-------------------- # Delta values of summary.txt with respect to /gpfs/stfc/local/SCD/jpf02/jxj49-jpf02/deltaCodes/WIEN2k.txt (in meV/atom) # (71 elements of 71 included) # calculated with calcDelta.py version 3.0 # from left to right: Delta [meV/atom] - relative Delta [%] - Delta1 [meV/atom] -------------------- H 1.445 138.8 24.732 He 0.103 116.7 19.908 Li 0.094 6.6 1.003 Be 0.303 6.2 0.934 B 1.396 16.0 2.428 C 3.412 27.4 4.176 N 14.757 148.0 27.254 O 2.977 61.0 9.501 F 19.904 161.9 83.064 Ne 0.042 24.6 3.821 Na 0.770 52.2 8.070 Mg 0.347 8.2 1.251 Al 0.480 7.3 1.116 Si 0.299 3.2 0.492 P 0.103 1.4 0.211 S 1.432 19.6 2.990 Cl 0.352 9.3 1.411 Ar 0.253 105.7 17.504 K 5.266 185.0 49.538 Ca 0.346 9.3 1.406 Sc 0.689 10.1 1.530 Ti 0.168 1.7 0.257 V 0.188 1.5 0.229 Cr 2.131 19.0 2.928 Mn 0.185 2.7 0.411 Fe 0.153 1.3 0.206 Co 1.041 8.7 1.330 Ni 0.991 9.0 1.367 Cu 0.625 7.3 1.114 Zn 0.301 5.2 0.796 Ga 0.106 2.1 0.318 Ge 0.412 5.7 0.873 As 1.467 18.5 2.821 Se 1.484 20.6 3.153 Br 0.866 19.1 2.915 Kr 0.301 110.3 18.774 Rb 10.120 167.0 88.660 Sr 1.156 36.8 5.641 Y 2.658 37.7 5.758 Zr 1.358 12.0 1.828 Nb 1.997 12.6 1.913 Mo 1.017 4.9 0.741 Tc 0.946 4.3 0.655 Ru 0.379 1.7 0.264 Rh 0.359 1.9 0.297 Pd 0.465 3.5 0.537 Ag 0.462 5.6 0.857 Cd 2.040 38.3 5.953 In 0.336 6.8 1.037 Sn 0.121 1.8 0.272 Sb 0.436 5.4 0.816 Te 0.244 3.1 0.467 I 0.778 16.2 2.475 Xe 0.278 99.0 16.179 Cs 34.575 128.2 236.187 Ba 9.433 183.7 46.989 Lu 1.720 24.8 3.775 Hf 2.416 19.5 2.961 Ta 0.358 2.0 0.300 W 2.279 9.1 1.391 Re 0.612 2.2 0.336 Os 0.208 0.7 0.109 Ir 0.385 1.5 0.229 Pt 0.289 1.5 0.223 Au 0.141 1.1 0.168 Hg 0.231 17.6 2.741 Tl 0.351 8.2 1.250 Pb 0.274 4.2 0.648 Bi 0.470 5.9 0.895 Po 0.084 1.0 0.147 Rn 0.237 79.7 12.864 -------------------- np.mean 2.034 32.4 10.499 np.std 5.054 49.7 31.539 np.max 34.575 185.0 236.187 (Cs, K, Cs) np.min 0.042 0.7 0.109 (Ne, Os, Os) --------------------