def get_gsinput_alas_ngkpt(ngkpt, usepaw=0, as_task=False):
"""
Build and return a GS input file for AlAs or a Task if `as_task`
"""
if usepaw != 0: raise NotImplementedError("PAW")
pseudos = abidata.pseudos("13al.981214.fhi", "33as.pspnc")
structure = abidata.structure_from_ucell("AlAs")
from abipy.abio.inputs import AbinitInput
scf_input = AbinitInput(structure, pseudos=pseudos)
scf_input.set_vars(
nband=5,
ecut=8.0,
ngkpt=ngkpt,
nshiftk=1,
shiftk=[0, 0, 0],
tolvrs=1.0e-6,
diemac=12.0,
)
if not as_task:
return scf_input
else:
from abipy.flowtk.tasks import ScfTask
return ScfTask(scf_input)
def get_gsinput_si(usepaw=0, as_task=False):
# Build GS input file.
pseudos = abidata.pseudos("14si.pspnc") if usepaw == 0 else data.pseudos("Si.GGA_PBE-JTH-paw.xml")
#silicon = abilab.Structure.zincblende(5.431, ["Si", "Si"], units="ang")
silicon = abidata.cif_file("si.cif")
from abipy.abio.inputs import AbinitInput
scf_input = AbinitInput(silicon, pseudos)
ecut = 6
scf_input.set_vars(
ecut=ecut,
pawecutdg=40,
nband=6,
paral_kgb=0,
iomode=3,
toldfe=1e-9,
)
if usepaw:
scf_input.set_vars(pawecutdg=4 * ecut)
# K-point sampling (shifted)
scf_input.set_autokmesh(nksmall=4)
if not as_task:
return scf_input
else:
from abipy.flowtk.tasks import ScfTask
return ScfTask(scf_input)
def get_gsinput_si(usepaw=0, as_task=False):
"""
Build and return a GS input file for silicon or a Task if `as_task`
"""
pseudos = abidata.pseudos(
"14si.pspnc") if usepaw == 0 else abidata.pseudos(
"Si.GGA_PBE-JTH-paw.xml")
silicon = abidata.cif_file("si.cif")
from abipy.abio.inputs import AbinitInput
scf_input = AbinitInput(silicon, pseudos)
ecut = 6
scf_input.set_vars(
ecut=ecut,
nband=6,
paral_kgb=0,
iomode=3,
toldfe=1e-9,
)
if usepaw:
scf_input.set_vars(pawecutdg=4 * ecut)
# K-point sampling (shifted)
scf_input.set_autokmesh(nksmall=4)
if not as_task:
return scf_input
else:
from abipy.flowtk.tasks import ScfTask
return ScfTask(scf_input)