pseudos)
inp.set_variables(**structure.to_abivars())
inp.set_variables(**ksampling)
inp.set_variables(**electrons)
inp.set_variables(**spin(structure))
return inp
def get_input(structure):
pseudos = list(set([get_psp(atom.specie.symbol) for atom in structure]))
inp = AbiInput(pseudos)
inp.set_variables(**structure.to_abivars())
inp.set_variables(**ksampling)
inp.set_variables(**electrons)
inp.set_variables(
spinat = [[0., 0., 0.,],
[0., 0., +5.],
[0., 0., -3.]],
istwfk = '*1', # do not use time reversal symmetry
nstep = 2000,
tolvrs = 1.e-2,
)
return inp
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, print_function, unicode_literals
import abipy.data as abidata
from abipy.htc.input import AbiInput
tsmear_list = [0.005, 0.01]
ngkpt_list = [[4,4,4], [8,8,8]]
occopt_list = [3, 4]
inp = AbiInput(pseudos=abidata.pseudos("14si.pspnc"), ndtset=len(tsmear_list))
inp.linspace("tsmear", start=tsmear_list[0], stop=tsmear_list[-1])
print(inp)
inp = AbiInput(pseudos=abidata.pseudos("14si.pspnc"), ndtset=len(tsmear_list) * len(ngkpt_list))
inp.product("tsmear", "ngkpt", tsmear_list, ngkpt_list)
print(inp)
# If you don't want to use multiple datasets in your calculation,
# you can split the initial input into ndtset different inputs.
separated_inps = inp.split_datasets()
for inp in separated_inps:
print(inp)
# product accepts an arbitrary number of variables.
inp = AbiInput(pseudos=abidata.pseudos("14si.pspnc"), ndtset=len(tsmear_list) * len(ngkpt_list) * len(occopt_list))
inp.product("tsmear", "ngkpt", "occopt", tsmear_list, ngkpt_list, occopt_list)
#!/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)