Contents

aiida_sssp_workflow.calculations.wien2k_ref

The string copy paste from WIEN2k.txt of calcDelta package version 3.1 and WIEN2K eos results for the rare-earth nitrides (Lanthanides)

Module Contents

aiida_sssp_workflow.calculations.wien2k_ref.WIEN2K_REN_REF = Multiline-String
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# Rare-Earth Nitrids(REN) WIEN2K eos data (courtesy of M. Topsakal)

LaN  18.77799   122.037   4.461
CeN  16.19013   145.439   4.513
PrN  16.33072   120.290   4.025
NdN  16.57081   123.322   3.611
PmN  15.99888   136.555   0.567
SmN  15.96972   122.275   5.106
EuN  16.10033   117.219   4.435
GdN  15.53591   143.290   0.222
TbN  14.77379   140.135   4.069
DyN  14.60473   142.980   4.125
HoN  14.53329   151.149   4.315
ErN  14.25530   147.867   4.460
TmN  14.01555   143.253   4.493
YbN  13.86410   140.958   5.635
LuN  13.54987   170.558   3.892
aiida_sssp_workflow.calculations.wien2k_ref.WIEN2K_REF = Multiline-String
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# WIEN2k version 13.1 calcDelta package version 3.1 -- calculations by Stefaan Cottenier

H   17.3883     10.284  2.71
He  17.7708     0.847   7.71
Li  20.2191     13.839  3.34
Be  7.9099      122.903 3.04
B   7.2405      237.290 3.47
C   11.6366     208.991 3.58
N   28.8848     54.2195 3.7244
O   18.5590     51.378  3.89
F   19.1666     34.325  3.93
Ne  24.2492     1.406   14.44
Na  37.4686     7.472   3.77
Mg  22.9355     35.933  4.07
Al  16.4796     78.077  4.57
Si  20.4530     88.545  4.31
P   21.4709     68.208  4.35
S   17.1840     83.407  4.26
Cl  38.8889     19.081  4.34
Ar  52.3852     0.743   7.26
K   73.6793     3.574   4.59
Ca  42.1991     17.114  3.31
Sc  24.6196     54.393  3.42
Ti  17.3900     112.213 3.58
V   13.4520     181.674 3.75
Cr  11.7730     183.899 7.16
Mn  11.4473     118.632 -0.21
Fe  11.3436     197.652 5.80
Co  10.8635     216.39  4.36
Ni  10.8910     199.876 5.0059
Cu  11.9571     141.06  4.85
Zn  15.1947     74.54   5.27
Ga  20.3069     49.223  5.38
Ge  23.9148     59.128  4.99
As  22.5890     68.285  4.22
Se  29.7437     47.070  4.44
Br  39.4470     22.415  4.87
Kr  65.6576     0.671   9.86
Rb  90.8087     2.787   5.80
Sr  54.5272     11.256  3.49
Y   32.8442     41.593  3.02
Zr  23.3850     93.684  3.21
Nb  18.1368     171.270 3.55
Mo  15.7862     258.928 4.33
Tc  14.4366     299.149 4.46
Ru  13.7619     312.502 4.95
Rh  14.0396     257.824 5.32
Pd  15.3101     168.629 5.56
Ag  17.8471     90.148  5.42
Cd  22.8354     44.06   6.97
In  27.4710     34.937  4.78
Sn  36.8166     36.030  4.64
Sb  31.7296     50.367  4.52
Te  34.9765     44.787  4.69
I   50.2333     18.654  5.05
Xe  86.6814     0.548   6.34
Cs  117.080     1.982   2.14
Ba  63.1401     8.677   3.77
Lu  29.0544     46.384  2.94
Hf  22.5325     107.004 3.50
Ta  18.2856     195.147 3.71
W   16.1394     301.622 4.28
Re  14.9580     362.850 4.52
Os  14.2802     397.259 4.84
Ir  14.5004     347.680 5.18
Pt  15.6420     248.711 5.46
Au  17.9745     139.109 5.76
Hg  29.6124     8.05    8.90
Tl  31.3902     26.865  5.49
Pb  32.0028     39.544  4.53
Bi  36.9047     42.630  4.70
Po  37.5869     45.458  4.93
Rn  92.6852     0.564   8.62