def setUpClass(cls):
cls.si_structure = abilab.Structure.from_file(
abidata.cif_file("si.cif"))
cls.scf_inp = scf_input(cls.si_structure,
abidata.pseudos("14si.pspnc"),
ecut=2,
kppa=10)
def setUpClass(cls):
cls.si_structure = abilab.Structure.from_file(
abidata.cif_file("si.cif"))
cls.scf_inp = scf_input(cls.si_structure,
abidata.pseudos("14si.pspnc"),
ecut=2,
kppa=10)
cls.out_file = os.path.join(abidata.dirpath, 'refs', 'si_ebands',
'run.abo')
def from_factory(cls, structure, pseudos, kppa=None, ecut=None, pawecutdg=None, nband=None, accuracy="normal",
spin_mode="polarized", smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None,
shift_mode="Monkhorst-Pack", extra_abivars={}, decorators=[], autoparal=False, spec={}):
abiinput = scf_input(structure, pseudos, kppa=kppa, ecut=ecut, pawecutdg=pawecutdg, nband=nband,
accuracy=accuracy, spin_mode=spin_mode, smearing=smearing, charge=charge,
scf_algorithm=scf_algorithm, shift_mode=shift_mode)
abiinput.set_vars(extra_abivars)
for d in decorators:
d(abiinput)
return cls(abiinput, autoparal=autoparal, spec=spec)
def test_scf_input(self):
"""Testing scf_input"""
from abipy.abio.factories import scf_input
inp = scf_input(self.si_structure, self.si_pseudo, kppa=None, ecut=None, pawecutdg=None, nband=None,
accuracy="normal", spin_mode="polarized", smearing="fermi_dirac:0.1 eV", charge=0.0,
scf_algorithm=None, shift_mode="Monkhorst-Pack")
with self.assertRaises(AssertionError):
self.abivalidate_input(inp)
inp["ecut"] = 2
self.abivalidate_input(inp)
def test_scf_input(self):
"""Testing scf_input"""
from abipy.abio.factories import scf_input
inp = scf_input(self.si_structure, self.si_pseudo, kppa=None, ecut=None, pawecutdg=None, nband=None,
accuracy="normal", spin_mode="polarized", smearing="fermi_dirac:0.1 eV", charge=0.0,
scf_algorithm=None, shift_mode="Monkhorst-Pack")
with self.assertRaises(AssertionError):
self.abivalidate_input(inp)
inp["ecut"] = 2
self.abivalidate_input(inp)
def test_scf_input(self):
"""Testing scf_input"""
from abipy.abio.factories import scf_input
kppa = 800
inp = scf_input(self.si_structure,
self.si_pseudo,
kppa=None,
ecut=None,
pawecutdg=None,
nband=None,
accuracy="normal",
spin_mode="polarized",
smearing="fermi_dirac:0.1 eV",
charge=0.0,
scf_algorithm=None,
shift_mode="Monkhorst-Pack")
inp.abivalidate()
def setUpClass(cls):
cls.si_structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
cls.scf_inp = scf_input(cls.si_structure, abidata.pseudos("14si.pspnc"), ecut=2, kppa=10)
def setUp(cls):
cls.gan_structure = abilab.Structure.from_file(abidata.cif_file("gan.cif"))
cls.gan_pseudos = [abidata.pseudos("31ga.pspnc").pseudo_with_symbol('Ga'),
abidata.pseudos("7n.pspnc").pseudo_with_symbol('N')]
cls.scf_inp = scf_input(cls.gan_structure, cls.gan_pseudos, ecut=2, kppa=10, smearing=None,
spin_mode="unpolarized")
def setUpClass(cls):
cls.si_structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
cls.scf_inp = scf_input(cls.si_structure, abidata.pseudos("14si.pspnc"), ecut=2, kppa=10)
cls.out_file = os.path.join(abidata.dirpath, 'refs', 'si_ebands', 'run.abo')
def make_scf_input(atoms,
ecut=26,
xc='LDA',
is_metal=True,
spin_mode='PM',
pp_family='gbrv',
pp_labels={},
ldau_type=0,
Hubbard_U_dict={},
**kwargs):
"""
structure: ase atoms object.
"""
spin_mode_dict = {'PM': 'unpolarized', 'FM': 'polarized', 'AFM': 'afm'}
if spin_mode in spin_mode_dict:
spin_mode = spin_mode_dict[spin_mode]
structure, magmoms = to_abi_structure(atoms, magmoms=True)
default_vars = dict(
accuracy=5,
ecut=ecut,
iscf=7,
iprcel=0,
#fband=1.4,
nbdbuf=4,
autoparal=1,
paral_kgb=0,
paral_rf=0,
nstep=80,
prtvol=10,
npulayit=18,
nline=17,
diemac=4,
diemix=0.6,
nnsclo=4,
usexcnhat=1)
if pp_family in ['gbrv', 'jth']:
default_vars.update(dict(usexcnhat=1, pawecutdg=ecut * 2))
non_metal_vars = {'diemac': 5, 'occopt': 1}
metal_vars = {'diemac': 5e5, 'occopt': 3}
PM_vars = {'nsppol': 1, 'nspinor': 1, 'nspden': 1}
FM_vars = {
'occopt': 3,
'nsppol': 2,
}
AFM_vars = {'nsppol': 1, 'nspinor': 1, 'nspden': 2}
if is_metal:
default_vars.update(metal_vars)
else:
default_vars.update(non_metal_vars)
if spin_mode == 'afm' and not is_metal:
default_vars.update(AFM_vars)
elif spin_mode == 'afm' and is_metal:
default_vars.update(FM_vars)
elif spin_mode == 'unpolarized':
default_vars.update(PM_vars)
else:
default_vars.update(FM_vars)
default_vars.update(kwargs)
pseudos = find_all_pp(
structure, xc, family=pp_family, label_dict=pp_labels)
scf_inp = scf_input(
structure=structure, pseudos=pseudos, ecut=ecut, spin_mode=spin_mode)
scf_inp.set_vars(default_vars)
if spin_mode != 'unpolarized':
scf_inp = set_spinat(scf_inp, magmoms)
print(scf_inp.to_string())
return scf_inp