-------------------- # Delta values of Delta-in.txt with respect to WIEN2k.txt (in meV/atom) # (71 elements of 71 included) # calculated with calcDelta.py version 3.1 # from left to right: Delta [meV/atom] - relative Delta [%] - Delta1 [meV/atom] -------------------- H 0.128 14.2 2.148 He 0.297 184.7 50.465 Li 0.836 56.5 8.747 Be 1.550 31.1 4.737 B 0.328 3.8 0.575 C 0.883 7.1 1.085 N 0.787 9.8 1.485 O 3.356 67.6 10.604 F 1.116 33.8 5.171 Ne 0.068 39.5 6.286 Na 0.433 29.1 4.432 Mg 1.322 31.3 4.787 Al 2.167 33.4 5.123 Si 1.400 15.1 2.305 P 0.465 6.2 0.949 S 0.906 12.2 1.866 Cl 1.328 35.1 5.380 Ar 1.195 186.5 44.284 K 0.156 11.7 1.781 Ca 0.032 0.9 0.134 Sc 0.160 2.4 0.358 Ti 1.441 14.4 2.187 V 0.830 6.5 0.986 Cr 5.467 50.3 7.890 Mn 7.404 97.8 15.631 Fe 2.517 21.7 3.325 Co 3.137 26.2 4.011 Ni 3.049 27.2 4.169 Cu 3.058 35.5 5.466 Zn 1.620 27.9 4.282 Ga 2.035 40.2 6.204 Ge 2.195 30.8 4.740 As 3.507 44.0 6.796 Se 3.407 47.4 7.321 Br 1.097 24.3 3.722 Kr 0.051 20.1 3.136 Rb 0.215 17.0 2.607 Sr 0.597 19.0 2.886 Y 0.412 5.9 0.891 Zr 0.801 7.1 1.084 Nb 1.149 7.1 1.083 Mo 2.046 9.8 1.486 Tc 1.358 6.1 0.926 Ru 6.615 29.8 4.580 Rh 5.697 30.4 4.665 Pd 4.575 34.4 5.297 Ag 2.925 34.8 5.381 Cd 2.919 50.8 7.905 In 0.698 14.0 2.124 Sn 0.216 3.2 0.483 Sb 2.995 36.9 5.673 Te 1.944 24.4 3.727 I 2.629 54.4 8.455 Xe 0.259 101.8 16.943 Cs 0.799 66.1 10.394 Ba 1.042 36.2 5.545 Lu 0.557 7.9 1.201 Hf 3.036 24.5 3.740 Ta 1.873 10.2 1.558 W 0.951 3.8 0.582 Re 1.285 4.6 0.704 Os 1.354 4.7 0.710 Ir 6.024 23.0 3.529 Pt 5.610 27.7 4.248 Au 2.770 20.9 3.223 Hg 0.303 21.0 3.311 Tl 0.527 12.3 1.882 Pb 0.338 5.2 0.796 Bi 1.394 17.3 2.645 Po 0.161 1.9 0.284 Rn 0.170 62.1 9.880 -------------------- np.mean 1.774 30.5 5.253 np.std 1.702 33.5 7.913 np.max 7.404 186.5 50.465 (Mn, Ar, He) np.min 0.032 0.9 0.134 (Ca, Ca, Ca) --------------------