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pslibrary_rel.py
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import numpy
pseudo_dict = {
"B": "B.rel-pbe-n-rrkjus_psl.0.1.UPF",
"C": "C.rel-pbe-n-rrkjus_psl.0.1.UPF",
"F": "F.rel-pbe-n-rrkjus_psl.0.1.UPF",
"H": "H.rel-pbe-rrkjus_psl.0.1.UPF",
"I": "I.rel-pbe-n-rrkjus_psl.0.2.2.UPF",
"K": "K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"N": "N.rel-pbe-n-rrkjus_psl.0.1.UPF",
"O": "O.rel-pbe-n-rrkjus_psl.0.1.UPF",
"P": "P.rel-pbe-n-rrkjus_psl.0.1.UPF",
"S": "S.rel-pbe-n-rrkjus_psl.0.1.UPF",
"U": "U.rel-pbe-spfn-rrkjus_psl.1.0.0.UPF",
"V": "V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF",
"W": "W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Y": "Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Ac": "Ac.rel-pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Ag": "Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF",
"Al": "Al.rel-pbe-n-rrkjus_psl.0.2.2.UPF",
"Ar": "Ar.rel-pbe-n-rrkjus_psl.1.0.0.UPF",
"As": "As.rel-pbe-n-rrkjus_psl.0.2.UPF",
"At": "At.rel-pbe-dn-rrkjus_psl.1.0.0.UPF",
"Au": "Au.rel-pbe-dn-rrkjus_psl.0.1.UPF",
"Ba": "Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Be": "Be.rel-pbe-n-rrkjus_psl.0.2.UPF",
"Bi": "Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF",
"Br": "Br.rel-pbe-n-rrkjus_psl.0.2.UPF",
"Ca": "Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Cd": "Cd.rel-pbe-dn-rrkjus_psl.0.2.UPF",
"Ce": "Ce.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Cl": "Cl.rel-pbe-n-rrkjus_psl.0.1.UPF",
"Co": "Co.rel-pbe-spn-rrkjus_psl.0.3.1.UPF",
"Cr": "Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Cs": "Cs.rel-pbe-spn-rrkjus_psl.0.2.3.UPF",
"Cu": "Cu.rel-pbe-dn-rrkjus_psl.0.2.UPF",
"Dy": "Dy.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Er": "Er.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Eu": "Eu.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Fe": "Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF",
"Fr": "Fr.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Ga": "Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF",
"Gd": "Gd.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Ge": "Ge.rel-pbe-dn-rrkjus_psl.0.2.2.UPF",
"He": "He.rel-pbe-rrkjus_psl.1.0.0.UPF",
"Hf": "Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Hg": "Hg.rel-pbe-dn-rrkjus_psl.0.2.2.UPF",
"Ho": "Ho.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"In": "In.rel-pbe-dn-rrkjus_psl.0.2.2.UPF",
"Ir": "Ir.rel-pbe-n-rrkjus_psl.0.2.3.UPF",
"Kr": "Kr.rel-pbe-dn-rrkjus_psl.1.0.0.UPF",
"La": "La.rel-pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Li": "Li.rel-pbe-s-rrkjus_psl.0.2.1.UPF",
"Lu": "Lu.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Mg": "Mg.rel-pbe-n-rrkjus_psl.0.3.0.UPF",
"Mn": "Mn.rel-pbe-spn-rrkjus_psl.0.3.1.UPF",
"Mo": "Mo.rel-pbe-spn-rrkjus_psl.0.2.UPF",
"Na": "Na.rel-pbe-spn-rrkjus_psl.0.2.UPF",
"Nb": "Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Nd": "Nd.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Ne": "Ne.rel-pbe-n-rrkjus_psl.1.0.0.UPF",
"Ni": "Ni.rel-pbe-n-rrkjus_psl.0.1.UPF",
"Np": "Np.rel-pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Os": "Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Pa": "Pa.rel-pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Pb": "Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF",
"Pd": "Pd.rel-pbe-n-rrkjus_psl.0.2.2.UPF",
"Pm": "Pm.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Po": "Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF",
"Pr": "Pr.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Pt": "Pt.rel-pbe-n-rrkjus_psl.0.1.UPF",
"Pu": "Pu.rel-pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Ra": "Ra.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Rb": "Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Re": "Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Rh": "Rh.rel-pbe-spn-rrkjus_psl.0.2.3.UPF",
"Rn": "Rn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF",
"Ru": "Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Sb": "Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF",
"Sc": "Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Se": "Se.rel-pbe-n-rrkjus_psl.0.2.UPF",
"Si": "Si.rel-pbe-n-rrkjus_psl.0.1.UPF",
"Sm": "Sm.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Sn": "Sn.rel-pbe-dn-rrkjus_psl.0.2.UPF",
"Sr": "Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Ta": "Ta.rel-pbe-spn-rrkjus_psl.0.2.UPF",
"Tb": "Tb.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Tc": "Tc.rel-pbe-spn-rrkjus_psl.0.3.0.UPF",
"Te": "Te.rel-pbe-dn-rrkjus_psl.0.2.2.UPF",
"Th": "Th.rel-pbe-spfn-rrkjus_psl.1.0.0.UPF",
"Ti": "Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Tl": "Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF",
"Tm": "Tm.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF",
"Xe": "Xe.rel-pbe-dn-rrkjus_psl.1.0.0.UPF",
"Yb": "Yb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF",
"Zn": "Zn.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF",
"Zr": "Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF"
}
ecutwfc_dict = {
"B": 48.0,
"C": 37.0,
"F": 48.0,
"H": 46.0,
"I": 28.0,
"K": 41.0,
"N": 39.0,
"O": 47.0,
"P": 17.0,
"S": 18.0,
"U": 93.0,
"V": 48.0,
"W": 55.0,
"Y": 39.0,
"Ac": 48.0,
"Ag": 45.0,
"Al": 37.0,
"Ar": 48.0,
"As": 20.0,
"At": 50.0,
"Au": 27.0,
"Ba": 38.0,
"Be": 30.0,
"Bi": 45.0,
"Br": 25.0,
"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": 38.0,
"Er": 41.0,
"Eu": 35.0,
"Fe": 64.0,
"Fr": 67.0,
"Ga": 33.0,
"Gd": 35.0,
"Ge": 38.0,
"He": 46.0,
"Hf": 47.0,
"Hg": 30.0,
"Ho": 39.0,
"In": 48.0,
"Ir": 40.0,
"Kr": 55.0,
"La": 75.0,
"Li": 78.0,
"Lu": 46.0,
"Mg": 13.0,
"Mn": 46.0,
"Mo": 49.0,
"Na": 41.0,
"Nb": 48.0,
"Nd": 38.0,
"Ne": 54.0,
"Ni": 41.0,
"Np": 111.0,
"Os": 54.0,
"Pa": 91.0,
"Pb": 41.0,
"Pd": 32.0,
"Pm": 34.0,
"Po": 85.0,
"Pr": 41.0,
"Pt": 40.0,
"Pu": 45.0,
"Ra": 82.0,
"Rb": 35.0,
"Re": 54.0,
"Rh": 40.0,
"Rn": 50.0,
"Ru": 52.0,
"Sb": 27.0,
"Sc": 50.0,
"Se": 21.0,
"Si": 38.0,
"Sm": 34.0,
"Sn": 25.0,
"Sr": 39.0,
"Ta": 53.0,
"Tb": 37.0,
"Tc": 63.0,
"Te": 34.0,
"Th": 103.0,
"Ti": 52.0,
"Tl": 45.0,
"Tm": 42.0,
"Xe": 45.0,
"Yb": 41.0,
"Zn": 44.0,
"Zr": 46.0
}
ecutrho_dict = {
"B": 216.0,
"C": 318.0,
"F": 316.0,
"H": 221.0,
"I": 113.0,
"K": 277.0,
"N": 264.0,
"O": 323.0,
"P": 79.0,
"S": 77.0,
"U": 701.0,
"V": 645.0,
"W": 373.0,
"Y": 257.0,
"Ac": 329.0,
"Ag": 182.0,
"Al": 146.0,
"Ar": 225.0,
"As": 103.0,
"At": 473.0,
"Au": 391.0,
"Ba": 192.0,
"Be": 197.0,
"Bi": 456.0,
"Br": 108.0,
"Ca": 274.0,
"Cd": 156.0,
"Ce": 179.0,
"Cl": 146.0,
"Co": 450.0,
"Cr": 457.0,
"Cs": 240.0,
"Cu": 150.0,
"Dy": 266.0,
"Er": 267.0,
"Eu": 259.0,
"Fe": 782.0,
"Fr": 508.0,
"Ga": 180.0,
"Gd": 227.0,
"Ge": 238.0,
"He": 203.0,
"Hf": 265.0,
"Hg": 121.0,
"Ho": 269.0,
"In": 193.0,
"Ir": 526.0,
"Kr": 252.0,
"La": 537.0,
"Li": 355.0,
"Lu": 346.0,
"Mg": 87.0,
"Mn": 244.0,
"Mo": 408.0,
"Na": 163.0,
"Nb": 266.0,
"Nd": 202.0,
"Ne": 264.0,
"Ni": 236.0,
"Np": 561.0,
"Os": 270.0,
"Pa": 447.0,
"Pb": 166.0,
"Pd": 212.0,
"Pm": 198.0,
"Po": 457.0,
"Pr": 310.0,
"Pt": 433.0,
"Pu": 353.0,
"Ra": 534.0,
"Rb": 259.0,
"Re": 290.0,
"Rh": 439.0,
"Rn": 220.0,
"Ru": 368.0,
"Sb": 242.0,
"Sc": 402.0,
"Se": 95.0,
"Si": 151.0,
"Sm": 195.0,
"Sn": 137.0,
"Sr": 263.0,
"Ta": 402.0,
"Tb": 229.0,
"Tc": 853.0,
"Te": 148.0,
"Th": 414.0,
"Ti": 575.0,
"Tl": 210.0,
"Tm": 319.0,
"Xe": 212.0,
"Yb": 283.0,
"Zn": 276.0,
"Zr": 268.0
}
valence_dict = {
"B": 3,
"C": 4,
"F": 7,
"H": 1,
"I": 7,
"K": 9,
"N": 5,
"O": 6,
"P": 5,
"S": 6,
"U": 14,
"V": 13,
"W": 14,
"Y": 11,
"Ac": 11,
"Ag": 11,
"Al": 3,
"Ar": 8,
"As": 5,
"At": 17,
"Au": 11,
"Ba": 10,
"Be": 2,
"Bi": 15,
"Br": 7,
"Ca": 10,
"Cd": 12,
"Ce": 11,
"Cl": 7,
"Co": 17,
"Cr": 14,
"Cs": 9,
"Cu": 11,
"Dy": 11,
"Er": 11,
"Eu": 11,
"Fe": 16,
"Fr": 19,
"Ga": 13,
"Gd": 11,
"Ge": 14,
"He": 2,
"Hf": 12,
"Hg": 12,
"Ho": 11,
"In": 13,
"Ir": 9,
"Kr": 18,
"La": 11,
"Li": 3,
"Lu": 11,
"Mg": 2,
"Mn": 15,
"Mo": 14,
"Na": 9,
"Nb": 13,
"Nd": 11,
"Ne": 8,
"Ni": 10,
"Np": 15,
"Os": 16,
"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,
"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,
"Xe": 18,
"Yb": 10,
"Zn": 12,
"Zr": 12
}
atomwfc_dict = {
"B": numpy.array([["2S", 1], ["2P", 3]]),
"C": numpy.array([["2S", 1], ["2P", 3]]),
"F": numpy.array([["2S", 1], ["2P", 3]]),
"H": numpy.array([["1S", 1]]),
"I": numpy.array([["5S", 1], ["5P", 3]]),
"K": numpy.array([["3S", 1], ["4S", 1], ["3P", 3], ["4P", 3]]),
"N": numpy.array([["2S", 1], ["2P", 3]]),
"O": numpy.array([["2S", 1], ["2P", 3]]),
"P": numpy.array([["3S", 1], ["3P", 3]]),
"S": numpy.array([["3S", 1], ["3P", 3]]),
"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]]),
"Y": numpy.array([["4S", 1], ["5S", 1], ["4P", 3], ["5P", 3], ["4D", 5]]),
"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]]),
"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]]),
"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]]),
"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]]),
"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]]),
"In": numpy.array([["5S", 1], ["5P", 3], ["4D", 5]]),
"Ir": numpy.array([["6S", 1], ["6P", 3], ["5D", 5]]),
"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]]),
"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]]),
"Os": numpy.array([["5S", 1], ["6S", 1], ["5P", 3], ["5D", 5]]),
"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]]),
"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]]),
"Xe": numpy.array([["5S", 1], ["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]])
}
band_dict = {
"B": 8,
"C": 8,
"F": 8,
"H": 1,
"I": 8,
"K": 10,
"N": 8,
"O": 8,
"P": 8,
"S": 8,
"U": 34,
"V": 20,
"W": 20,
"Y": 20,
"Ac": 26,
"Ag": 20,
"Al": 8,
"Ar": 8,
"As": 8,
"At": 18,
"Au": 12,
"Ba": 10,
"Be": 2,
"Bi": 18,
"Br": 8,
"Ca": 10,
"Cd": 18,
"Ce": 26,
"Cl": 8,
"Co": 20,
"Cr": 20,
"Cs": 10,
"Cu": 12,
"Dy": 26,
"Er": 26,
"Eu": 26,
"Fe": 20,
"Fr": 19,
"Ga": 13,
"Gd": 11,
"Ge": 14,
"He": 2,
"Hf": 12,
"Hg": 12,
"Ho": 11,
"In": 13,
"Ir": 9,
"Kr": 18,
"La": 11,
"Li": 4,
"Lu": 11,
"Mg": 2,
"Mn": 15,
"Mo": 14,
"Na": 10,
"Nb": 13,
"Nd": 11,
"Ne": 8,
"Ni": 12,
"Np": 15,
"Os": 20,
"Pa": 13,
"Pb": 14,
"Pd": 10,
"Pm": 11,
"Po": 16,
"Pr": 11,
"Pt": 10,
"Pu": 16,
"Ra": 20,
"Rb": 10,
"Re": 15,
"Rh": 17,
"Rn": 18,
"Ru": 16,
"Sb": 8,
"Sc": 11,
"Se": 8,
"Si": 8,
"Sm": 11,
"Sn": 14,
"Sr": 10,
"Ta": 13,
"Tb": 11,
"Tc": 15,
"Te": 16,
"Th": 12,
"Ti": 12,
"Tl": 13,
"Tm": 11,
"Xe": 18,
"Yb": 10,
"Zn": 12,
"Zr": 12
}