OPIUM generated Bi potential 83.00000 15.00000 050217 zatom,zion,pspdat 6 2 3 3 1158 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000 0.00000 0.00000 rchrg,fchrg,qchrg 5 --- reserved for future features 6 --- reserved for future features 7 --- Here follows the cpi file in the fhi98pp format - 15.000000000 4 0.0000 0.0000 0.0000 0.0000 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 0.0000 .00e+00 .00e+00 1158 1.013084867359809e+00 1 2.292489222020055e-05 6.205219035125241e-07 1.046438601281486e+01 2 2.322486139413980e-05 6.286413503773396e-07 1.046438601354321e+01 3 2.352875562493207e-05 6.368670391299417e-07 1.046438601429069e+01 4 2.383662627142567e-05 6.452003599314406e-07 1.046438601505782e+01 5 2.414852536449262e-05 6.536427211330243e-07 1.046438601584530e+01 6 2.446450561582199e-05 6.621955495139734e-07 1.046438601665340e+01 7 2.478462042682833e-05 6.708602905227902e-07 1.046438601748276e+01 8 2.510892389767659e-05 6.796384085214837e-07 1.046438601833403e+01 9 2.543747083642523e-05 6.885313870330505e-07 1.046438601920769e+01 10 2.577031676828887e-05 6.975407289921928e-07 1.046438602010436e+01 11 2.610751794502219e-05 7.066679569993200e-07 1.046438602102466e+01 12 2.644913135442665e-05 7.159146135778706e-07 1.046438602196925e+01 13 2.679521472998149e-05 7.252822614350033e-07 1.046438602293863e+01 14 2.714582656060090e-05 7.347724837256984e-07 1.046438602393362e+01 15 2.750102610051875e-05 7.443868843203152e-07 1.046438602495490e+01 16 2.786087337930268e-05 7.541270880756495e-07 1.046438602600288e+01 17 2.822542921199930e-05 7.639947411095396e-07 1.046438602707863e+01 18 2.859475520941199e-05 7.739915110790640e-07 1.046438602818268e+01 19 2.896891378851336e-05 7.841190874623798e-07 1.046438602931578e+01 20 2.934796818299381e-05 7.943791818442483e-07 1.046438603047862e+01 21 2.973198245394818e-05 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-2.365341798873649e-01 1143 6.424556915044346e+01 0.000000000000000e+00 -2.334791363568527e-01 1144 6.508621390123245e+01 0.000000000000000e+00 -2.304635513560878e-01 1145 6.593785837708224e+01 0.000000000000000e+00 -2.274869152440276e-01 1146 6.680064650793624e+01 0.000000000000000e+00 -2.245487249620844e-01 1147 6.767472410704207e+01 0.000000000000000e+00 -2.216484839491076e-01 1148 6.856023889559440e+01 0.000000000000000e+00 -2.187857020574630e-01 1149 6.945734052770007e+01 0.000000000000000e+00 -2.159598954701972e-01 1150 7.036618061567012e+01 0.000000000000000e+00 -2.131705866192714e-01 1151 7.128691275564253e+01 0.000000000000000e+00 -2.104173041048508e-01 1152 7.221969255354038e+01 0.000000000000000e+00 -2.076995826156375e-01 1153 7.316467765136966e+01 0.000000000000000e+00 -2.050169628502313e-01 1154 7.412202775386100e+01 0.000000000000000e+00 -2.023689914395070e-01 1155 7.509190465546037e+01 0.000000000000000e+00 -1.997552208699938e-01 1156 7.607447226767249e+01 0.000000000000000e+00 -1.971752094082443e-01 1157 7.706989664676246e+01 0.000000000000000e+00 -1.946285210261809e-01 1158 7.807834602181954e+01 0.000000000000000e+00 -1.921147253274057e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Bi 15 100 2.00 - 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 320 10.0 - 400 2.00 - 410 6.00 - 500 2.00 - 510 6.00 - 420 10.0 - 430 14.0 - 600 2.00 - 610 0.00 - 520 10.0 - [Pseudo] 3 1.85 1.99 1.93 opt [Optinfo] 7.05 10 6.52 10 7.07 10 [XC] lda # lda(PZ) or gga(PBE) [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of aug. operators au 0.1 1.445 2.05 # unit(gp or au) left right height(Ry) [Configs] 4 # number of valence configurations # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 1.00 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 610 2.00 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 610 3.00 -1.0 520 10.00 -1.0 ############################################################