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pslibrary.py
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import numpy
pseudo_dict = {
"Ac": "Ac.pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Ag": "Ag.pbe-n-rrkjus_psl.1.0.0.UPF",
"Al": "Al.pbe-n-rrkjus_psl.0.1.UPF",
"Ar": "Ar.pbe-n-rrkjus_psl.1.0.0.UPF",
"As": "As.pbe-n-rrkjus_psl.0.2.UPF",
"At": "At.pbe-dn-rrkjus_psl.1.0.0.UPF",
"Au": "Au.pbe-dn-rrkjus_psl.0.1.UPF",
"B": "B.pbe-n-rrkjus_psl.0.1.UPF",
"Ba": "Ba.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Be": "Be.pbe-n-rrkjus_psl.0.2.UPF",
"Bi": "Bi.pbe-dn-rrkjus_psl.1.0.0.UPF",
"Br": "Br.pbe-n-rrkjus_psl.0.2.UPF",
"C": "C.pbe-n-rrkjus_psl.0.1.UPF",
"Ca": "Ca.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Cd": "Cd.pbe-dn-rrkjus_psl.0.2.UPF",
"Ce": "Ce.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Cl": "Cl.pbe-n-rrkjus_psl.0.1.UPF",
"Co": "Co.pbe-spn-rrkjus_psl.0.3.1.UPF",
"Cr": "Cr.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Cs": "Cs.pbe-spn-rrkjus_psl.0.2.3.UPF",
"Cu": "Cu.pbe-dn-rrkjus_psl.0.2.UPF",
"Dy": "Dy.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Er": "Er.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Eu": "Eu.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"F": "F.pbe-n-rrkjus_psl.0.1.UPF",
"Fe": "Fe.pbe-spn-rrkjus_psl.0.2.1.UPF",
"Fr": "Fr.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Ga": "Ga.pbe-dn-rrkjus_psl.0.2.UPF",
"Gd": "Gd.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Ge": "Ge.pbe-dn-rrkjus_psl.0.2.2.UPF",
"H": "H.pbe-rrkjus_psl.0.1.UPF",
"He": "He.pbe-rrkjus_psl.1.0.0.UPF",
"Hf": "Hf.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Hg": "Hg.pbe-dn-rrkjus_psl.0.2.2.UPF",
"Ho": "Ho.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"I": "I.pbe-n-rrkjus_psl.0.2.UPF",
"In": "In.pbe-dn-rrkjus_psl.0.2.2.UPF",
"Ir": "Ir.pbe-n-rrkjus_psl.0.2.3.UPF",
"K": "K.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Kr": "Kr.pbe-dn-rrkjus_psl.1.0.0.UPF",
"La": "La.pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Li": "Li.pbe-s-rrkjus_psl.0.2.1.UPF",
"Lu": "Lu.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Mg": "Mg.pbe-n-rrkjus_psl.0.3.0.UPF",
"Mn": "Mn.pbe-spn-rrkjus_psl.0.3.1.UPF",
"Mo": "Mo.pbe-spn-rrkjus_psl.0.2.UPF",
"N": "N.pbe-n-rrkjus_psl.0.1.UPF",
"Na": "Na.pbe-spn-rrkjus_psl.0.2.UPF",
"Nb": "Nb.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Nd": "Nd.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Ne": "Ne.pbe-n-rrkjus_psl.1.0.0.UPF",
"Ni": "Ni.pbe-n-rrkjus_psl.0.1.UPF",
"Np": "Np.pbe-spfn-rrkjus_psl.1.0.0.UPF",
"O": "O.pbe-n-rrkjus_psl.0.1.UPF",
"Os": "Os.pbe-spn-rrkjus_psl.1.0.0.UPF",
"P": "P.pbe-n-rrkjus_psl.0.1.UPF",
"Pa": "Pa.pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Pb": "Pb.pbe-dn-rrkjus_psl.0.2.2.UPF",
"Pd": "Pd.pbe-n-rrkjus_psl.0.2.2.UPF",
"Pm": "Pm.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Po": "Po.pbe-dn-rrkjus_psl.1.0.0.UPF",
"Pr": "Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Pt": "Pt.pbe-n-rrkjus_psl.0.1.UPF",
"Pu": "Pu.pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Ra": "Ra.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Rb": "Rb.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Re": "Re.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Rh": "Rh.pbe-spn-rrkjus_psl.0.2.3.UPF",
"Rn": "Rn.pbe-dn-rrkjus_psl.1.0.0.UPF",
"Ru": "Ru.pbe-spn-rrkjus_psl.1.0.0.UPF",
"S": "S.pbe-n-rrkjus_psl.0.1.UPF",
"Sb": "Sb.pbe-n-rrkjus_psl.1.0.0.UPF",
"Sc": "Sc.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Se": "Se.pbe-n-rrkjus_psl.0.2.UPF",
"Si": "Si.pbe-n-rrkjus_psl.0.1.UPF",
"Sm": "Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Sn": "Sn.pbe-dn-rrkjus_psl.0.2.UPF",
"Sr": "Sr.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Ta": "Ta.pbe-spn-rrkjus_psl.0.2.UPF",
"Tb": "Tb.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Tc": "Tc.pbe-spn-rrkjus_psl.0.3.0.UPF",
"Te": "Te.pbe-dn-rrkjus_psl.0.2.2.UPF",
"Th": "Th.pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Ti": "Ti.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Tl": "Tl.pbe-dn-rrkjus_psl.1.0.0.UPF",
"Tm": "Tm.pbe-spdn-rrkjus_psl.1.0.0.UPF",
"U": "U.pbe-spfn-rrkjus_psl.1.0.0.UPF",
"V": "V.pbe-spnl-rrkjus_psl.1.0.0.UPF",
"W": "W.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Xe": "Xe.pbe-dn-rrkjus_psl.1.0.0.UPF",
"Y": "Y.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Yb": "Yb.pbe-spn-rrkjus_psl.1.0.0.UPF",
"Zn": "Zn.pbe-dnl-rrkjus_psl.1.0.0.UPF",
"Zr": "Zr.pbe-spn-rrkjus_psl.1.0.0.UPF"
}
ecutwfc_dict = {
"Ac": 48.0,
"Ag": 45.0,
"Al": 36.0,
"Ar": 48.0,
"As": 20.0,
"At": 50.0,
"Au": 26.0,
"B": 48.0,
"Ba": 37.0,
"Be": 30.0,
"Bi": 45.0,
"Br": 25.0,
"C": 37.0,
"Ca": 45.0,
"Cd": 31.0,
"Ce": 37.0,
"Cl": 36.0,
"Co": 60.0,
"Cr": 48.0,
"Cs": 30.0,
"Cu": 33.0,
"Dy": 36.0,
"Er": 37.0,
"Eu": 35.0,
"F": 48.0,
"Fe": 64.0,
"Fr": 63.0,
"Ga": 33.0,
"Gd": 35.0,
"Ge": 38.0,
"H": 46.0,
"He": 46.0,
"Hf": 46.0,
"Hg": 29.0,
"Ho": 36.0,
"I": 28.0,
"In": 48.0,
"Ir": 27.0,
"K": 41.0,
"Kr": 54.0,
"La": 75.0,
"Li": 78.0,
"Lu": 42.0,
"Mg": 13.0,
"Mn": 46.0,
"Mo": 48.0,
"N": 39.0,
"Na": 41.0,
"Nb": 47.0,
"Nd": 38.0,
"Ne": 54.0,
"Ni": 41.0,
"Np": 111.0,
"O": 47.0,
"Os": 54.0,
"P": 17.0,
"Pa": 91.0,
"Pb": 40.0,
"Pd": 32.0,
"Pm": 34.0,
"Po": 47.0,
"Pr": 41.0,
"Pt": 39.0,
"Pu": 45.0,
"Ra": 78.0,
"Rb": 35.0,
"Re": 51.0,
"Rh": 41.0,
"Rn": 49.0,
"Ru": 52.0,
"S": 17.0,
"Sb": 27.0,
"Sc": 50.0,
"Se": 21.0,
"Si": 38.0,
"Sm": 34.0,
"Sn": 25.0,
"Sr": 39.0,
"Ta": 47.0,
"Tb": 35.0,
"Tc": 62.0,
"Te": 34.0,
"Th": 103.0,
"Ti": 52.0,
"Tl": 45.0,
"Tm": 38.0,
"U": 93.0,
"V": 48.0,
"W": 50.0,
"Xe": 45.0,
"Y": 38.0,
"Yb": 39.0,
"Zn": 44.0,
"Zr": 46.0
}
ecutrho_dict = {
"Ac": 328.0,
"Ag": 181.0,
"Al": 145.0,
"Ar": 225.0,
"As": 103.0,
"At": 471.0,
"Au": 909.0,
"B": 216.0,
"Ba": 176.0,
"Be": 197.0,
"Bi": 455.0,
"Br": 108.0,
"C": 318.0,
"Ca": 274.0,
"Cd": 156.0,
"Ce": 179.0,
"Cl": 146.0,
"Co": 445.0,
"Cr": 457.0,
"Cs": 240.0,
"Cu": 150.0,
"Dy": 265.0,
"Er": 265.0,
"Eu": 259.0,
"F": 316.0,
"Fe": 782.0,
"Fr": 506.0,
"Ga": 180.0,
"Gd": 227.0,
"Ge": 237.0,
"H": 221.0,
"He": 203.0,
"Hf": 264.0,
"Hg": 119.0,
"Ho": 268.0,
"I": 113.0,
"In": 190.0,
"Ir": 361.0,
"K": 277.0,
"Kr": 252.0,
"La": 537.0,
"Li": 355.0,
"Lu": 333.0,
"Mg": 87.0,
"Mn": 244.0,
"Mo": 407.0,
"N": 264.0,
"Na": 163.0,
"Nb": 266.0,
"Nd": 202.0,
"Ne": 264.0,
"Ni": 236.0,
"Np": 551.0,
"O": 323.0,
"Os": 268.0,
"P": 79.0,
"Pa": 446.0,
"Pb": 158.0,
"Pd": 133.0,
"Pm": 198.0,
"Po": 455.0,
"Pr": 309.0,
"Pt": 401.0,
"Pu": 351.0,
"Ra": 523.0,
"Rb": 259.0,
"Re": 274.0,
"Rh": 440.0,
"Rn": 213.0,
"Ru": 353.0,
"S": 77.0,
"Sb": 136.0,
"Sc": 402.0,
"Se": 95.0,
"Si": 151.0,
"Sm": 195.0,
"Sn": 126.0,
"Sr": 262.0,
"Ta": 387.0,
"Tb": 229.0,
"Tc": 832.0,
"Te": 148.0,
"Th": 413.0,
"Ti": 575.0,
"Tl": 210.0,
"Tm": 316.0,
"U": 683.0,
"V": 645.0,
"W": 475.0,
"Xe": 212.0,
"Y": 257.0,
"Yb": 283.0,
"Zn": 276.0,
"Zr": 267.0
}
valence_dict = {
"Ac": 11,
"Ag": 11,
"Al": 3,
"Ar": 8,
"As": 5,
"At": 17,
"Au": 11,
"B": 3,
"Ba": 10,
"Be": 2,
"Bi": 15,
"Br": 7,
"C": 4,
"Ca": 10,
"Cd": 12,
"Ce": 11,
"Cl": 7,
"Co": 17,
"Cr": 14,
"Cs": 9,
"Cu": 11,
"Dy": 11,
"Er": 11,
"Eu": 11,
"F": 7,
"Fe": 16,
"Fr": 19,
"Ga": 13,
"Gd": 11,
"Ge": 14,
"H": 1,
"He": 2,
"Hf": 12,
"Hg": 12,
"Ho": 11,
"I": 7,
"In": 13,
"Ir": 9,
"K": 9,
"Kr": 18,
"La": 11,
"Li": 3,
"Lu": 11,
"Mg": 2,
"Mn": 15,
"Mo": 14,
"N": 5,
"Na": 9,
"Nb": 13,
"Nd": 11,
"Ne": 8,
"Ni": 10,
"Np": 15,
"O": 6,
"Os": 16,
"P": 5,
"Pa": 13,
"Pb": 14,
"Pd": 10,
"Pm": 11,
"Po": 16,
"Pr": 11,
"Pt": 10,
"Pu": 16,
"Ra": 20,
"Rb": 9,
"Re": 15,
"Rh": 17,
"Rn": 18,
"Ru": 16,
"S": 6,
"Sb": 5,
"Sc": 11,
"Se": 6,
"Si": 4,
"Sm": 11,
"Sn": 14,
"Sr": 10,
"Ta": 13,
"Tb": 11,
"Tc": 15,
"Te": 16,
"Th": 12,
"Ti": 12,
"Tl": 13,
"Tm": 11,
"U": 14,
"V": 13,
"W": 14,
"Xe": 18,
"Y": 11,
"Yb": 10,
"Zn": 12,
"Zr": 12
}
atomwfc_dict = {
"Ac": numpy.array([["6S", 1], ["7S", 1], ["6P", 3], ["7P", 3], ["6D", 5]]),
"Ag": numpy.array([["5S", 1], ["5P", 3], ["4D", 5]]),
"Al": numpy.array([["3S", 1], ["3P", 3]]),
"Ar": numpy.array([["3S", 1], ["3P", 3]]),
"As": numpy.array([["4S", 1], ["4P", 3]]),
"At": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"Au": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"B": numpy.array([["2S", 1], ["2P", 3]]),
"Ba": numpy.array([["5S", 1], ["6S", 1], ["5P", 3]]),
"Be": numpy.array([["2S", 1], ["2P", 3]]),
"Bi": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"Br": numpy.array([["4S", 1], ["4P", 3]]),
"C": numpy.array([["2S", 1], ["2P", 3]]),
"Ca": numpy.array([["3S", 1], ["4S", 1], ["3P", 3], ["4P", 3]]),
"Cd": numpy.array([["5S", 1], ["5P", 3], ["4D", 5]]),
"Ce": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Cl": numpy.array([["3S", 1], ["3P", 3]]),
"Co": numpy.array([["3S", 1], ["4S", 1], ["3P", 3], ["3D", 5]]),
"Cr": numpy.array([["3S", 1], ["4S", 1], ["3P", 3], ["3D", 5]]),
"Cs": numpy.array([["5S", 1], ["6S", 1], ["5P", 3]]),
"Cu": numpy.array([["4S", 1], ["4P", 3], ["3D", 5]]),
"Dy": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Er": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Eu": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"F": numpy.array([["2S", 1], ["2P", 3]]),
"Fe": numpy.array([["3S", 1], ["4S", 1], ["3P", 3], ["4P", 3], ["3D", 5]]),
"Fr": numpy.array([["6S", 1], ["7S", 1], ["6P", 3], ["5D", 5]]),
"Ga": numpy.array([["4S", 1], ["4P", 3], ["3D", 5]]),
"Gd": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Ge": numpy.array([["4S", 1], ["4P", 3], ["3D", 5]]),
"H": numpy.array([["1S", 1]]),
"He": numpy.array([["1S", 1]]),
"Hf": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["5D", 5]]),
"Hg": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"Ho": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"I": numpy.array([["5S", 1], ["5P", 3]]),
"In": numpy.array([["5S", 1], ["5P", 3], ["4D", 5]]),
"Ir": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"K": numpy.array([["3S", 1], ["4S", 1], ["3P", 3], ["4P", 3]]),
"Kr": numpy.array([["4S", 1], ["4P", 3], ["3D", 5]]),
"La": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5], ["4F", 7]]),
"Li": numpy.array([["1S", 1], ["2S", 1]]),
"Lu": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Mg": numpy.array([["3S", 1], ["3P", 3]]),
"Mn": numpy.array([["3S", 1], ["4S", 1], ["3P", 3], ["3D", 5]]),
"Mo": numpy.array([["4S", 1], ["5S", 1], ["4P", 3], ["5P", 3], ["4D", 5]]),
"N": numpy.array([["2S", 1], ["2P", 3]]),
"Na": numpy.array([["2S", 1], ["3S", 1], ["2P", 3], ["3P", 3]]),
"Nb": numpy.array([["4S", 1], ["5S", 1], ["4P", 3], ["5P", 3], ["4D", 5]]),
"Nd": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Ne": numpy.array([["2S", 1], ["2P", 3]]),
"Ni": numpy.array([["4S", 1], ["4P", 3], ["3D", 5]]),
"Np": numpy.array([["6S", 1], ["7S", 1], ["6P", 3], ["6D", 5], ["5F", 7]]),
"O": numpy.array([["2S", 1], ["2P", 3]]),
"Os": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["5D", 5]]),
"P": numpy.array([["3S", 1], ["3P", 3]]),
"Pa": numpy.array([["6S", 1], ["7S", 1], ["6P", 3], ["6D", 5], ["5F", 7]]),
"Pb": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"Pd": numpy.array([["5S", 1], ["5P", 3], ["4D", 5]]),
"Pm": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Po": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"Pr": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Pt": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"Pu": numpy.array([["6S", 1], ["7S", 1], ["6P", 3], ["6D", 5], ["5F", 7]]),
"Ra": numpy.array([["6S", 1], ["7S", 1], ["6P", 3], ["5D", 5]]),
"Rb": numpy.array([["4S", 1], ["5S", 1], ["4P", 3], ["5P", 3]]),
"Re": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["5D", 5]]),
"Rh": numpy.array([["4S", 1], ["5S", 1], ["4P", 3], ["5P", 3], ["4D", 5]]),
"Rn": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"Ru": numpy.array([["4S", 1], ["5S", 1], ["4P", 3], ["4D", 5]]),
"S": numpy.array([["3S", 1], ["3P", 3]]),
"Sb": numpy.array([["5S", 1], ["5P", 3]]),
"Sc": numpy.array([["3S", 1], ["4S", 1], ["3P", 3], ["3D", 5]]),
"Se": numpy.array([["4S", 1], ["4P", 3]]),
"Si": numpy.array([["3S", 1], ["3P", 3]]),
"Sm": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Sn": numpy.array([["5S", 1], ["5P", 3], ["4D", 5]]),
"Sr": numpy.array([["4S", 1], ["5S", 1], ["4P", 3], ["5P", 3]]),
"Ta": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Tb": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Tc": numpy.array([["4S", 1], ["5S", 1], ["4P", 3], ["5P", 3], ["4D", 5]]),
"Te": numpy.array([["5S", 1], ["5P", 3], ["4D", 5]]),
"Th": numpy.array([["6S", 1], ["7S", 1], ["6P", 3], ["6D", 5], ["5F", 7]]),
"Ti": numpy.array([["3S", 1], ["4S", 1], ["3P", 3], ["3D", 5]]),
"Tl": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"Tm": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"U": numpy.array([["6S", 1], ["7S", 1], ["6P", 3], ["6D", 5], ["5F", 7]]),
"V": numpy.array([["3S", 1], ["4S", 1], ["3P", 3], ["3D", 5]]),
"W": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Xe": numpy.array([["5S", 1], ["5P", 3], ["4D", 5]]),
"Y": numpy.array([["4S", 1], ["5S", 1], ["4P", 3], ["5P", 3], ["4D", 5]]),
"Yb": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["6P", 3], ["5D", 5]]),
"Zn": numpy.array([["4S", 1], ["4P", 3], ["3D", 5]]),
"Zr": numpy.array([["4S", 1], ["5S", 1], ["4P", 3], ["5P", 3], ["4D", 5]])
}
psen_dict = {
"Ac": -9.37407640800e+01,
"Ag": -8.40817940200e+01,
"Al": -5.21990135000e+00,
"Ar": -4.31314191200e+01,
"As": -1.78981976300e+01,
"At": -2.20357228920e+02,
"Au": -8.51688880500e+01,
"B": -5.81379974000e+00,
"Ba": -6.25893335900e+01,
"Be": -2.26997529000e+00,
"Bi": -1.54936285780e+02,
"Br": -3.37695477900e+01,
"C": -1.13119748200e+01,
"Ca": -7.49140824900e+01,
"Cd": -1.16827249740e+02,
"Ce": -1.26640727820e+02,
"Cl": -3.45172024400e+01,
"Co": -2.91099278750e+02,
"Cr": -1.74392795640e+02,
"Cu": -1.17148467640e+02,
"Dy": -1.24634022130e+02,
"Er": -1.22841427760e+02,
"Eu": -1.23581941720e+02,
"F": -4.92944940200e+01,
"Fe": -2.53837149650e+02,
"Fr": -2.84483981270e+02,
"Ga": -1.72580703130e+02,
"Gd": -1.23784180100e+02,
"Ge": -2.11110250520e+02,
"H": -9.31781210000e-01,
"He": -5.75068890000e+00,
"Hf": -1.24370465280e+02,
"Hg": -1.06275525390e+02,
"Ho": -1.22373632670e+02,
"I": -5.88279169700e+01,
"In": -1.44675602580e+02,
"Ir": -6.14449998200e+01,
"K": -5.87132036700e+01,
"Kr": -3.42821144210e+02,
"La": -1.25316377670e+02,
"Li": -1.47244381400e+01,
"Lu": -1.24708224560e+02,
"Mg": -2.32745946000e+00,
"Mn": -2.13271043220e+02,
"Mo": -1.46979796590e+02,
"N": -1.96190993500e+01,
"Na": -9.21859679400e+01,
"Nb": -1.17385335090e+02,
"Nd": -1.25153999150e+02,
"Ne": -6.99007359200e+01,
"Ni": -1.00201571250e+02,
"Np": -2.04716383260e+02,
"O": -3.32066649000e+01,
"Os": -1.98668898620e+02,
"P": -1.51647862800e+01,
"Pa": -1.14793811300e+02,
"Pb": -1.46627668400e+02,
"Pd": -7.84777686000e+01,
"Pm": -1.25550497550e+02,
"Po": -1.95388451910e+02,
"Pr": -8.40940745800e+01,
"Pt": -7.22671199700e+01,
"Pu": -1.63557559670e+02,
"Ra": -3.15536013120e+02,
"Rb": -5.91270549700e+01,
"Re": -1.77264265720e+02,
"Rh": -2.32709435520e+02,
"Rn": -2.37419043680e+02,
"Ru": -1.96513393290e+02,
"S": -2.25578742300e+01,
"Sb": -1.96256771200e+01,
"Sc": -9.75730792100e+01,
"Se": -2.74714561300e+01,
"Si": -1.10573775700e+01,
"Sm": -1.25928165630e+02,
"Sn": -1.48720541990e+02,
"Sr": -7.00672433000e+01,
"Ta": -1.52548382960e+02,
"Tb": -1.24147531950e+02,
"Tc": -1.79570929440e+02,
"Te": -2.14917232170e+02,
"Th": -1.55389683780e+02,
"Ti": -1.19293928420e+02,
"Tl": -1.16696457060e+02,
"Tm": -1.23487328960e+02,
"U": -1.28820990520e+02,
"V": -1.45000178730e+02,
"W": -1.57147131880e+02,
"Xe": -2.82239895140e+02,
"Y": -8.31798527300e+01,
"Yb": -1.13761514660e+02,
"Zn": -1.48256520750e+02,
"Zr": -9.89062225400e+01
}
band_dict = {
"Ac": 11,
"Ag": 6,
"Al": 4,
"Ar": 4,
"As": 4,
"At": 17,
"Au": 6,
"B": 4,
"Ba": 8,
"Be": 4,
"Bi": 15,
"Br": 4,
"C": 4,
"Ca": 8,
"Cd": 12,
"Ce": 11,
"Cl": 4,
"Co": 17,
"Cr": 14,
"Cs": 8,
"Cu": 11,
"Dy": 11,
"Er": 11,
"Eu": 11,
"F": 4,
"Fe": 16,
"Fr": 19,
"Ga": 13,
"Gd": 11,
"Ge": 14,
"H": 4,
"He": 1,
"Hf": 12,
"Hg": 12,
"Ho": 11,
"I": 4,
"In": 13,
"Ir": 9,
"K": 8,
"Kr": 9,
"La": 11,
"Li": 5,
"Lu": 11,
"Mg": 4,
"Mn": 10,
"Mo": 10,
"N": 4,
"Na": 9,
"Nb": 10,
"Nd": 11,
"Ne": 8,
"Ni": 6,
"Np": 15,
"O": 4,
"Os": 16,
"P": 4,
"Pa": 13,
"Pb": 14,
"Pd": 6,
"Pm": 11,
"Po": 16,
"Pr": 11,
"Pt": 10,
"Pu": 16,
"Ra": 20,
"Rb": 9,
"Re": 15,
"Rh": 17,
"Rn": 18,
"Ru": 16,
"S": 4,
"Sb": 5,
"Sc": 11,
"Se": 4,
"Si": 4,
"Sm": 11,
"Sn": 14,
"Sr": 10,
"Ta": 13,
"Tb": 11,
"Tc": 15,
"Te": 16,
"Th": 12,
"Ti": 12,
"Tl": 13,
"Tm": 11,
"U": 14,
"V": 13,
"W": 14,
"Xe": 18,
"Y": 11,
"Yb": 10,
"Zn": 12,
"Zr": 12
}