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