###############################################################################
# Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. #
# All rights reserved. #
# This file is part of the AiiDA-FLEUR package. #
# #
# The code is hosted on GitHub at https://github.com/JuDFTteam/aiida-fleur #
# For further information on the license, see the LICENSE.txt file #
# For further information please visit http://www.flapw.de or #
# http://aiida-fleur.readthedocs.io/en/develop/ #
###############################################################################
"""
You find the usual binding_energy for all elements in the periodic table.
"""
from aiida.common.constants import elements as PeriodicTableElements
import json
atomic_numbers = {data['symbol']: num for num, data in PeriodicTableElements.items()}
# TODO
# FLEUR econfig=[core states|valence states]
# general comments to the econfiguration.
# the electron configuration is important for the atomic generated start density. Sometimes in some cases an other (valence)electron config might be a better choice and lead to different results.
# ie if electrons are put in the s or the fs. or s and d.
# because the starting point matters, especially in the magnetic case.
econfiguration = {
0: { # This is for empty spheres etc.
'mass': 1.00000,
'name': 'Unknown',
'symbol': 'X'
},
1: {
'mass': 1.00794,
'name': 'Hydrogen',
'symbol': 'H',
'econfig': '1s1',
'fleur_default_econfig': '| 1s1',
'lo': '',
'rmt': 0.65,
'lmax': '',
'jri': 981,
'soc': False,
'mag': False
},
2: {
'mass': 4.002602,
'name': 'Helium',
'symbol': 'He',
'econfig': '1s2',
'fleur_default_econfig': '| 1s2',
'lo': '',
'rmt': 1.2,
'lmax': '',
'jri': 981
},
3: {
'mass': 6.941,
'name': 'Lithium',
'symbol': 'Li',
'econfig': '1s2 | 2s1',
'fleur_default_econfig': '1s2 | 2s1',
'lo': '',
'rmt': 2.13,
'lmax': '',
'jri': 981
},
4: {
'mass': 9.012182,
'name': 'Beryllium',
'symbol': 'Be',
'econfig': '1s2 | 2s2',
'fleur_default_econfig': '1s2 | 2s2',
'lo': '',
'rmt': 1.87,
'lmax': '',
'jri': 981
},
5: {
'mass': 10.811,
'name': 'Boron',
'symbol': 'B',
'econfig': '1s2 | 2s2 2p1',
'fleur_default_econfig': '1s2 | 2s2 2p1',
'lo': '',
'rmt': 1.4,
'lmax': '',
'jri': 981
},
6: {
'mass': 12.0107,
'name': 'Carbon',
'symbol': 'C',
'econfig': '[He] 2s2 | 2p2',
'fleur_default_econfig': '[He] 2s2 | 2p2',
'lo': '',
'rmt': 1.2,
'lmax': '',
'jri': 981
},
7: {
'mass': 14.0067,
'name': 'Nitrogen',
'symbol': 'N',
'econfig': '[He] 2s2 | 2p3',
'fleur_default_econfig': '[He] 2s2 | 2p3',
'lo': '',
'rmt': 1.0,
'lmax': '',
'jri': 981
},
8: {
'mass': 15.9994,
'name': 'Oxygen',
'symbol': 'O',
'econfig': '[He] 2s2 | 2p4',
'fleur_default_econfig': '[He] 2s2 | 2p4',
'lo': '',
'rmt': 1.1,
'lmax': '',
'jri': 981
},
9: {
'mass': 18.9984032,
'name': 'Fluorine',
'symbol': 'F',
'econfig': '[He] 2s2 | 2p5',
'fleur_default_econfig': '[He] 2s2 | 2p5',
'lo': '',
'rmt': 1.2,
'lmax': '',
'jri': 981
},
10: {
'mass': 20.1797,
'name': 'Neon',
'symbol': 'Ne',
'econfig': '[He] 2s2 | 2p6',
'fleur_default_econfig': '[He] 2s2 | 2p6',
'lo': '',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
11: {
'mass': 22.98977,
'name': 'Sodium',
'symbol': 'Na',
'econfig': '[He] 2s2 | 2p6 3s1',
'fleur_default_econfig': '[He] | 2s2 2p6 3s1',
'lo': '2s 2p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
12: {
'mass': 24.305,
'name': 'Magnesium',
'symbol': 'Mg',
'econfig': '[He] 2s2 | 2p6 3s2',
'fleur_default_econfig': '[He] 2s2 | 2p6 3s2',
'lo': '2p',
'rmt': 2.3,
'lmax': '',
'jri': 981
},
13: {
'mass': 26.981538,
'name': 'Aluminium',
'symbol': 'Al',
'econfig': '[He] 2s2 2p6 | 3s2 3p1',
'fleur_default_econfig': '[He] 2s2 2p6 | 3s2 3p1',
'lo': '',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
14: {
'mass': 28.0855,
'name': 'Silicon',
'symbol': 'Si',
'econfig': '[He] 2s2 2p6 | 3s2 3p2',
'fleur_default_econfig': '[He] 2s2 2p6 | 3s2 3p2',
'lo': '',
'rmt': 2.0,
'lmax': '',
'jri': 981
},
15: {
'mass': 30.973761,
'name': 'Phosphorus',
'symbol': 'P',
'econfig': '[He] 2s2 2p6 | 3s2 3p3',
'fleur_default_econfig': '[He] 2s2 2p6 | 3s2 3p3',
'lo': '',
'rmt': 1.9,
'lmax': '',
'jri': 981
},
16: {
'mass': 32.065,
'name': 'Sulfur',
'symbol': 'S',
'econfig': '[He] 2s2 2p6 | 3s2 3p4',
'fleur_default_econfig': '[He] 2s2 2p6 | 3s2 3p4',
'lo': '',
'rmt': 1.7,
'lmax': '',
'jri': 981
},
17: {
'mass': 35.453,
'name': 'Chlorine',
'symbol': 'Cl',
'econfig': '[He] 2s2 2p6 | 3s2 3p5',
'fleur_default_econfig': '[He] 2s2 2p6 | 3s2 3p5',
'lo': '',
'rmt': 1.7,
'lmax': '',
'jri': 981
},
18: {
'mass': 39.948,
'name': 'Argon',
'symbol': 'Ar',
'econfig': '[He] 2s2 2p6 | 3s2 3p6',
'fleur_default_econfig': '[He] 2s2 2p6 | 3s2 3p6',
'lo': '',
'rmt': 1.8,
'lmax': '',
'jri': 981
},
19: {
'mass': 39.0983,
'name': 'Potassium',
'symbol': 'K',
'econfig': '[Ne] 3s2 | 3p6 4s1',
'fleur_default_econfig': '[Ne] | 3s2 3p6 4s1',
'lo': '3s 3p',
'rmt': 2.0,
'lmax': '',
'jri': 981
},
20: {
'mass': 40.078,
'name': 'Calcium',
'symbol': 'Ca',
'econfig': '[Ne] 3s2 | 3p6 4s2',
'fleur_default_econfig': '[Ne] | 3s2 3p6 4s2',
'lo': '3s 3p',
'rmt': 2.3,
'lmax': '',
'jri': 981
},
21: {
'mass': 44.955912,
'name': 'Scandium',
'symbol': 'Sc',
'econfig': '[Ne] 3s2 3p6 | 4s2 3d1',
'fleur_default_econfig': '[Ne] | 3s2 3p6 4s2 3d1',
'lo': '3s 3p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
22: {
'mass': 47.867,
'name': 'Titanium',
'symbol': 'Ti',
'econfig': '[Ne] | 3s2 3p6 4s2 3d2',
'fleur_default_econfig': '[Ne] | 3s2 3p6 4s2 3d2',
'lo': '3s 3p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
23: {
'mass': 50.9415,
'name': 'Vanadium',
'symbol': 'V',
'econfig': '[Ne] 3s2 3p6 | 4s2 3d3',
'fleur_default_econfig': '[Ne] | 3s2 3p6 4s2 3d3',
'lo': '3s 3p',
'rmt': 1.9,
'lmax': '',
'jri': 981
},
24: {
'mass': 51.9961,
'name': 'Chromium',
'symbol': 'Cr',
'econfig': '[Ne] 3s2 3p6 | 4s1 3d5',
'fleur_default_econfig': '[Ne] | 3s2 3p6 4s1 3d5',
'lo': '3s 3p',
'rmt': 1.8,
'lmax': '',
'jri': 981
},
25: {
'mass': 54.938045,
'name': 'Manganese',
'symbol': 'Mn',
'econfig': '[Ne] 3s2 3p6 | 4s2 3d5',
'fleur_default_econfig': '[Ne] | 3s2 3p6 4s2 3d5',
'lo': '3s 3p',
'rmt': 2.0,
'lmax': '',
'jri': 981
},
26: {
'mass': 55.845,
'name': 'Iron',
'symbol': 'Fe',
'econfig': '[Ne] 3s2 3p6 | 4s2 3d6',
'fleur_default_econfig': '[Ne] | 3s2 3p6 4s2 3d6',
'lo': '3s 3p',
'rmt': 2.00,
'lmax': '',
'jri': 981
},
27: {
'mass': 58.933195,
'name': 'Cobalt',
'symbol': 'Co',
'econfig': '[Ne] 3s2 3p6 | 4s2 3d7',
'fleur_default_econfig': '[Ne] 3s2 | 3p6 4s2 3d7',
'lo': '3p',
'rmt': 1.9,
'lmax': '',
'jri': 981
},
28: {
'mass': 58.6934,
'name': 'Nickel',
'symbol': 'Ni',
'econfig': '[Ne] 3s2 3p6 | 4s2 3d8',
'fleur_default_econfig': '[Ne] 3s2 | 3p6 4s2 3d8',
'lo': '3p',
'rmt': 1.9,
'lmax': '',
'jri': 981
},
29: {
'mass': 63.546,
'name': 'Copper',
'symbol': 'Cu',
'econfig': '[Ne] 3s2 3p6 |4s1 3d10',
'fleur_default_econfig': '[Ne] 3s2 | 3p6 4s1 3d10',
'lo': '3p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
30: {
'mass': 65.38,
'name': 'Zinc',
'symbol': 'Zn',
'econfig': '[Ne] 3s2 3p6 | 3d10 4s2',
'fleur_default_econfig': '[Ne] 3s2 3p6 | 3d10 4s2',
'lo': '3d',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
31: {
'mass': 69.723,
'name': 'Gallium',
'symbol': 'Ga',
'econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p1',
'fleur_default_econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p1',
'lo': '3d',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
32: {
'mass': 72.64,
'name': 'Germanium',
'symbol': 'Ge',
'econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p2',
'fleur_default_econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p2',
'lo': '3d',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
33: {
'mass': 74.9216,
'name': 'Arsenic',
'symbol': 'As',
'econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p3',
'fleur_default_econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p3',
'lo': '3d',
'rmt': 2.0,
'lmax': '',
'jri': 981
},
34: {
'mass': 78.96,
'name': 'Selenium',
'symbol': 'Se',
'econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p4',
'fleur_default_econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p4',
'lo': '3d',
'rmt': 2.0,
'lmax': '',
'jri': 981
},
35: {
'mass': 79.904,
'name': 'Bromine',
'symbol': 'Br',
'econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p5',
'fleur_default_econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p5',
'lo': '3d',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
36: {
'mass': 83.798,
'name': 'Krypton',
'symbol': 'Kr',
'econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p6',
'fleur_default_econfig': '[Ne] 3s2 3p6 | 3d10 4s2 4p6',
'lo': '3d',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
37: {
'mass': 85.4678,
'name': 'Rubidium',
'symbol': 'Rb',
'econfig': '[Ar] 3d10 4s2 | 4p6 5s1',
'fleur_default_econfig': '[Ar] 3d10 | 4s2 4p6 5s1',
'lo': '4s 4p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
38: {
'mass': 87.62,
'name': 'Strontium',
'symbol': 'Sr',
'econfig': '[Ar] 3d10 4s2 | 4p6 5s2',
'fleur_default_econfig': '[Ar] 3d10 | 4s2 4p6 5s2',
'lo': '4s 4p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
39: {
'mass': 88.90585,
'name': 'Yttrium',
'symbol': 'Y',
'econfig': '[Ar] 4s2 3d10 4p6 | 5s2 4d1',
'fleur_default_econfig': '[Ar] 3d10 | 4s2 4p6 5s2 4d1',
'lo': '4s 4p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
40: {
'mass': 91.224,
'name': 'Zirconium',
'symbol': 'Zr',
'econfig': '[Ar] 4s2 3d10 4p6 | 5s2 4d2',
'fleur_default_econfig': '[Ar] 3d10 | 4s2 4p6 5s2 4d2',
'lo': '4s 4p',
'rmt': 2.3,
'lmax': '',
'jri': 981
},
41: {
'mass': 92.90638,
'name': 'Niobium',
'symbol': 'Nb',
'econfig': '[Ar] 4s2 3d10 4p6 | 5s1 4d4',
'fleur_default_econfig': '[Ar] 3d10 | 4s2 4p6 5s1 4d4',
'lo': '4s 4p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
42: {
'mass': 95.96,
'name': 'Molybdenum',
'symbol': 'Mo',
'econfig': '[Ar] 4s2 3d10 4p6 | 5s1 4d5',
'fleur_default_econfig': '[Ar] 3d10 | 4s2 4p6 5s1 4d5',
'lo': '4s 4p',
'rmt': 2.0,
'lmax': '',
'jri': 981
},
43: {
'mass': 98.0,
'name': 'Technetium',
'symbol': 'Tc',
'econfig': '[Ar] 4s2 3d10 4p6 | 5s2 4d5',
'fleur_default_econfig': '[Ar] 3d10 | 4s2 4p6 5s2 4d5',
'lo': '4s 4p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
44: {
'mass': 101.07,
'name': 'Ruthenium',
'symbol': 'Ru',
'econfig': '[Ar] 4s2 3d10 4p6 | 5s1 4d7',
'fleur_default_econfig': '[Ar] 4s2 3d10 | 4p6 5s1 4d7',
'lo': '4p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
45: {
'mass': 102.9055,
'name': 'Rhodium',
'symbol': 'Rh',
'econfig': '[Ar] 4s2 3d10 4p6 | 5s1 4d8',
'fleur_default_econfig': '[Ar] 4s2 3d10 | 4p6 5s1 4d8',
'lo': '4p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
46: {
'mass': 106.42,
'name': 'Palladium',
'symbol': 'Pd',
'econfig': '[Ar] 4s2 3d10 4p6 | 4d10',
'fleur_default_econfig': '[Ar] 4s2 3d10 | 4p6 4d10',
'lo': '4p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
47: {
'mass': 107.8682,
'name': 'Silver',
'symbol': 'Ag',
'econfig': '[Ar] 4s2 3d10 4p6 | 5s1 4d10',
'fleur_default_econfig': '[Ar] 3d10 | 4s2 4p6 5s1 4d10',
'lo': '4s 4p',
'rmt': 2.3,
'lmax': '',
'jri': 981
},
48: {
'mass': 112.411,
'name': 'Cadmium',
'symbol': 'Cd',
'econfig': '[Ar] 4s2 3d10 4p6 | 4d10 5s2',
'fleur_default_econfig': '[Ar] 4s2 3d10 4p6 | 4d10 5s2',
'lo': '4d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
49: {
'mass': 114.818,
'name': 'Indium',
'symbol': 'In',
'econfig': '[Ar] 4s2 3d10 4p6 | 4d10 5s2 5p1',
'fleur_default_econfig': '[Ar] 4s2 3d10 4p6 | 4d10 5s2 5p1',
'lo': '4d',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
50: {
'mass': 118.71,
'name': 'Tin',
'symbol': 'Sn',
'econfig': '[Kr] 4d10 | 5s2 5p2',
'fleur_default_econfig': '[Kr] | 4d10 5s2 5p2',
'lo': '4d',
'rmt': 2.3,
'lmax': '',
'jri': 981
},
51: {
'mass': 121.76,
'name': 'Antimony',
'symbol': 'Sb',
'econfig': '[Kr] 4d10 | 5s2 5p3',
'fleur_default_econfig': '[Kr] | 4d10 5s2 5p3',
'lo': '4d',
'rmt': 2.3,
'lmax': '',
'jri': 981
},
52: {
'mass': 127.6,
'name': 'Tellurium',
'symbol': 'Te',
'econfig': '[Kr] 4d10 | 5s2 5p4',
'fleur_default_econfig': '[Kr] | 4d10 5s2 5p4',
'lo': '4d',
'rmt': 2.3,
'lmax': '',
'jri': 981
},
53: {
'mass': 126.90447,
'name': 'Iodine',
'symbol': 'I',
'econfig': '[Kr] 4d10 | 5s2 5p5',
'fleur_default_econfig': '[Kr] | 4d10 5s2 5p5',
'lo': '4d',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
54: {
'mass': 131.293,
'name': 'Xenon',
'symbol': 'Xe',
'econfig': '[Kr] 4d10 | 5s2 5p6',
'fleur_default_econfig': '[Kr] | 4d10 5s2 5p6',
'lo': '4d',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
55: {
'mass': 132.9054519,
'name': 'Caesium',
'symbol': 'Cs',
'econfig': '[Kr] 4d10 5s2 | 5p6 6s1',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s1',
'lo': '5s 5p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
56: {
'mass': 137.327,
'name': 'Barium',
'symbol': 'Ba',
'econfig': '[Kr] 4d10 5s2 | 5p6 6s2',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2',
'lo': '5s 5p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
57: {
'mass': 138.90547,
'name': 'Lanthanum',
'symbol': 'La',
'econfig': '[Kr] 4d10 5s2 | 5p6 6s2 5d1',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 5d1',
'lo': '5s 5p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
58: {
'mass': 140.116,
'name': 'Cerium',
'symbol': 'Ce',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f1 5d1',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f1 5d1',
'lo': '5s 5p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
59: {
'mass': 140.90765,
'name': 'Praseodymium',
'symbol': 'Pr',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f3',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f3',
'lo': '5s 5p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
60: {
'mass': 144.242,
'name': 'Neodymium',
'symbol': 'Nd',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f4',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f4',
'lo': '5s 5p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
61: {
'mass': 145.0,
'name': 'Promethium',
'symbol': 'Pm',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f5',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f5',
'lo': '5s 5p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
62: {
'mass': 150.36,
'name': 'Samarium',
'symbol': 'Sm',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f6',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f6',
'lo': '5s 5p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
63: {
'mass': 151.964,
'name': 'Europium',
'symbol': 'Eu',
'econfig': '[Kr] 4d10 | 4f7 5s2 5p6 6s2',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 4f7 6s2',
'lo': '5s 5p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
64: {
'mass': 157.25,
'name': 'Gadolinium',
'symbol': 'Gd',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f7 5d1',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f7 5d1',
'lo': '5s 5p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
65: {
'mass': 158.92535,
'name': 'Terbium',
'symbol': 'Tb',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f9',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f8 5d1',
'lo': '5s 5p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
66: {
'mass': 162.5,
'name': 'Dysprosium',
'symbol': 'Dy',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f10',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f9 5d1',
'lo': '5s 5p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
67: {
'mass': 164.93032,
'name': 'Holmium',
'symbol': 'Ho',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f11',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f10 5d1',
'lo': '5s 5p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
68: {
'mass': 167.259,
'name': 'Erbium',
'symbol': 'Er',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f12',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f11 5d1',
'lo': '5s 5p',
'rmt': 2.5,
'lmax': '',
'jri': 981
},
69: {
'mass': 168.93421,
'name': 'Thulium',
'symbol': 'Tm',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f13',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f12 5d1',
'lo': '5s 5p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
70: {
'mass': 173.054,
'name': 'Ytterbium',
'symbol': 'Yb',
'econfig': '[Kr] 4d10 5s2 5p6 | 6s2 4f14',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 6s2 4f13 5d1',
'lo': '5s 5p',
'rmt': 2.6,
'lmax': '',
'jri': 981
},
71: {
'mass': 174.9668,
'name': 'Lutetium',
'symbol': 'Lu',
'econfig': '[Kr] 4d10 | 4f14 5s2 5p6 5d1 6s2',
'fleur_default_econfig': '[Kr] 4d10 | 5s2 5p6 4f14 6s2 5d1',
'lo': '5s 5p',
'rmt': 2.5,
'lmax': '',
'jri': 981
},
72: {
'mass': 178.49,
'name': 'Hafnium',
'symbol': 'Hf',
'econfig': '[Kr] 4d10 | 4f14 5s2 5p6 5d2 6s2',
'fleur_default_econfig': '[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d2',
'lo': '5s 5p',
'rmt': 2.3,
'lmax': '',
'jri': 981
},
73: {
'mass': 180.94788,
'name': 'Tantalum',
'symbol': 'Ta',
'econfig': '[Kr] 4d10 4f14 | 5s2 5p6 5d3 6s2',
'fleur_default_econfig': '[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d3',
'lo': '5s 5p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
74: {
'mass': 183.84,
'name': 'Tungsten',
'symbol': 'W',
'econfig': '[Kr] 5s2 4d10 4f14 | 5p6 6s2 5d4',
'fleur_default_econfig': '[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d4',
'lo': '5s 5p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
75: {
'mass': 186.207,
'name': 'Rhenium',
'symbol': 'Re',
'econfig': '[Kr] 4d10 4f14 5p6 | 5s2 6s2 5d5',
'fleur_default_econfig': '[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d5',
'lo': '5s 5p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
76: {
'mass': 190.23,
'name': 'Osmium',
'symbol': 'Os',
'econfig': '[Kr] 4d10 4f14 5p6 | 5s2 6s2 5d6',
'fleur_default_econfig': '[Kr] 5s2 4d10 4f14 | 5p6 6s2 5d6',
'lo': '5p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
77: {
'mass': 192.217,
'name': 'Iridium',
'symbol': 'Ir',
'econfig': '[Kr] 4d10 4f14 5p6 | 5s2 6s2 5d7',
'fleur_default_econfig': '[Kr] 5s2 4d10 4f14 | 5p6 6s2 5d7',
'lo': '5p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
78: {
'mass': 195.084,
'name': 'Platinum',
'symbol': 'Pt',
'econfig': '[Kr] 4d10 4f14 5p6 | 5s2 6s2 5d8',
'fleur_default_econfig': '[Kr] 5s2 4d10 4f14 | 5p6 6s2 5d8',
'lo': '5p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
79: {
'mass': 196.966569,
'name': 'Gold',
'symbol': 'Au',
'econfig': '[Kr] 4d10 4f14 5p6 | 5s2 6s2 5d9',
'fleur_default_econfig': '[Kr] 4d10 4f14 | 5s2 5p6 6s2 5d9',
'lo': '5s 5p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
80: {
'mass': 200.59,
'name': 'Mercury',
'symbol': 'Hg',
'econfig': '[Kr] 5s2 4d10 4f14 | 5p6 5d10 6s2',
'fleur_default_econfig': '[Kr] 5s2 4d10 4f14 5p6 | 5d10 6s2',
'lo': '5d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
81: {
'mass': 204.3833,
'name': 'Thallium',
'symbol': 'Tl',
'econfig': '[Xe] 4f14 | 5d10 6s2 6p1',
'fleur_default_econfig': '[Xe] 4f14 | 5d10 6s2 6p1',
'lo': '5d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
82: {
'mass': 207.2,
'name': 'Lead',
'symbol': 'Pb',
'econfig': '[Xe] 4f14 | 5d10 6s2 6p2',
'fleur_default_econfig': '[Xe] 4f14 | 5d10 6s2 6p2',
'lo': '5d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
83: {
'mass': 208.9804,
'name': 'Bismuth',
'symbol': 'Bi',
'econfig': '[Xe] 4f14 | 5d10 6s2 6p3',
'fleur_default_econfig': '[Xe] 4f14 | 5d10 6s2 6p3',
'lo': '5d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
84: {
'mass': 209.0,
'name': 'Polonium',
'symbol': 'Po',
'econfig': '[Xe] 4f14 | 5d10 6s2 6p4',
'fleur_default_econfig': '[Xe] 4f14 | 5d10 6s2 6p4',
'lo': '5d',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
85: {
'mass': 210.0,
'name': 'Astatine',
'symbol': 'At',
'econfig': '[Xe] 4f14 | 5d10 6s2 6p5',
'fleur_default_econfig': '[Xe] 4f14 | 5d10 6s2 6p5',
'lo': '5d',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
86: {
'mass': 222.0,
'name': 'Radon',
'symbol': 'Rn',
'econfig': '[Xe] 4f14 | 5d10 6s2 6p6',
'fleur_default_econfig': '[Xe] 4f14 | 5d10 6s2 6p6',
'lo': '5d',
'rmt': 2.2,
'lmax': '',
'jri': 981
}, # TODO: after wards not rigth
87: {
'mass': 223.0,
'name': 'Francium',
'symbol': 'Fr',
'econfig': '[Xe] 4f14 5d10 6s2 | 6p6 7s1',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s1',
'lo': '6s 6p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
88: {
'mass': 226.0,
'name': 'Radium',
'symbol': 'Ra',
'econfig': '[Xe] 4f14 5d10 6s2 | 6p6 7s2',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2',
'lo': '6s 6p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
89: {
'mass': 227.0,
'name': 'Actinium',
'symbol': 'Ac',
'econfig': '[Xe] 4f14 5d10 6s2 | 6p6 7s2 6d1',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 6d1',
'lo': '6s 6p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
90: {
'mass': 232.03806,
'name': 'Thorium',
'symbol': 'Th',
'econfig': '[Xe] 4f14 5d10 6s2 | 6p6 7s2 6d1 5f1',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 6d1 5f1',
'lo': '6s 6p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
91: {
'mass': 231.03588,
'name': 'Protactinium',
'symbol': 'Pa',
'econfig': '[Xe] 4f14 5d10 6s2 | 6p6 7s2 6d1 5f2',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 6d1 5f2',
'lo': '6s 6p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
92: {
'mass': 238.02891,
'name': 'Uranium',
'symbol': 'U',
'econfig': '[Xe] 4f14 5d10 6s2 6p6| 7s2 5f4',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f4',
'lo': '6s 6p',
'rmt': 2.3,
'lmax': '',
'jri': 981
},
93: {
'mass': 237.0,
'name': 'Neptunium',
'symbol': 'Np',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f5',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f5',
'lo': '6s 6p',
'rmt': 2.1,
'lmax': '',
'jri': 981
},
94: {
'mass': 244.0,
'name': 'Plutonium',
'symbol': 'Pu',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f6',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f6',
'lo': '6s 6p',
'rmt': 2.2,
'lmax': '',
'jri': 981
},
95: {
'mass': 243.0,
'name': 'Americium',
'symbol': 'Am',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f7',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f7',
'lo': '6s 6p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
96: {
'mass': 247.0,
'name': 'Curium',
'symbol': 'Cm',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f8',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f8',
'lo': '6s 6p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
97: {
'mass': 247.0,
'name': 'Berkelium',
'symbol': 'Bk',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f9',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f9',
'lo': '6s 6p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
98: {
'mass': 251.0,
'name': 'Californium',
'symbol': 'Cf',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f10',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f10',
'lo': '6s 6p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
99: {
'mass': 252.0,
'name': 'Einsteinium',
'symbol': 'Es',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f11',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f11',
'lo': '6s 6p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
100: {
'mass': 257.0,
'name': 'Fermium',
'symbol': 'Fm',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f12',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f12',
'lo': '6s 6p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
101: {
'mass': 258.0,
'name': 'Mendelevium',
'symbol': 'Md',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f13',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f13',
'lo': '6s 6p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
102: {
'mass': 259.0,
'name': 'Nobelium',
'symbol': 'No',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f14',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f14',
'lo': '6s 6p',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
103: {
'mass': 262.0,
'name': 'Lawrencium',
'symbol': 'Lr',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f14 6d1',
'fleur_default_econfig': '[Xe] 4f14 5d10 | 6s2 6p6 7s2 5f14 6d1',
'lo': '6s 6p 5f',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
104: {
'mass': 267.0,
'name': 'Rutherfordium',
'symbol': 'Rf',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f14 6d2',
'fleur_default_econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f14 6d2',
'lo': '6p 5f',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
105: {
'mass': 268.0,
'name': 'Dubnium',
'symbol': 'Db',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f14 6d3',
'fleur_default_econfig': '[Xe] 4f14 5d10 6s2 | 6p6 7s2 5f14 6d3',
'lo': '6p 5f',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
106: {
'mass': 271.0,
'name': 'Seaborgium',
'symbol': 'Sg',
'econfig': '[Xe] 4f14 5d10 6s2 6p6 | 7s2 5f14 6d4',
'fleur_default_econfig': '[Xe] 4f14 5d10 6s2 | 6p6 7s2 5f14 6d4',
'lo': '6p 5f',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
107: {
'mass': 272.0,
'name': 'Bohrium',
'symbol': 'Bh',
'econfig': '[Rn] 7s2 5f14 | 6d5',
'fleur_default_econfig': '[Xe] 4f14 5d10 6s2 6p6 5f14 | 7s2 6d5',
'lo': '',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
108: {
'mass': 270.0,
'name': 'Hassium',
'symbol': 'Hs',
'econfig': '[Rn] 7s2 5f14 | 6d6',
'fleur_default_econfig': '[Rn] 5f14 | 7s2 6d6',
'lo': '',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
109: {
'mass': 276.0,
'name': 'Meitnerium',
'symbol': 'Mt',
'econfig': '[Rn] 7s2 5f14 | 6d7',
'fleur_default_econfig': '[Rn] 5f14 | 7s2 6d7',
'lo': '',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
110: {
'mass': 281.0,
'name': 'Darmstadtium',
'symbol': 'Ds',
'econfig': '[Rn] 7s2 5f14 | 6d8',
'fleur_default_econfig': '[Rn] 5f14 | 7s2 6d8',
'lo': '',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
111: {
'mass': 280.0,
'name': 'Roentgenium',
'symbol': 'Rg',
'econfig': '[Rn] 7s2 5f14 | 6d9',
'fleur_default_econfig': '[Rn] 5f14 | 7s2 6d9',
'lo': '',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
112: {
'mass': 285.0,
'name': 'Copernicium',
'symbol': 'Cn',
'econfig': '[Rn] 7s2 5f14 | 6d10',
'fleur_default_econfig': '[Rn] 5f14 | 7s2 6d10',
'lo': '6d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
113: {
'mass': 285.0,
'name': 'Nihomium',
'symbol': 'Nh',
'econfig': '[Rn] 7s2 5f14 | 6d10 7p1',
'fleur_default_econfig': '[Rn] 7s2 5f14 | 6d10 7p1',
'lo': '6d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
114: {
'mass': 289.0,
'name': 'Flerovium',
'symbol': 'Fl',
'econfig': '[Rn] 7s2 5f14 | 6d10 7p2',
'fleur_default_econfig': '[Rn] 7s2 5f14 | 6d10 7p2',
'lo': '6d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
115: {
'mass': 0.0,
'name': 'Mascovium',
'symbol': 'Mc',
'econfig': '[Rn] 7s2 5f14 | 6d10 7p3',
'fleur_default_econfig': '[Rn] 7s2 5f14 | 6d10 7p3',
'lo': '6d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
116: {
'mass': 293.0,
'name': 'Livermorium',
'symbol': 'Lv',
'econfig': '[Rn] 7s2 5f14 | 6d10 7p4',
'fleur_default_econfig': '[Rn] 7s2 5f14 | 6d10 7p4',
'lo': '6d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
117: {
'mass': 0.0,
'name': 'Tennessine',
'symbol': 'Ts',
'econfig': '[Rn] 7s2 5f14 | 6d10 7p5',
'fleur_default_econfig': '[Rn] 7s2 5f14 | 6d10 7p5',
'lo': '6d',
'rmt': 2.4,
'lmax': '',
'jri': 981
},
118: {
'mass': 0.0,
'name': 'Oganesson',
'symbol': 'Og',
'econfig': '[Rn] 7s2 5f14 | 6d10 7p6',
'fleur_default_econfig': '[Rn] 7s2 5f14 | 6d10 7p6',
'lo': '6d',
'rmt': 2.4,
'lmax': '',
'jri': 981
}
}
all_econfig = [
'1s2', '2s2', '2p6', '3s2', '3p6', '4s2', '3d10', '4p6', '5s2', '4d10', '5p6', '6s2', '4f14', '5d10', '6p6', '7s2',
'5f14', '6d10', '7p6', '8s2', '6f14'
]
states_spin = {'s': ['1/2'], 'p': ['1/2', '3/2'], 'd': ['3/2', '5/2'], 'f': ['5/2', '7/2']}
max_state_occ = {'s': 2., 'p': 6., 'd': 10., 'f': 14.}
max_state_occ_spin = {'1/2': 2., '3/2': 4., '5/2': 6., '7/2': 8.}
shell_map = {0: 's', 1: 'p', 2: 'd', 3: 'f'}
element_delta_defaults = {} # for workflow purposes
element_max_para = {} # for workflow purposes
[docs]def get_econfig(element, full=False):
"""
returns the econfiguration as a string of an element.
:params element: element string
:params full: a bool (econfig without [He]...)
:returns: a econfig string
"""
if isinstance(element, int):
econ = econfiguration.get(element, {}).get('econfig', None)
if full:
econ = rek_econ(econ)
return econ
else:
return econ
elif isinstance(element, str): # str):
atomic_names = {data['symbol']: num for num, data in econfiguration.items()}
element_num = atomic_names.get(element, None)
econ = econfiguration.get(element_num, {}).get('econfig', None)
if full:
econ = rek_econ(econ)
return econ
else:
return econ
else:
print('INPUTERROR: element has to be and int or string')
return None
[docs]def get_coreconfig(element, full=False):
"""
returns the econfiguration as a string of an element.
:param: element string
:param: full, bool (econfig without [He]...)
:return: string
:note: Be careful with base strings...
"""
if isinstance(element, int):
econ = econfiguration.get(element, {}).get('econfig', None)
if full:
econ = rek_econ(econ)
return econ.split('|')[0].rstrip()
else:
return econ.split('|')[0].rstrip()
elif isinstance(element, str):
atomic_names = {data['symbol']: num for num, data in econfiguration.items()}
element_num = atomic_names.get(element, None)
econ = econfiguration.get(element_num, {}).get('econfig', None)
if full:
econ = rek_econ(econ)
return econ.split('|')[0].rstrip()
else:
return econ.split('|')[0].rstrip()
else:
print('INPUTERROR: element has to be and int or string')
return None
[docs]def rek_econ(econfigstr):
"""
recursive routine to return a full econfig
'[Xe] 4f14 | 5d10 6s2 6p4' -> '1s 2s ... 4f14 | 5d10 6s2 6p4'
"""
split_econ = econfigstr.strip('[')
split_econ = split_econ.split(']')
if len(split_econ) == 1:
return econfigstr
else:
rest = split_econ[1]
elem = split_econ[0]
econfig = get_econfig(elem)
econ = econfig.replace(' |', '')
econfigstr = rek_econ(econ + rest)
return econfigstr # for now
[docs]def convert_fleur_config_to_econfig(fleurconf_str, keep_spin=False):
"""
'[Kr] (4d3/2) (4d5/2) (4f5/2) (4f7/2)' -> '[Kr] 4d10 4f14', or '[Kr] 4d3/2 4d5/2 4f5/2 4f7/2'
# for now only use for coreconfig, it will fill all orbitals, since it has no information on the filling.
"""
econfstring = fleurconf_str.replace('(', '').replace(')', '')
if keep_spin:
econfstring.split()
else:
elist = econfstring.split()
econfstring_new = ''
for state in elist:
if '/' in state:
# check if nl was added before if not add it with full occ
base = state[:2]
spin = state[2:]
occ = max_state_occ_spin.get(spin)
if base not in econfstring_new:
econfstring_new = f'{econfstring_new}{base}{int(occ)} '
else:
max_occ = max_state_occ.get(base[1])
econfstring_new = econfstring_new.split(base, maxsplit=1)[0] + f'{base}{int(max_occ)} '
# we assume here that the two states come behind each other, ... rather bad
#econfstring_new.replace('{}'.format(base)
else:
econfstring_new = econfstring_new + state + ' '
econfstring = econfstring_new
return econfstring.strip()
#test convert_fleur_config_to_econfig(config, keep_spin+true/False)
#config = '[Kr] (4d3/2) (4d5/2) (4f5/2) (4f7/2)'
#config = '[Kr]'
#config = '[Kr] 4d3/2 4d5/2 4f5/2'# 4f7/2'
[docs]def highest_unocc_valence(econfigstr):
"""
returns the highest not full valence orbital. If all are full, it returns ''
#maybe should be advanced to give back the next highest unocc
"""
val_orb = ''
econ = econfigstr.split('|')
econ_val = econ[-1]
econ_val_list = econ_val.split()
for state in econ_val_list[::-1]:
state_l = state[1]
occ = int(state.split(state_l)[-1])
max_occ = max_state_occ.get(state_l, 100)
if occ < max_occ:
val_orb = state
return val_orb
# everything was full return next empty orbital
hightest_orb = econ_val_list[-1]
#print hightest_orb
index = all_econfig.index(hightest_orb)
if index:
next_orb_full = all_econfig[all_econfig.index(hightest_orb) + 1]
next_orb_empty = next_orb_full[0:2] + '0'
return next_orb_empty # '' # everythin is full
else:
return val_orb #None
[docs]def get_spin_econfig(fulleconfigstr):
"""
converts and econfig string to a full spin econfig
1s2 2s2 2p6' - > '1s1/2 2s1/2 2p1/2 2p3/2'
"""
econ_list = fulleconfigstr.split()
spin_econfig_string = ''
# check if autocomplete needed
if '[' in fulleconfigstr:
completion = rek_econ(econ_list[0])
econ_list.remove(econ_list[0])
econ_list = completion.split() + econ_list
for state in econ_list:
if '/' in state:
spin_econfig_string = spin_econfig_string + state + ' '
continue
state_l = state[1]
#occ = int(state.split(state_l)[-1])
spinstates = states_spin.get(state_l, [])
for spin in spinstates:
spin_econfig_string = spin_econfig_string + f'{state[:2]}{spin} '
return spin_econfig_string.rstrip()
# test get_spin_econfig('1s2 2s2 2p6'), '1s1/2 2s1/2 2p1/2 2p3/2'
# test get_spin_econfig('[Kr] 4d10 4f14') '1s1/2 2s1/2 2p1/2 2p3/2 3s1/2 3p1/2 3p3/2 3d3/2 3d5/2 4s1/2 4p1/2 4p3/2 4d3/2 4d5/2 4f5/2 4f7/2'
# test get_spin_econfig('[Kr] 4d3/2 4d5/2 4f5/2 4f7/2')'1s1/2 2s1/2 2p1/2 2p3/2 3s1/2 3p1/2 3p3/2 3d3/2 3d5/2 4s1/2 4p1/2 4p3/2 4d3/2 4d5/2 4f5/2 4f7/2'
[docs]def econfigstr_hole(econfigstr, corelevel, highesunoccp, htype='valence'):
"""
# '1s2 | 2s2' , '1s2' , '2p0' -> '1s1 | 2s2 2p1'
:param: string
:param: string
:param: string
:return: string
"""
corestates = econfigstr.split()
hoc = int(highesunoccp[2:])
if htype == 'valence':
new_highocc = str(hoc + 1)
else: # charged corehole, removed from system, keep occ
if hoc == 0: # do not add orbital to econfig
highesunoccp = ''
new_highocc = ''
else:
new_highocc = str(hoc)
new_econfig = ''
added = False
for state in corestates:
if state == corelevel:
occ = int(state[2:])
new_occ = occ - 1
state = state[:2] + str(new_occ)
if state == highesunoccp:
added = True
state = highesunoccp[:2] + str(new_highocc)
new_econfig = new_econfig + state + ' '
if not added:
new_econfig = new_econfig + highesunoccp[:2] + str(new_highocc)
return new_econfig.rstrip(' ')
[docs]def get_state_occ(econfigstr, corehole='', valence='', ch_occ=1.0):
"""
finds out all not full occupied states and returns a dictionary of them
return a dict
i.e corehole '4f 5/2'
ch_occ full or fractional corehole occupation?
valence: orbital sting '5d', is to adjust the charges for fractional coreholes
To that orbital occupation ch_occ - 1 will be added.
"""
# get all not full occ states
# get how are are filled spin up down
state_occ_dict_list = []
corehole1 = corehole.replace(' ', '') # get rid of spaces
corehole_blank = corehole1[:2] + corehole1[-3:] # get rid of occupation
econ = econfigstr.replace('| ', '')
econ_list = econ.split()
for state in econ_list[::-1]:
state_l = state[1]
occ = int(state.split(state_l)[-1])
max_occ = max_state_occ.get(state_l, 100)
if occ < max_occ:
spinstates = states_spin.get(state_l, [])
#print(spinstates)
statename = state[:2]
spinupocc = 0
spindownocc = 0
occ_spin = occ
is_valence = bool(statename == valence)
for i, spins in enumerate(spinstates):
spin_mac_occ = max_state_occ_spin[spins]
occ_spin = occ_spin - spin_mac_occ
#print occ_spin
name = statename + spins
if name == corehole_blank:
# use this state
# assume it is without the corehole fully filled.
nelec = spin_mac_occ
max_spin_up_occ = spin_mac_occ / 2.
spinupocc = max_spin_up_occ
spindownocc = max_spin_up_occ - ch_occ
fleur_name = '(' + name + ')'
state_dict = {'state': fleur_name, 'spinUp': spinupocc, 'spinDown': spindownocc}
state_occ_dict_list.append(state_dict)
occ_spin = occ_spin + 1 # because the electron left here and not in the other state
continue
if occ_spin < 0: # this one state is not full
if is_valence:
#print('is_valence')
nelec = occ_spin + spin_mac_occ - 1 + ch_occ
else:
nelec = occ_spin + spin_mac_occ
max_spin_up_occ = spin_mac_occ / 2.
if 0 <= nelec <= max_spin_up_occ:
spinupocc = nelec
spindownocc = 0.00000
elif nelec >= 0:
spinupocc = max_spin_up_occ
spindownocc = nelec - max_spin_up_occ
else: # do not append
continue
fleur_name = '(' + name + ')'
state_dict = {'state': fleur_name, 'spinUp': spinupocc, 'spinDown': spindownocc}
state_occ_dict_list.append(state_dict)
return state_occ_dict_list
# Reference Binding energies of simple bulk materials:
# TODO: Should be replaced by a 'read' from the NIST database,
# TODO: Also for alloys...
# or the whole nist Database for the elemental shall be parsed here...
# in eV
# TODO maybe use a panda file format or something for this...
# export to json, read in here.
import aiida_fleur
import os
aiida_path = os.path.dirname(aiida_fleur.__file__)
EXP_BINDENERGIES_PATH = os.path.join(aiida_path, 'tools/exp_bindingenergies.json')
with open(EXP_BINDENERGIES_PATH, encoding='utf-8') as fn:
exp_bindingenergies = json.load(fn)
"""
exp_bindingenergies = {
1 : {'binding_energy': {'1s1/2': []}, 'name': 'Hydrogen', 'symbol': 'H'},
2: {'binding_energy': {'1s1/2': []}, 'name': 'Helium', 'symbol': 'He'},
3: {'binding_energy': {'1s1/2': [56], '2s1/2': []},
'name': 'Lithium',
'symbol': 'Li'},
4: {'binding_energy': {'1s1/2': [111.82], '2s1/2': []},#111.82
'name': 'Beryllium',
'symbol': 'Be'},
5: {'binding_energy': {'1s1/2': [189], '2p1/2': [], '2p3/2': [], '2s1/2': []},
'name': 'Boron',
'symbol': 'B'},
6: {'binding_energy': {'1s1/2': [285], '2p1/2': [], '2p3/2': [], '2s1/2': []},
'name': 'Carbon',
'symbol': 'C'},
7: {'binding_energy': {'1s1/2': [398], '2p1/2': [], '2p3/2': [], '2s1/2': []},
'name': 'Nitrogen',
'symbol': 'N'},
8: {'binding_energy': {'1s1/2': [531], '2p1/2': [], '2p3/2': [], '2s1/2': []},
'name': 'Oxygen',
'symbol': 'O'},
9: {'binding_energy': {'1s1/2': [685], '2p1/2': [], '2p3/2': [], '2s1/2': []},
'name': 'Fluorine',
'symbol': 'F'},
10: {'binding_energy': {'1s1/2': [863], '2p1/2': [], '2p3/2': [], '2s1/2': []},
'name': 'Neon',
'symbol': 'Ne'},
11: {'binding_energy': {'1s1/2': [1072],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3s1/2': []},
'name': 'Sodium',
'symbol': 'Na'},
12: {'binding_energy': {'1s1/2': [],
'2p1/2': [50],
'2p3/2': [50],
'2s1/2': [],
'3s1/2': []},
'name': 'Magnesium',
'symbol': 'Mg'},
13: {'binding_energy': {'1s1/2': [],
'2p1/2': [73],
'2p3/2': [73],
'2s1/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': []},
'name': 'Aluminium',
'symbol': 'Al'},
14: {'binding_energy': {'1s1/2': [],
'2p1/2': [99],
'2p3/2': [99],
'2s1/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': []},
'name': 'Silicon',
'symbol': 'Si'},
15: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [130],
'2s1/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': []},
'name': 'Phosphorus',
'symbol': 'P'},
16: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [164],
'2s1/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': []},
'name': 'Sulfur',
'symbol': 'S'},
17: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [199],
'2s1/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': []},
'name': 'Chlorine',
'symbol': 'Cl'},
18: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [242],
'2s1/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': []},
'name': 'Argon',
'symbol': 'Ar'},
19: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Potassium',
'symbol': 'K'},
20: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Calcium',
'symbol': 'Ca'},
21: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Scandium',
'symbol': 'Sc'},
22: {'binding_energy': {'1s1/2': [],
'2p1/2': [460.00],
'2p3/2': [454.00],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Titanium',
'symbol': 'Ti'},
23: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Vanadium',
'symbol': 'V'},
24: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Chromium',
'symbol': 'Cr'},
25: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Manganese',
'symbol': 'Mn'},
26: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Iron',
'symbol': 'Fe'},
27: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Cobalt',
'symbol': 'Co'},
28: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Nickel',
'symbol': 'Ni'},
29: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': []},
'name': 'Copper',
'symbol': 'Cu'},
30: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4s1/2': []},
'name': 'Zinc',
'symbol': 'Zn'},
31: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': []},
'name': 'Gallium',
'symbol': 'Ga'},
32: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': []},
'name': 'Germanium',
'symbol': 'Ge'},
33: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': []},
'name': 'Arsenic',
'symbol': 'As'},
34: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': []},
'name': 'Selenium',
'symbol': 'Se'},
35: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': []},
'name': 'Bromine',
'symbol': 'Br'},
36: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': []},
'name': 'Krypton',
'symbol': 'Kr'},
37: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Rubidium',
'symbol': 'Rb'},
38: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Strontium',
'symbol': 'Sr'},
39: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Yttrium',
'symbol': 'Y'},
40: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Zirconium',
'symbol': 'Zr'},
41: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Niobium',
'symbol': 'Nb'},
42: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Molybdenum',
'symbol': 'Mo'},
43: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Technetium',
'symbol': 'Tc'},
44: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Ruthenium',
'symbol': 'Ru'},
45: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Rhodium',
'symbol': 'Rh'},
46: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': []},
'name': 'Palladium',
'symbol': 'Pd'},
47: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Silver',
'symbol': 'Ag'},
48: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5s1/2': []},
'name': 'Cadmium',
'symbol': 'Cd'},
49: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': []},
'name': 'Indium',
'symbol': 'In'},
50: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': []},
'name': 'Tin',
'symbol': 'Sn'},
51: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': []},
'name': 'Antimony',
'symbol': 'Sb'},
52: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': []},
'name': 'Tellurium',
'symbol': 'Te'},
53: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': []},
'name': 'Iodine',
'symbol': 'I'},
54: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': []},
'name': 'Xenon',
'symbol': 'Xe'},
55: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Caesium',
'symbol': 'Cs'},
56: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Barium',
'symbol': 'Ba'},
57: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Lanthanum',
'symbol': 'La'},
58: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Cerium',
'symbol': 'Ce'},
59: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Praseodymium',
'symbol': 'Pr'},
60: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Neodymium',
'symbol': 'Nd'},
61: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Promethium',
'symbol': 'Pm'},
62: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Samarium',
'symbol': 'Sm'},
63: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Europium',
'symbol': 'Eu'},
64: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Gadolinium',
'symbol': 'Gd'},
65: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Terbium',
'symbol': 'Tb'},
66: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Dysprosium',
'symbol': 'Dy'},
67: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Holmium',
'symbol': 'Ho'},
68: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Erbium',
'symbol': 'Er'},
69: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Thulium',
'symbol': 'Tm'},
70: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Ytterbium',
'symbol': 'Yb'},
71: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Lutetium',
'symbol': 'Lu'},
72: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Hafnium',
'symbol': 'Hf'},
73: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [226.30],
'4f5/2': [23.70],
'4f7/2': [21.60],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Tantalum',
'symbol': 'Ta'},
74: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [1806.90],
'3p1/2': [2571.10],
'3p3/2': [2278.40],
'3s1/2': [],
'4d3/2': [260.40],
'4d5/2': [246.5],#243.50],# 244.0
'4f5/2': [33.6],
'4f7/2': [31.31],
'4p1/2': [],
'4p3/2': [423.70],
'4s1/2': [594.30],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [37.20],# 36.70
'5s1/2': [75.50],
'6s1/2': []},
'name': 'Tungsten',
'symbol': 'W'},
75: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Rhenium',
'symbol': 'Re'},
76: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Osmium',
'symbol': 'Os'},
77: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Iridium',
'symbol': 'Ir'},
78: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Platinum',
'symbol': 'Pt'},
79: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Gold',
'symbol': 'Au'},
80: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6s1/2': []},
'name': 'Mercury',
'symbol': 'Hg'},
81: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6p1/2': [],
'6p3/2': [],
'6s1/2': []},
'name': 'Thallium',
'symbol': 'Tl'},
82: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6p1/2': [],
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'name': 'Lead',
'symbol': 'Pb'},
83: {'binding_energy': {'1s1/2': [],
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'name': 'Bismuth',
'symbol': 'Bi'},
84: {'binding_energy': {'1s1/2': [],
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'name': 'Polonium',
'symbol': 'Po'},
85: {'binding_energy': {'1s1/2': [],
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'name': 'Astatine',
'symbol': 'At'},
86: {'binding_energy': {'1s1/2': [],
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'name': 'Radon',
'symbol': 'Rn'},
87: {'binding_energy': {'1s1/2': [],
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'name': 'Francium',
'symbol': 'Fr'},
88: {'binding_energy': {'1s1/2': [],
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'name': 'Radium',
'symbol': 'Ra'},
89: {'binding_energy': {'1s1/2': [],
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'name': 'Actinium',
'symbol': 'Ac'},
90: {'binding_energy': {'1s1/2': [],
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'name': 'Thorium',
'symbol': 'Th'},
91: {'binding_energy': {'1s1/2': [],
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'name': 'Protactinium',
'symbol': 'Pa'},
92: {'binding_energy': {'1s1/2': [],
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'name': 'Uranium',
'symbol': 'U'},
93: {'binding_energy': {'1s1/2': [],
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'name': 'Neptunium',
'symbol': 'Np'},
94: {'binding_energy': {'1s1/2': [],
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'name': 'Plutonium',
'symbol': 'Pu'},
95: {'binding_energy': {'1s1/2': [],
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'name': 'Americium',
'symbol': 'Am'},
96: {'binding_energy': {'1s1/2': [],
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'name': 'Curium',
'symbol': 'Cm'},
97: {'binding_energy': {'1s1/2': [],
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'name': 'Berkelium',
'symbol': 'Bk'},
98: {'binding_energy': {'1s1/2': [],
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'name': 'Californium',
'symbol': 'Cf'},
99: {'binding_energy': {'1s1/2': [],
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'name': 'Einsteinium',
'symbol': 'Es'},
100: {'binding_energy': {'1s1/2': [],
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'name': 'Fermium',
'symbol': 'Fm'},
101: {'binding_energy': {'1s1/2': [],
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'name': 'Mendelevium',
'symbol': 'Md'},
102: {'binding_energy': {'1s1/2': [],
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'name': 'Nobelium',
'symbol': 'No'},
103: {'binding_energy': {'1s1/2': [],
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'name': 'Lawrencium',
'symbol': 'Lr'},
104: {'binding_energy': {'1s1/2': [],
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'name': 'Rutherfordium',
'symbol': 'Rf'},
105: {'binding_energy': {'1s1/2': [],
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'name': 'Dubnium',
'symbol': 'Db'},
106: {'binding_energy': {'1s1/2': [],
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'name': 'Seaborgium',
'symbol': 'Sg'},
107: {'binding_energy': {'1s1/2': [],
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'name': 'Bohrium',
'symbol': 'Bh'},
108: {'binding_energy': {'1s1/2': [],
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'name': 'Hassium',
'symbol': 'Hs'},
109: {'binding_energy': {'1s1/2': [],
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'name': 'Meitnerium',
'symbol': 'Mt'},
110: {'binding_energy': {'1s1/2': [],
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'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5f5/2': [],
'5f7/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6d3/2': [],
'6d5/2': [],
'6p1/2': [],
'6p3/2': [],
'6s1/2': [],
'7s1/2': []},
'name': 'Darmstadtium',
'symbol': 'Ds'},
111: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5f5/2': [],
'5f7/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6d3/2': [],
'6d5/2': [],
'6p1/2': [],
'6p3/2': [],
'6s1/2': [],
'7s1/2': []},
'name': 'Roentgenium',
'symbol': 'Rg'},
112: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5f5/2': [],
'5f7/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6d3/2': [],
'6d5/2': [],
'6p1/2': [],
'6p3/2': [],
'6s1/2': [],
'7s1/2': []},
'name': 'Copernicium',
'symbol': 'Cn'},
114: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5f5/2': [],
'5f7/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6d3/2': [],
'6d5/2': [],
'6p1/2': [],
'6p3/2': [],
'6s1/2': [],
'7s1/2': []},
'name': 'Flerovium',
'symbol': 'Fl'},
116: {'binding_energy': {'1s1/2': [],
'2p1/2': [],
'2p3/2': [],
'2s1/2': [],
'3d3/2': [],
'3d5/2': [],
'3p1/2': [],
'3p3/2': [],
'3s1/2': [],
'4d3/2': [],
'4d5/2': [],
'4f5/2': [],
'4f7/2': [],
'4p1/2': [],
'4p3/2': [],
'4s1/2': [],
'5d3/2': [],
'5d5/2': [],
'5f5/2': [],
'5f7/2': [],
'5p1/2': [],
'5p3/2': [],
'5s1/2': [],
'6d3/2': [],
'6d5/2': [],
'6p1/2': [],
'6p3/2': [],
'6s1/2': [],
'7p1/2': [],
'7p3/2': [],
'7s1/2': []},
'name': 'Livermorium',
'symbol': 'Lv'}}
"""