def setUp(self):
if "VASP_PSP_DIR" not in os.environ:
os.environ["VASP_PSP_DIR"] = test_dir
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
self.struct = poscar.structure
self.mitparamset = MITVaspInputSet()
self.mitparamset_unsorted = MITVaspInputSet(sort_structure=False)
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
user_incar_settings={'MAGMOM': {
"Fe": 10,
"S": -5,
"Mn3+": 100
}})
self.mitggaparam = MITGGAVaspInputSet()
self.mpstaticparamset = MPStaticVaspInputSet()
self.mpnscfparamsetu = MPNonSCFVaspInputSet({"NBANDS": 50},
mode="Uniform")
self.mpnscfparamsetl = MPNonSCFVaspInputSet({"NBANDS": 60},
mode="Line")
self.mphseparamset = MPHSEVaspInputSet()
self.mpbshseparamsetl = MPBSHSEVaspInputSet(mode="Line")
self.mpbshseparamsetu = MPBSHSEVaspInputSet(
mode="Uniform", added_kpoints=[[0.5, 0.5, 0.0]])
self.mpdielparamset = MPStaticDielectricDFPTVaspInputSet()
def __init__(self, struct, struct_type='insulator', ggaU=False, base_param_set=None):
self.struct = Structure.from_sites(struct.get_sorted_structure().sites,
to_unit_cell=False, validate_proximity=True)
if base_param_set:
self.base_params = base_param_set
else:
self.base_params = MITGGAVaspInputSet(hubbard_off=(not ggaU))
self.ggaU = ggaU
self.struct_type = struct_type
def setUp(self):
if "VASP_PSP_DIR" not in os.environ:
os.environ["VASP_PSP_DIR"] = test_dir
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
self.struct = poscar.structure
self.mitparamset = MITVaspInputSet()
self.mitparamset_unsorted = MITVaspInputSet(sort_structure=False)
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
user_incar_settings={'MAGMOM': {"Fe": 10, "S": -5, "Mn3+": 100}}
)
self.mitggaparam = MITGGAVaspInputSet()
self.mpstaticparamset = MPStaticVaspInputSet()
self.mpnscfparamsetu = MPNonSCFVaspInputSet(
{"NBANDS": 50}, mode="Uniform")
self.mpnscfparamsetl = MPNonSCFVaspInputSet(
{"NBANDS": 60}, mode="Line")
self.mphseparamset = MPHSEVaspInputSet()
self.mpbshseparamsetl = MPBSHSEVaspInputSet(mode="Line")
self.mpbshseparamsetu = MPBSHSEVaspInputSet(
mode="Uniform", added_kpoints=[[0.5, 0.5, 0.0]])
self.mpdielparamset = MPStaticDielectricDFPTVaspInputSet()
class MITMPVaspInputSetTest(unittest.TestCase):
def setUp(self):
if "VASP_PSP_DIR" not in os.environ:
os.environ["VASP_PSP_DIR"] = test_dir
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
self.struct = poscar.structure
self.mitparamset = MITVaspInputSet()
self.mitparamset_unsorted = MITVaspInputSet(sort_structure=False)
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
user_incar_settings={'MAGMOM': {"Fe": 10, "S": -5, "Mn3+": 100}}
)
self.mitggaparam = MITGGAVaspInputSet()
self.mpstaticparamset = MPStaticVaspInputSet()
self.mpnscfparamsetu = MPNonSCFVaspInputSet(
{"NBANDS": 50}, mode="Uniform")
self.mpnscfparamsetl = MPNonSCFVaspInputSet(
{"NBANDS": 60}, mode="Line")
self.mphseparamset = MPHSEVaspInputSet()
self.mpbshseparamsetl = MPBSHSEVaspInputSet(mode="Line")
self.mpbshseparamsetu = MPBSHSEVaspInputSet(
mode="Uniform", added_kpoints=[[0.5, 0.5, 0.0]])
self.mpdielparamset = MPStaticDielectricDFPTVaspInputSet()
def test_get_poscar(self):
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["Fe", "Mn"], coords)
s_unsorted = self.mitparamset_unsorted.get_poscar(struct).structure
s_sorted = self.mitparamset.get_poscar(struct).structure
self.assertEqual(s_unsorted[0].specie.symbol, 'Fe')
self.assertEqual(s_sorted[0].specie.symbol, 'Mn')
def test_get_potcar_symbols(self):
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
coords.append([0.75, 0.25, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["P", "Fe", "O"], coords)
syms = self.paramset.get_potcar_symbols(struct)
self.assertEqual(syms, ['Fe_pv', 'P', 'O'])
syms = MPVaspInputSet(sort_structure=False).get_potcar_symbols(struct)
self.assertEqual(syms, ['P', 'Fe_pv', 'O'])
def test_false_potcar_hash(self):
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
coords.append([0.75, 0.25, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["P", "Fe", "O"], coords)
self.mitparamset.potcar_settings['Fe']['symbol'] = 'Fe_pv'
self.assertRaises(ValueError, self.mitparamset.get_potcar, struct, check_hash=True)
self.mitparamset.potcar_settings['Fe']['symbol'] = 'Fe'
def test_lda_potcar(self):
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["P", "Fe"], coords)
p = MITVaspInputSet(potcar_functional="LDA").get_potcar(struct)
self.assertEqual(p.functional, 'LDA')
def test_get_nelect(self):
coords = [[0]*3, [0.5]*3, [0.75]*3]
lattice = Lattice.cubic(4)
s = Structure(lattice, ['Si', 'Si', 'Fe'], coords)
self.assertAlmostEqual(MITVaspInputSet().get_nelect(s), 16)
def test_get_incar(self):
incar = self.paramset.get_incar(self.struct)
self.assertEqual(incar['LDAUU'], [5.3, 0, 0])
self.assertAlmostEqual(incar['EDIFF'], 0.0012)
incar = self.mitparamset.get_incar(self.struct)
self.assertEqual(incar['LDAUU'], [4.0, 0, 0])
self.assertAlmostEqual(incar['EDIFF'], 0.0012)
incar_gga = self.mitggaparam.get_incar(self.struct)
self.assertNotIn("LDAU", incar_gga)
incar_static = self.mpstaticparamset.get_incar(self.struct)
self.assertEqual(incar_static["NSW"], 0)
incar_nscfl = self.mpnscfparamsetl.get_incar(self.struct)
self.assertEqual(incar_nscfl["NBANDS"], 60)
incar_nscfu = self.mpnscfparamsetu.get_incar(self.struct)
self.assertEqual(incar_nscfu["ISYM"], 0)
incar_hse = self.mphseparamset.get_incar(self.struct)
self.assertEqual(incar_hse['LHFCALC'], True)
self.assertEqual(incar_hse['HFSCREEN'], 0.2)
incar_hse_bsl = self.mpbshseparamsetl.get_incar(self.struct)
self.assertEqual(incar_hse_bsl['LHFCALC'], True)
self.assertEqual(incar_hse_bsl['HFSCREEN'], 0.2)
self.assertEqual(incar_hse_bsl['NSW'], 0)
incar_hse_bsu = self.mpbshseparamsetu.get_incar(self.struct)
self.assertEqual(incar_hse_bsu['LHFCALC'], True)
self.assertEqual(incar_hse_bsu['HFSCREEN'], 0.2)
self.assertEqual(incar_hse_bsu['NSW'], 0)
incar_diel = self.mpdielparamset.get_incar(self.struct)
self.assertEqual(incar_diel['IBRION'], 8)
self.assertEqual(incar_diel['LEPSILON'], True)
si = 14
coords = list()
coords.append(np.array([0, 0, 0]))
coords.append(np.array([0.75, 0.5, 0.75]))
#Silicon structure for testing.
latt = Lattice(np.array([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]]))
struct = Structure(latt, [si, si], coords)
incar = self.paramset.get_incar(struct)
self.assertNotIn("LDAU", incar)
incar = self.mithseparamset.get_incar(self.struct)
self.assertTrue(incar['LHFCALC'])
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["Fe", "Mn"], coords)
incar = self.paramset.get_incar(struct)
self.assertNotIn('LDAU', incar)
#check fluorides
struct = Structure(lattice, ["Fe", "F"], coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [5.3, 0])
self.assertEqual(incar['MAGMOM'], [5, 0.6])
struct = Structure(lattice, ["Fe", "F"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [4.0, 0])
#Make sure this works with species.
struct = Structure(lattice, ["Fe2+", "O2-"], coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [5.3, 0])
struct = Structure(lattice, ["Fe", "Mn"], coords,
site_properties={'magmom': (5.2, -4.5)})
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [-4.5, 5.2])
incar = self.mpstaticparamset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [-4.5, 5.2])
incar = self.mitparamset_unsorted.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [5.2, -4.5])
struct = Structure(lattice, [Specie("Fe", 2, {'spin': 4.1}), "Mn"],
coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [5, 4.1])
incar = self.mpnscfparamsetl.get_incar(struct)
self.assertEqual(incar.get('MAGMOM', None), None)
struct = Structure(lattice, ["Mn3+", "Mn4+"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [4, 3])
incar = self.mpnscfparamsetu.get_incar(struct)
self.assertEqual(incar.get('MAGMOM', None), None)
self.assertEqual(self.userparamset.get_incar(struct)['MAGMOM'],
[100, 0.6])
#sulfide vs sulfate test
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
coords.append([0.25, 0.5, 0])
struct = Structure(lattice, ["Fe", "Fe", "S"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [1.9, 0])
#Make sure Matproject sulfides are ok.
self.assertNotIn('LDAUU', self.paramset.get_incar(struct))
self.assertNotIn('LDAUU', self.mpstaticparamset.get_incar(struct))
struct = Structure(lattice, ["Fe", "S", "O"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [4.0, 0, 0])
#Make sure Matproject sulfates are ok.
self.assertEqual(self.paramset.get_incar(struct)['LDAUU'], [5.3, 0, 0])
self.assertEqual(self.mpnscfparamsetl.get_incar(struct)['LDAUU'],
[5.3, 0, 0])
self.assertEqual(self.userparamset.get_incar(struct)['MAGMOM'],
[10, -5, 0.6])
def test_optics(self):
self.mpopticsparamset = MPOpticsNonSCFVaspInputSet.from_previous_vasp_run(
'{}/static_silicon'.format(test_dir), output_dir='optics_test_dir',
nedos=1145)
self.assertTrue(os.path.exists('optics_test_dir/CHGCAR'))
incar = Incar.from_file('optics_test_dir/INCAR')
self.assertTrue(incar['LOPTICS'])
self.assertEqual(incar['NEDOS'], 1145)
#Remove the directory in which the inputs have been created
shutil.rmtree('optics_test_dir')
def test_get_kpoints(self):
kpoints = self.paramset.get_kpoints(self.struct)
self.assertEqual(kpoints.kpts, [[2, 4, 6]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
kpoints = self.mitparamset.get_kpoints(self.struct)
self.assertEqual(kpoints.kpts, [[2, 4, 6]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
kpoints = self.mpstaticparamset.get_kpoints(self.struct)
self.assertEqual(kpoints.kpts, [[6, 6, 4]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
kpoints = self.mpnscfparamsetl.get_kpoints(self.struct)
self.assertEqual(kpoints.num_kpts, 140)
self.assertEqual(kpoints.style, Kpoints.supported_modes.Reciprocal)
kpoints = self.mpnscfparamsetu.get_kpoints(self.struct)
self.assertEqual(kpoints.num_kpts, 168)
kpoints = self.mpbshseparamsetl.get_kpoints(self.struct)
self.assertAlmostEqual(kpoints.num_kpts, 164)
self.assertAlmostEqual(kpoints.kpts[10][0], 0.0)
self.assertAlmostEqual(kpoints.kpts[10][1], 0.5)
self.assertAlmostEqual(kpoints.kpts[10][2], 0.16666667)
self.assertAlmostEqual(kpoints.kpts[26][0], 0.0714285714286)
self.assertAlmostEqual(kpoints.kpts[26][1], 0.0)
self.assertAlmostEqual(kpoints.kpts[26][2], 0.0)
self.assertAlmostEqual(kpoints.kpts[-1][0], 0.5)
self.assertAlmostEqual(kpoints.kpts[-1][1], 0.5)
self.assertAlmostEqual(kpoints.kpts[-1][2], 0.5)
kpoints = self.mpbshseparamsetu.get_kpoints(self.struct)
self.assertAlmostEqual(kpoints.num_kpts, 25)
self.assertAlmostEqual(kpoints.kpts[10][0], 0.0)
self.assertAlmostEqual(kpoints.kpts[10][1], 0.5)
self.assertAlmostEqual(kpoints.kpts[10][2], 0.16666667)
self.assertAlmostEqual(kpoints.kpts[-1][0], 0.5)
self.assertAlmostEqual(kpoints.kpts[-1][1], 0.5)
self.assertAlmostEqual(kpoints.kpts[-1][2], 0.0)
def test_get_all_vasp_input(self):
d = self.mitparamset.get_all_vasp_input(self.struct)
self.assertEqual(d["INCAR"]["ISMEAR"], -5)
self.struct.make_supercell(4)
d = self.mitparamset.get_all_vasp_input(self.struct)
self.assertEqual(d["INCAR"]["ISMEAR"], 0)
def test_to_from_dict(self):
self.mitparamset = MITVaspInputSet()
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
user_incar_settings={'MAGMOM': {"Fe": 10, "S": -5, "Mn3+": 100}}
)
d = self.mitparamset.as_dict()
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LDAUU"]["O"]["Fe"], 4)
d = self.mitggaparam.as_dict()
v = dec.process_decoded(d)
self.assertNotIn("LDAUU", v.incar_settings)
d = self.mithseparamset.as_dict()
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LHFCALC"], True)
d = self.mphseparamset.as_dict()
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LHFCALC"], True)
d = self.paramset.as_dict()
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LDAUU"]["O"]["Fe"], 5.3)
d = self.userparamset.as_dict()
v = dec.process_decoded(d)
#self.assertEqual(type(v), MPVaspInputSet)
self.assertEqual(v.incar_settings["MAGMOM"],
{"Fe": 10, "S": -5, "Mn3+": 100})
class MITMPVaspInputSetTest(unittest.TestCase):
def setUp(self):
if "VASP_PSP_DIR" not in os.environ:
os.environ["VASP_PSP_DIR"] = test_dir
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
self.struct = poscar.structure
self.mitparamset = MITVaspInputSet()
self.mitparamset_unsorted = MITVaspInputSet(sort_structure=False)
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
user_incar_settings={'MAGMOM': {
"Fe": 10,
"S": -5,
"Mn3+": 100
}})
self.mitggaparam = MITGGAVaspInputSet()
self.mpstaticparamset = MPStaticVaspInputSet()
self.mpnscfparamsetu = MPNonSCFVaspInputSet({"NBANDS": 50},
mode="Uniform")
self.mpnscfparamsetl = MPNonSCFVaspInputSet({"NBANDS": 60},
mode="Line")
self.mphseparamset = MPHSEVaspInputSet()
self.mpbshseparamsetl = MPBSHSEVaspInputSet(mode="Line")
self.mpbshseparamsetu = MPBSHSEVaspInputSet(
mode="Uniform", added_kpoints=[[0.5, 0.5, 0.0]])
self.mpdielparamset = MPStaticDielectricDFPTVaspInputSet()
def test_get_poscar(self):
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["Fe", "Mn"], coords)
s_unsorted = self.mitparamset_unsorted.get_poscar(struct).structure
s_sorted = self.mitparamset.get_poscar(struct).structure
self.assertEqual(s_unsorted[0].specie.symbol, 'Fe')
self.assertEqual(s_sorted[0].specie.symbol, 'Mn')
def test_get_potcar_symbols(self):
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
coords.append([0.75, 0.25, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["P", "Fe", "O"], coords)
syms = self.paramset.get_potcar_symbols(struct)
self.assertEqual(syms, ['Fe_pv', 'P', 'O'])
syms = MPVaspInputSet(sort_structure=False).get_potcar_symbols(struct)
self.assertEqual(syms, ['P', 'Fe_pv', 'O'])
def test_false_potcar_hash(self):
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
coords.append([0.75, 0.25, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["P", "Fe", "O"], coords)
self.mitparamset.potcar_settings['Fe']['symbol'] = 'Fe_pv'
self.assertRaises(ValueError,
self.mitparamset.get_potcar,
struct,
check_hash=True)
self.mitparamset.potcar_settings['Fe']['symbol'] = 'Fe'
def test_lda_potcar(self):
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["P", "Fe"], coords)
p = MITVaspInputSet(potcar_functional="LDA").get_potcar(struct)
self.assertEqual(p.functional, 'LDA')
def test_get_nelect(self):
coords = [[0] * 3, [0.5] * 3, [0.75] * 3]
lattice = Lattice.cubic(4)
s = Structure(lattice, ['Si', 'Si', 'Fe'], coords)
self.assertAlmostEqual(MITVaspInputSet().get_nelect(s), 16)
def test_get_incar(self):
incar = self.paramset.get_incar(self.struct)
self.assertEqual(incar['LDAUU'], [5.3, 0, 0])
self.assertAlmostEqual(incar['EDIFF'], 0.0012)
incar = self.mitparamset.get_incar(self.struct)
self.assertEqual(incar['LDAUU'], [4.0, 0, 0])
self.assertAlmostEqual(incar['EDIFF'], 0.0012)
incar_gga = self.mitggaparam.get_incar(self.struct)
self.assertNotIn("LDAU", incar_gga)
incar_static = self.mpstaticparamset.get_incar(self.struct)
self.assertEqual(incar_static["NSW"], 0)
incar_nscfl = self.mpnscfparamsetl.get_incar(self.struct)
self.assertEqual(incar_nscfl["NBANDS"], 60)
incar_nscfu = self.mpnscfparamsetu.get_incar(self.struct)
self.assertEqual(incar_nscfu["ISYM"], 0)
incar_hse = self.mphseparamset.get_incar(self.struct)
self.assertEqual(incar_hse['LHFCALC'], True)
self.assertEqual(incar_hse['HFSCREEN'], 0.2)
incar_hse_bsl = self.mpbshseparamsetl.get_incar(self.struct)
self.assertEqual(incar_hse_bsl['LHFCALC'], True)
self.assertEqual(incar_hse_bsl['HFSCREEN'], 0.2)
self.assertEqual(incar_hse_bsl['NSW'], 0)
incar_hse_bsu = self.mpbshseparamsetu.get_incar(self.struct)
self.assertEqual(incar_hse_bsu['LHFCALC'], True)
self.assertEqual(incar_hse_bsu['HFSCREEN'], 0.2)
self.assertEqual(incar_hse_bsu['NSW'], 0)
incar_diel = self.mpdielparamset.get_incar(self.struct)
self.assertEqual(incar_diel['IBRION'], 8)
self.assertEqual(incar_diel['LEPSILON'], True)
si = 14
coords = list()
coords.append(np.array([0, 0, 0]))
coords.append(np.array([0.75, 0.5, 0.75]))
#Silicon structure for testing.
latt = Lattice(
np.array([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]]))
struct = Structure(latt, [si, si], coords)
incar = self.paramset.get_incar(struct)
self.assertNotIn("LDAU", incar)
incar = self.mithseparamset.get_incar(self.struct)
self.assertTrue(incar['LHFCALC'])
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["Fe", "Mn"], coords)
incar = self.paramset.get_incar(struct)
self.assertNotIn('LDAU', incar)
#check fluorides
struct = Structure(lattice, ["Fe", "F"], coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [5.3, 0])
self.assertEqual(incar['MAGMOM'], [5, 0.6])
struct = Structure(lattice, ["Fe", "F"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [4.0, 0])
#Make sure this works with species.
struct = Structure(lattice, ["Fe2+", "O2-"], coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [5.3, 0])
struct = Structure(lattice, ["Fe", "Mn"],
coords,
site_properties={'magmom': (5.2, -4.5)})
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [-4.5, 5.2])
incar = self.mpstaticparamset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [-4.5, 5.2])
incar = self.mitparamset_unsorted.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [5.2, -4.5])
struct = Structure(lattice, [Specie("Fe", 2, {'spin': 4.1}), "Mn"],
coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [5, 4.1])
incar = self.mpnscfparamsetl.get_incar(struct)
self.assertEqual(incar.get('MAGMOM', None), None)
struct = Structure(lattice, ["Mn3+", "Mn4+"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [4, 3])
incar = self.mpnscfparamsetu.get_incar(struct)
self.assertEqual(incar.get('MAGMOM', None), None)
self.assertEqual(
self.userparamset.get_incar(struct)['MAGMOM'], [100, 0.6])
#sulfide vs sulfate test
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
coords.append([0.25, 0.5, 0])
struct = Structure(lattice, ["Fe", "Fe", "S"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [1.9, 0])
#Make sure Matproject sulfides are ok.
self.assertNotIn('LDAUU', self.paramset.get_incar(struct))
self.assertNotIn('LDAUU', self.mpstaticparamset.get_incar(struct))
struct = Structure(lattice, ["Fe", "S", "O"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [4.0, 0, 0])
#Make sure Matproject sulfates are ok.
self.assertEqual(self.paramset.get_incar(struct)['LDAUU'], [5.3, 0, 0])
self.assertEqual(
self.mpnscfparamsetl.get_incar(struct)['LDAUU'], [5.3, 0, 0])
self.assertEqual(
self.userparamset.get_incar(struct)['MAGMOM'], [10, -5, 0.6])
def test_optics(self):
self.mpopticsparamset = MPOpticsNonSCFVaspInputSet.from_previous_vasp_run(
'{}/static_silicon'.format(test_dir),
output_dir='optics_test_dir',
nedos=1145)
self.assertTrue(os.path.exists('optics_test_dir/CHGCAR'))
incar = Incar.from_file('optics_test_dir/INCAR')
self.assertTrue(incar['LOPTICS'])
self.assertEqual(incar['NEDOS'], 1145)
#Remove the directory in which the inputs have been created
shutil.rmtree('optics_test_dir')
def test_get_kpoints(self):
kpoints = self.paramset.get_kpoints(self.struct)
self.assertEqual(kpoints.kpts, [[2, 4, 6]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
kpoints = self.mitparamset.get_kpoints(self.struct)
self.assertEqual(kpoints.kpts, [[2, 4, 6]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
kpoints = self.mpstaticparamset.get_kpoints(self.struct)
self.assertEqual(kpoints.kpts, [[6, 6, 4]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.Monkhorst)
kpoints = self.mpnscfparamsetl.get_kpoints(self.struct)
self.assertEqual(kpoints.num_kpts, 140)
self.assertEqual(kpoints.style, Kpoints.supported_modes.Reciprocal)
kpoints = self.mpnscfparamsetu.get_kpoints(self.struct)
self.assertEqual(kpoints.num_kpts, 168)
kpoints = self.mpbshseparamsetl.get_kpoints(self.struct)
self.assertAlmostEqual(kpoints.num_kpts, 164)
self.assertAlmostEqual(kpoints.kpts[10][0], 0.0)
self.assertAlmostEqual(kpoints.kpts[10][1], 0.5)
self.assertAlmostEqual(kpoints.kpts[10][2], 0.16666667)
self.assertAlmostEqual(kpoints.kpts[26][0], 0.0714285714286)
self.assertAlmostEqual(kpoints.kpts[26][1], 0.0)
self.assertAlmostEqual(kpoints.kpts[26][2], 0.0)
self.assertAlmostEqual(kpoints.kpts[-1][0], 0.5)
self.assertAlmostEqual(kpoints.kpts[-1][1], 0.5)
self.assertAlmostEqual(kpoints.kpts[-1][2], 0.5)
kpoints = self.mpbshseparamsetu.get_kpoints(self.struct)
self.assertAlmostEqual(kpoints.num_kpts, 25)
self.assertAlmostEqual(kpoints.kpts[10][0], 0.0)
self.assertAlmostEqual(kpoints.kpts[10][1], 0.5)
self.assertAlmostEqual(kpoints.kpts[10][2], 0.16666667)
self.assertAlmostEqual(kpoints.kpts[-1][0], 0.5)
self.assertAlmostEqual(kpoints.kpts[-1][1], 0.5)
self.assertAlmostEqual(kpoints.kpts[-1][2], 0.0)
def test_get_all_vasp_input(self):
d = self.mitparamset.get_all_vasp_input(self.struct)
self.assertEqual(d["INCAR"]["ISMEAR"], -5)
self.struct.make_supercell(4)
d = self.mitparamset.get_all_vasp_input(self.struct)
self.assertEqual(d["INCAR"]["ISMEAR"], 0)
def test_to_from_dict(self):
self.mitparamset = MITVaspInputSet()
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
user_incar_settings={'MAGMOM': {
"Fe": 10,
"S": -5,
"Mn3+": 100
}})
d = self.mitparamset.as_dict()
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LDAUU"]["O"]["Fe"], 4)
d = self.mitggaparam.as_dict()
v = dec.process_decoded(d)
self.assertNotIn("LDAUU", v.incar_settings)
d = self.mithseparamset.as_dict()
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LHFCALC"], True)
d = self.mphseparamset.as_dict()
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LHFCALC"], True)
d = self.paramset.as_dict()
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LDAUU"]["O"]["Fe"], 5.3)
d = self.userparamset.as_dict()
v = dec.process_decoded(d)
#self.assertEqual(type(v), MPVaspInputSet)
self.assertEqual(v.incar_settings["MAGMOM"], {
"Fe": 10,
"S": -5,
"Mn3+": 100
})
class VaspBulk(object):
def __init__(self,
struct,
struct_type='insulator',
ggaU=False,
base_param_set=None):
self.struct = Structure.from_sites(struct.get_sorted_structure().sites,
to_unit_cell=False,
validate_proximity=True)
if base_param_set:
self.base_params = base_param_set
else:
self.base_params = MITGGAVaspInputSet(hubbard_off=(not ggaU))
self.ggaU = ggaU
self.struct_type = struct_type
def get_incar(self, cg_algo=False, relax=False):
incar = self.base_params.get_incar(self.struct)
#---------------------------------------------------------------------------------------------------------------
# Basic setup
#---------------------------------------------------------------------------------------------------------------
incar['ISYM'] = 0 # Symmetry bad, symmetry go away
incar["SYMPREC"] = 1e-8
incar['ISIF'] = 3
incar['ISMEAR'] = 0
if self.struct_type == 'insulator':
incar['SIGMA'] = 0.05
elif self.struct_type == 'metal':
incar['SIGMA'] = 0.2
incar['LREAL'] = 'Auto'
incar['LVTOT'] = False
incar['LVHAR'] = False
incar['LWAVE'] = False
incar['LCHARG'] = True
#incar['GGA'] = 'PS' # For turning on PBEsol - here just use normal PBE
incar['ICHARG'] = 2
incar['ISTART'] = 0
incar['LVTOT'] = True
incar['LVHAR'] = True
#---------------------------------------------------------------------------------------------------------------
# Convergence changes
#---------------------------------------------------------------------------------------------------------------
if not cg_algo:
incar['ALGO'] = 'Fast'
else:
incar['ALGO'] = 'A'
incar['LSUBROT'] = False
incar['TIME'] = 0.2
incar['AMIX'] = 0.2
incar['AMIN'] = 0.01
incar['BMIX'] = 0.0001
incar['AMIX_MAG'] = 0.8
incar['BMIX_MAG'] = 0.0001
incar['LMAXMIX'] = 4
#incar['LASPH'] = True # Generally should be set as it fixes lots of problems but its inconsistent with the
# runs in MP and Matgen so keep it off
incar['EDIFF'] = 1e-6 * len(self.struct.sites)
incar['NELMDL'] = -6
incar['NELMIN'] = 8
incar['ISIF'] = 2
# For Vesta
incar['NPAR'] = 8
# For Vesta end
#---------------------------------------------------------------------------------------------------------------
# Relaxation
#---------------------------------------------------------------------------------------------------------------
if relax:
incar['IBRION'] = 2
incar['NSW'] = 100
incar['POTIM'] = 0.25
else:
incar["IBRION"] = -1
incar["NSW"] = 0
#---------------------------------------------------------------------------------------------------------------
# Make sure +U is turned off if necessary
#---------------------------------------------------------------------------------------------------------------
if not self.ggaU:
delete_keys = ["LDAU", "LDAUJ", "LDAUL", "LDAUTYPE", "LDAUU"]
for key in delete_keys:
if key in incar.keys():
del incar[key]
return incar
def get_potcar(self):
potcar = self.base_params.get_potcar(self.struct)
return potcar
def get_kpoints(self):
kpoints = Kpoints.gamma_automatic((1, 1, 1), shift=(0, 0, 0))
return kpoints
def get_poscar(self):
structure = self.struct.get_sorted_structure()
selective_dynamics = np.zeros((structure.num_sites, 3), dtype=bool)
selective_dynamics = list(selective_dynamics)
poscar = Poscar(structure, selective_dynamics=selective_dynamics)
return poscar
class PointRunInput(object):
def __init__(self, struct, struct_type='insulator', ggaU=False, base_param_set=None):
self.struct = Structure.from_sites(struct.get_sorted_structure().sites,
to_unit_cell=False, validate_proximity=True)
if base_param_set:
self.base_params = base_param_set
else:
self.base_params = MITGGAVaspInputSet(hubbard_off=(not ggaU))
self.ggaU = ggaU
self.struct_type = struct_type
def get_incar(self, cg_algo=False, relax=True):
incar = self.base_params.get_incar(self.struct)
#---------------------------------------------------------------------------------------------------------------
# Basic setup
#---------------------------------------------------------------------------------------------------------------
incar['ISYM'] = 0 # Symmetry bad, symmetry go away
incar['ISIF'] = 2
incar['ISPIN'] = 2
incar['ISPIND'] = 2
#incar['ISIF'] = 2 #This should be changed back to 2 in production phase
incar['ISMEAR'] = 0
if self.struct_type == 'insulator':
incar['SIGMA'] = 0.05
elif self.struct_type == 'metal':
incar['SIGMA'] = 0.2
incar['LREAL'] = 'Auto'
#incar['LREAL'] = False #This setting needs to be changed back to Auto in production phase
#incar['LVTOT'] = False
#incar['LVHAR'] = False
incar['LWAVE'] = False
incar['LCHARG'] = True
incar['LPLANE'] = True
#incar['GGA'] = 'PS' For turning on PBEsol - here just use normal PBE
incar['ICHARG'] = 2
incar['ISTART'] = 0
incar['LORBIT'] = 0
incar['LSCALU'] = False
#---------------------------------------------------------------------------------------------------------------
# Convergence changes
#---------------------------------------------------------------------------------------------------------------
if not cg_algo:
incar['ALGO'] = 'Fast'
else:
incar['ALGO'] = 'A'
incar['LSUBROT'] = False
incar['TIME'] = 0.2
#incar['AMIX'] = 0.2
#incar['AMIN'] = 0.01
#incar['BMIX'] = 0.0001
#incar['AMIX_MAG'] = 0.8
#incar['BMIX_MAG'] = 0.0001
#incar['LMAXMIX'] = 4
#incar['LASPH'] = True # Generally should be set as it fixes lots of problems but its inconsistent with the
# runs in MP and Matgen so keep it off
incar['EDIFF'] = 1e-5 * len(self.struct.sites)
#incar['NELMDL'] = -6
incar['NELMIN'] = 4
incar['NELM'] = 100
# For Vesta
incar['NPAR'] = 8
# For Vesta end
incar['NSIM'] = 4
incar['PREC'] = 'High'
#---------------------------------------------------------------------------------------------------------------
# Relaxation
#---------------------------------------------------------------------------------------------------------------
if relax:
incar['IBRION'] = 1
incar['NSW'] = 200
incar['POTIM'] = 0.25
else:
incar["IBRION"] = -1
incar["NSW"] = 0
#---------------------------------------------------------------------------------------------------------------
# Make sure +U is turned off if necessary
#---------------------------------------------------------------------------------------------------------------
if not self.ggaU:
delete_keys = ["LDAU", "LDAUJ", "LDAUL", "LDAUTYPE", "LDAUU"]
for key in delete_keys:
if key in incar.keys():
del incar[key]
return incar
def get_potcar(self):
potcar = self.base_params.get_potcar(self.struct)
return potcar
def get_kpoints(self):
kpoints = Kpoints.automatic_density(self.struct, kppa=1000)
return kpoints
def get_poscar(self, e):
structure = self.struct.get_sorted_structure()
index = 0
for i, site in enumerate(structure.sites):
if site.specie == e:
index = i
selective_dynamics = np.ones((structure.num_sites, 3), dtype=bool)
selective_dynamics[index, :] = np.zeros(3, dtype=bool)
#Fix Furthest atom from moving cation
dis_from_cation = 0
fix_index = index
for i, site in enumerate(structure.sites):
if site.distance(structure.sites[index]) > dis_from_cation:
dis_from_cation = site.distance(structure.sites[index])
fix_index = i
selective_dynamics[fix_index, :] = np.zeros(3, dtype=bool)
selective_dynamics = list(selective_dynamics)
poscar = Poscar(structure, selective_dynamics=selective_dynamics)
return poscar
