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sssp.py
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pseudo_dict = {
"Ag": "Ag_ONCV_PBE-1.0.upf",
"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF",
"Ar": "Ar_ONCV_PBE-1.1.upf",
"As": "As.pbe-n-rrkjus_psl.0.2.UPF",
"Au": "Au_ONCV_PBE-1.0.upf",
"Ba": "Ba_ONCV_PBE-1.0.upf",
"Bi": "Bi_pbe_v1.uspp.F.UPF",
"C": "C.pbe-n-kjpaw_psl.1.0.0.UPF",
"Ca": "Ca_pbe_v1.uspp.F.UPF",
"Cd": "Cd.pbe-dn-rrkjus_psl.0.3.1.UPF",
"Ce": "Ce.GGA-PBE-paw-v1.0.UPF",
"Co": "Co_pbe_v1.2.uspp.F.UPF",
"Cs": "Cs_pbe_v1.uspp.F.UPF",
"Cu": "Cu_pbe_v1.2.uspp.F.UPF",
"Dy": "Dy.GGA-PBE-paw-v1.0.UPF",
"Er": "Er.GGA-PBE-paw-v1.0.UPF",
"Eu": "Eu.GGA-PBE-paw-v1.0.UPF",
"Fe": "Fe.pbe-spn-kjpaw_psl.0.2.1.UPF",
"Ga": "Ga.pbe-dn-kjpaw_psl.1.0.0.UPF",
"Gd": "Gd.GGA-PBE-paw-v1.0.UPF",
"H": "H.pbe-rrkjus_psl.1.0.0.UPF",
"He": "He_ONCV_PBE-1.0.upf",
"Hf": "Hf-sp.oncvpsp.upf",
"Hg": "Hg_ONCV_PBE-1.0.upf",
"Ho": "Ho.GGA-PBE-paw-v1.0.UPF",
"I": "I.pbe-n-kjpaw_psl.0.2.UPF",
"In": "In.pbe-dn-rrkjus_psl.0.2.2.UPF",
"Ir": "Ir_pbe_v1.2.uspp.F.UPF",
"K": "K.pbe-spn-kjpaw_psl.1.0.0.UPF",
"Kr": "Kr_ONCV_PBE-1.0.upf",
"La": "La.GGA-PBE-paw-v1.0.UPF",
"Lu": "Lu.GGA-PBE-paw-v1.0.UPF",
"Mg": "Mg.pbe-n-kjpaw_psl.0.3.0.UPF",
"Mo": "Mo_ONCV_PBE-1.0.upf",
"N": "N.pbe-n-radius_5.UPF",
"Nb": "Nb.pbe-spn-kjpaw_psl.0.3.0.UPF",
"Nd": "Nd.GGA-PBE-paw-v1.0.UPF",
"Ne": "Ne_ONCV_PBE-1.0.upf",
"O": "O.pbe-n-kjpaw_psl.0.1.UPF",
"Os": "Os.pbe-spfn-rrkjus_psl.1.0.0.UPF",
"P": "P.pbe-n-rrkjus_psl.1.0.0.UPF",
"Pb": "Pb_ONCV_PBE-1.0.upf",
"Pd": "Pd_ONCV_PBE-1.0.upf",
"Pm": "Pm.GGA-PBE-paw-v1.0.UPF",
"Po": "Po.pbe-dn-rrkjus_psl.1.0.0.UPF",
"Pr": "Pr.GGA-PBE-paw-v1.0.UPF",
"Rb": "Rb_ONCV_PBE-1.0.upf",
"Re": "Re_pbe_v1.2.uspp.F.UPF",
"Rh": "Rh_ONCV_PBE-1.0.upf",
"Rn": "Rn.pbe-dn-kjpaw_psl.1.0.0.UPF",
"Ru": "Ru_ONCV_PBE-1.0.upf",
"Sb": "Sb_ONCV_PBE-1.0.upf",
"Sc": "Sc_ONCV_PBE-1.0.upf",
"Se": "Se_pbe_v1.uspp.F.UPF",
"Si": "Si.pbe-n-rrkjus_psl.1.0.0.UPF",
"Sm": "Sm.GGA-PBE-paw-v1.0.UPF",
"Sn": "Sn_pbe_v1.uspp.F.UPF",
"Sr": "Sr_pbe_v1.uspp.F.UPF",
"Ta": "Ta_pbe_v1.uspp.F.UPF",
"Tb": "Tb.GGA-PBE-paw-v1.0.UPF",
"Tc": "Tc_ONCV_PBE-1.0.upf",
"Te": "Te_pbe_v1.uspp.F.UPF",
"Tl": "Tl_pbe_v1.2.uspp.F.UPF",
"Tm": "Tm.GGA-PBE-paw-v1.0.UPF",
"W": "W_pbe_v1.2.uspp.F.UPF",
"Xe": "Xe_ONCV_PBE-1.1.upf",
"Y": "Y_pbe_v1.uspp.F.UPF",
"Yb": "Yb.GGA-PBE-paw-v1.0.UPF",
"Zn": "Zn_pbe_v1.uspp.F.UPF",
"Zr": "Zr_pbe_v1.uspp.F.UPF",
"B": "b_pbe_v1.4.uspp.F.UPF",
"Be": "be_pbe_v1.4.uspp.F.UPF",
"Br": "br_pbe_v1.4.uspp.F.UPF",
"Cl": "cl_pbe_v1.4.uspp.F.UPF",
"Cr": "cr_pbe_v1.5.uspp.F.UPF",
"F": "f_pbe_v1.4.uspp.F.UPF",
"Ge": "ge_pbe_v1.4.uspp.F.UPF",
"Li": "li_pbe_v1.4.uspp.F.UPF",
"Mn": "mn_pbe_v1.5.uspp.F.UPF",
"Na": "na_pbe_v1.5.uspp.F.UPF",
"Ni": "ni_pbe_v1.4.uspp.F.UPF",
"Pt": "pt_pbe_v1.4.uspp.F.UPF",
"S": "s_pbe_v1.4.uspp.F.UPF",
"Ti": "ti_pbe_v1.4.uspp.F.UPF",
"V": "v_pbe_v1.4.uspp.F.UPF"
}
ecutwfc_dict = {
"Ag": 50.0,
"Al": 30.0,
"Ar": 60.0,
"As": 35.0,
"Au": 45.0,
"B": 35.0,
"Ba": 30.0,
"Be": 40.0,
"Bi": 45.0,
"Br": 30.0,
"C": 45.0,
"Ca": 30.0,
"Cd": 60.0,
"Ce": 40.0,
"Cl": 40.0,
"Co": 45.0,
"Cr": 40.0,
"Cs": 30.0,
"Cu": 55.0,
"Dy": 40.0,
"Er": 40.0,
"Eu": 40.0,
"F": 45.0,
"Fe": 90.0,
"Ga": 70.0,
"Gd": 40.0,
"Ge": 40.0,
"H": 60.0,
"He": 50.0,
"Hf": 50.0,
"Hg": 50.0,
"Ho": 40.0,
"I": 35.0,
"In": 50.0,
"Ir": 55.0,
"K": 60.0,
"Kr": 45.0,
"La": 40.0,
"Li": 40.0,
"Lu": 45.0,
"Mg": 30.0,
"Mn": 65.0,
"Mo": 35.0,
"N": 60.0,
"Na": 40.0,
"Nb": 40.0,
"Nd": 40.0,
"Ne": 50.0,
"Ni": 45.0,
"O": 50.0,
"Os": 60.0,
"P": 30.0,
"Pb": 35.0,
"Pd": 45.0,
"Pm": 40.0,
"Po": 75.0,
"Pr": 40.0,
"Pt": 35.0,
"Rb": 30.0,
"Re": 30.0,
"Rh": 35.0,
"Rn": 120.0,
"Ru": 35.0,
"S": 35.0,
"Sb": 60.0,
"Sc": 40.0,
"Se": 30.0,
"Si": 30.0,
"Sm": 40.0,
"Sn": 60.0,
"Sr": 30.0,
"Ta": 45.0,
"Tb": 40.0,
"Tc": 30.0,
"Te": 30.0,
"Ti": 35.0,
"Tl": 50.0,
"Tm": 40.0,
"V": 35.0,
"W": 30.0,
"Xe": 60.0,
"Y": 35.0,
"Yb": 40.0,
"Zn": 40.0,
"Zr": 30.0
}
ecutrho_dict = {
"Ag": 200.0,
"Al": 240.0,
"Ar": 240.0,
"As": 280.0,
"Au": 180.0,
"B": 280.0,
"Ba": 120.0,
"Be": 320.0,
"Bi": 360.0,
"Br": 240.0,
"C": 360.0,
"Ca": 240.0,
"Cd": 480.0,
"Ce": 320.0,
"Cl": 320.0,
"Co": 360.0,
"Cr": 320.0,
"Cs": 240.0,
"Cu": 440.0,
"Dy": 320.0,
"Er": 320.0,
"Eu": 320.0,
"F": 360.0,
"Fe": 1080.0,
"Ga": 560.0,
"Gd": 320.0,
"Ge": 320.0,
"H": 480.0,
"He": 200.0,
"Hf": 200.0,
"Hg": 200.0,
"Ho": 320.0,
"I": 280.0,
"In": 400.0,
"Ir": 440.0,
"K": 480.0,
"Kr": 180.0,
"La": 320.0,
"Li": 320.0,
"Lu": 360.0,
"Mg": 240.0,
"Mn": 780.0,
"Mo": 140.0,
"N": 480.0,
"Na": 320.0,
"Nb": 320.0,
"Nd": 320.0,
"Ne": 200.0,
"Ni": 360.0,
"O": 400.0,
"Os": 480.0,
"P": 240.0,
"Pb": 140.0,
"Pd": 180.0,
"Pm": 320.0,
"Po": 600.0,
"Pr": 320.0,
"Pt": 280.0,
"Rb": 120.0,
"Re": 240.0,
"Rh": 140.0,
"Rn": 960.0,
"Ru": 140.0,
"S": 280.0,
"Sb": 240.0,
"Sc": 160.0,
"Se": 240.0,
"Si": 240.0,
"Sm": 320.0,
"Sn": 480.0,
"Sr": 240.0,
"Ta": 360.0,
"Tb": 320.0,
"Tc": 120.0,
"Te": 240.0,
"Ti": 280.0,
"Tl": 400.0,
"Tm": 320.0,
"V": 280.0,
"W": 240.0,
"Xe": 240.0,
"Y": 280.0,
"Yb": 320.0,
"Zn": 320.0,
"Zr": 240.0
}
valence_dict = {
"Ag": 19,
"Al": 3,
"Ar": 8,
"As": 5,
"Au": 19,
"Ba": 10,
"Bi": 15,
"C": 4,
"Ca": 10,
"Cd": 1,
"Ce": 12,
"Co": 17,
"Cs": 9,
"Cu": 19,
"Dy": 20,
"Er": 22,
"Eu": 17,
"Fe": 1,
"Ga": 1,
"Gd": 18,
"H": 1,
"He": 2,
"Hf": 12,
"Hg": 20,
"Ho": 21,
"I": 7,
"In": 1,
"Ir": 15,
"K": 9,
"Kr": 8,
"La": 11,
"Lu": 25,
"Mg": 2,
"Mo": 14,
"N": 5,
"Nb": 1,
"Nd": 14,
"Ne": 8,
"O": 6,
"Os": 3,
"P": 5,
"Pb": 14,
"Pd": 18,
"Pm": 15,
"Po": 16,
"Pr": 13,
"Rb": 9,
"Re": 15,
"Rh": 17,
"Rn": 1,
"Ru": 16,
"Sb": 15,
"Sc": 11,
"Se": 6,
"Si": 4,
"Sm": 16,
"Sn": 14,
"Sr": 10,
"Ta": 13,
"Tb": 19,
"Tc": 15,
"Te": 6,
"Tl": 13,
"Tm": 23,
"W": 14,
"Xe": 18,
"Y": 11,
"Yb": 24,
"Zn": 20,
"Zr": 12,
"B": 3,
"Be": 4,
"Br": 7,
"Cl": 7,
"Cr": 14,
"F": 7,
"Ge": 14,
"Li": 3,
"Mn": 15,
"Na": 9,
"Ni": 18,
"Pt": 16,
"S": 6,
"Ti": 12,
"V": 13
}
atomwfc_dict = {
"Ag": ((), ()),
"Al": ((0, 1), ("3S", "3P")),
"Ar": ((), ()),
"As": ((0, 1), ("4S", "4P")),
"Au": ((), ()),
"Ba": ((), ()),
"Bi": ((5, 1, 3), ("5D", "6S", "6P")),
"C": ((0, 1), ("2S", "2P")),
"Ca": ((1, 3, 1, 5), ("3S", "3P", "4S", "3D")),
"Cd": ((0, 1, 2), ("5S", "5P", "4D")),
"Ce": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Co": ((1, 3, 5, 1, 3), ("3S", "3P", "3D", "4S", "4P")),
"Cs": ((1, 3, 5, 1, 3), ("5S", "5P", "5D", "6S", "6P")),
"Cu": ((1, 3, 5, 1, 3), ("3S", "3P", "3D", "4S", "4P")),
"Dy": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Er": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Eu": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Fe": ((0, 0, 1, 1, 2), ("3S", "4S", "3P", "4P", "3D")),
"Ga": ((0, 1, 2), ("4S", "4P", "3D")),
"Gd": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"H": (0, "1S"),
"He": ((), ()),
"Hf": ((), ()),
"Hg": ((), ()),
"Ho": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"I": ((0, 1), ("5S", "5P")),
"In": ((0, 1, 2), ("5S", "5P", "4D")),
"Ir": ((3, 5, 1, 3), ("5P", "5D", "6S", "6P")),
"K": ((0, 0, 1, 1), ("3S", "4S", "3P", "4P")),
"Kr": ((), ()),
"La": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Lu": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Mg": ((0, 1), ("3S", "3P")),
"Mo": ((), ()),
"N": ((0, 1), ("2S", "2P")),
"Nb": ((0, 0, 1, 2), ("4S", "5S", "4P", "4D")),
"Nd": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Ne": ((), ()),
"O": ((0, 1), ("2S", "2P")),
"Os": ((0, 0, 1, 1, 2, 3), ("5S", "6S", "5P", "6P", "5D", "4F")),
"P": ((0, 1), ("3S", "3P")),
"Pb": ((), ()),
"Pd": ((), ()),
"Pm": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Po": ((0, 1, 2), ("6S", "6P", "5D")),
"Pr": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Rb": ((), ()),
"Re": ((1, 3, 5, 1, 3), ("5S", "5P", "5D", "6S", "6P")),
"Rh": ((), ()),
"Rn": ((0, 1, 2), ("6S", "6P", "5D")),
"Ru": ((), ()),
"Sb": ((), ()),
"Sc": ((), ()),
"Se": ((1, 3), ("4S", "4P")),
"Si": ((0, 1), ("3S", "3P")),
"Sm": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Sn": ((5, 1, 3), ("4D", "5S", "5P")),
"Sr": ((1, 3, 5, 1, 3), ("4S", "4P", "4D", "5S", "5P")),
"Ta": ((1, 3, 5, 1, 3), ("5S", "5P", "5D", "6S", "6P")),
"Tb": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Tc": ((), ()),
"Te": ((1, 3), ("5S", "5P")),
"Tl": ((5, 1, 3), ("5D", "6S", "6P")),
"Tm": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"W": ((1, 3, 5, 1, 3), ("5S", "5P", "5D", "6S", "6P")),
"Xe": ((), ()),
"Y": ((1, 3, 5, 1, 3), ("4S", "4P", "4D", "5S", "5P")),
"Yb": ((1, 1, 3, 3, 5, 5, 7, 7), ("5S", "6S", "5P", "6P", "5D", "6D", "4F", "5F")),
"Zn": ((1, 3, 5, 1, 3), ("3S", "3P", "3D", "4S", "4P")),
"Zr": ((1, 3, 5, 1, 3), ("4S", "4P", "4D", "5S", "5P")),
"B": ((1, 3), ("2S", "2P")),
"Be": ((1, 1, 3), ("1S", "2S", "2P")),
"Br": ((1, 3), ("4S", "4P")),
"Cl": ((1, 3), ("3S", "3P")),
"Cr": ((1, 3, 1, 5), ("3S", "3P", "4S", "3D")),
"F": ((1, 3), ("2S", "2P")),
"Ge": ((5, 1, 3), ("3D", "4S", "4P")),
"Li": ((1, 1, 3), ("1S", "2S", "2P")),
"Mn": ((1, 3, 1, 5, 3), ("3S", "3P", "4S", "3D", "4P")),
"Na": ((1, 3, 1), ("2S", "2P", "3S")),
"Ni": ((1, 3, 5, 1, 3), ("3S", "3P", "3D", "4S", "4P")),
"Pt": ((3, 5, 1, 3), ("5P", "5D", "6S", "6P")),
"S": ((1, 3), ("3S", "3P")),
"Ti": ((1, 3, 1, 5), ("3S", "3P", "4S", "3D")),
"V": ((1, 3, 1, 5), ("3S", "3P", "4S", "3D"))
}
psen_dict = {
"Ag": -2.87458497570e+02,
"Al": -3.92485924200e+01,
"Ar": -4.23888901800e+01,
"As": -1.78986981500e+01,
"Au": -2.74500089190e+02,
"B": -5.92124151000e+00,
"Ba": -5.13112242500e+01,
"Be": -2.79694165200e+01,
"Bi": -1.85030674010e+02,
"Br": -4.67488004500e+01,
"C": -1.78024970700e+01,
"Ca": -7.47727607100e+01,
"Cd": -1.22183071940e+02,
"Ce": -4.81677998310e+02,
"Cl": -3.31797287900e+01,
"Co": -2.98022482630e+02,
"Cr": -1.74895527070e+02,
"Cs": -6.30187768000e+01,
"Cu": -4.03508309890e+02,
"Dy": -7.76876713810e+02,
"Er": -8.85685358530e+02,
"F": -4.83467469900e+01,
"Fe": -3.28739479760e+02,
"Ga": -2.77734401910e+02,
"Gd": -6.83319769990e+02,
"Ge": -2.13355823810e+02,
"H": -9.31863260000e-01,
"He": -5.58120348000e+00,
"Hf": -1.12333451900e+02,
"Hg": -3.10268913870e+02,
"Ho": -8.29298947440e+02,
"I": -3.78823193720e+02,
"In": -1.44675700230e+02,
"Ir": -1.81189080220e+02,
"K": -1.12951344940e+02,
"Kr": -3.71776222000e+01,
"La": -4.57885292570e+02,
"Li": -1.43471665500e+01,
"Lu": -1.07985414802e+03,
"Mg": -3.34977475200e+01,
"Mn": -2.10636289760e+02,
"Mo": -1.36441981150e+02,
"N": -1.96183421200e+01,
"Na": -9.52648947100e+01,
"Nb": -3.33620624290e+02,
"Nd": -5.36994239450e+02,
"Ne": -6.13601036800e+01,
"Ni": -3.42908667660e+02,
"O": -4.11929764100e+01,
"Os": -8.85018911080e+02,
"P": -1.36933580400e+01,
"Pb": -1.12671379520e+02,
"Pd": -2.53104481200e+02,
"Pm": -5.68866448330e+02,
"Po": -1.95399311700e+02,
"Pr": -5.07987931260e+02,
"Pt": -2.10277583880e+02,
"Rb": -4.88737685900e+01,
"Re": -1.89873667920e+02,
"Rh": -2.16669801870e+02,
"Rn": -1.02708446964e+03,
"Ru": -1.88069238110e+02,
"S": -2.38341781100e+01,
"Sb": -1.43593488140e+02,
"Sc": -9.15689769100e+01,
"Se": -4.33824584500e+01,
"Si": -1.10591471900e+01,
"Sm": -6.03784071880e+02,
"Sn": -1.62997309110e+02,
"Sr": -7.00151316400e+01,
"Ta": -1.41223234700e+02,
"Tb": -7.28269334970e+02,
"Tc": -1.60575133670e+02,
"Te": -2.63057042900e+01,
"Ti": -1.18801564050e+02,
"Tl": -1.44823534890e+02,
"V": -1.44527758160e+02,
"W": -1.58354378450e+02,
"Xe": -2.31787053180e+02,
"Y": -8.71802309400e+01,
"Yb": -1.01093451642e+03,
"Zn": -4.61462677840e+02,
"Zr": -9.86560719800e+01
}