OPIUM generated Pb potential 82.00000 14.00000 050214 zatom,zion,pspdat 6 11 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 - 14.000000000 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 2.301770656120274e-05 1.100892462822843e-06 5.223555564542919e+00 2 2.331889019848309e-05 1.115297494758056e-06 5.223555700843303e+00 3 2.362401478370819e-05 1.129891014628708e-06 5.223555835875198e+00 4 2.393313188365918e-05 1.144675488774561e-06 5.223556067975367e+00 5 2.424629373986169e-05 1.159653415807113e-06 5.223556308590535e+00 6 2.456355327741475e-05 1.174827327031867e-06 5.223556554595021e+00 7 2.488496411393532e-05 1.190199786876127e-06 5.223556807091616e+00 8 2.521058056861978e-05 1.205773393322396e-06 5.223557065945906e+00 9 2.554045767142395e-05 1.221550778347437e-06 5.223557330508842e+00 10 2.587465117236335e-05 1.237534608367088e-06 5.223557602953665e+00 11 2.621321755093506e-05 1.253727584686892e-06 5.223557883763135e+00 12 2.655621402566287e-05 1.270132443958619e-06 5.223558171936785e+00 13 2.690369856376737e-05 1.286751958642777e-06 5.223558464118745e+00 14 2.725572989096255e-05 1.303588937477156e-06 5.223558766686295e+00 15 2.761236750138058e-05 1.320646225951515e-06 5.223559078772851e+00 16 2.797367166762645e-05 1.337926706788478e-06 5.223559395232404e+00 17 2.833970345096419e-05 1.355433300430721e-06 5.223559725603093e+00 18 2.871052471163639e-05 1.373168965534531e-06 5.223560062140341e+00 19 2.908619811931868e-05 1.391136699469833e-06 5.223560402549897e+00 20 2.946678716371109e-05 1.409339538826745e-06 5.223560758017215e+00 21 2.985235616526797e-05 1.427780559928776e-06 5.223561121819106e+00 22 3.024297028606829e-05 1.446462879352729e-06 5.223561492408769e+00 23 3.063869554082814e-05 1.465389654455412e-06 5.223561874032550e+00 24 3.103959880805745e-05 1.484564083907239e-06 5.223562267630721e+00 25 3.144574784136257e-05 1.503989408232813e-06 5.223562670967793e+00 26 3.185721128089681e-05 1.523668910358583e-06 5.223563083977035e+00 27 3.227405866496076e-05 1.543605916167667e-06 5.223563506947705e+00 28 3.269636044175447e-05 1.563803795061936e-06 5.223563941687342e+00 29 3.312418798128334e-05 1.584265960531450e-06 5.223564391416529e+00 30 3.355761358741982e-05 1.604995870731348e-06 5.223564851822547e+00 31 3.399671051012294e-05 1.625997029066284e-06 5.223565319366075e+00 32 3.444155295781772e-05 1.647272984782512e-06 5.223565799299277e+00 33 3.489221610993661e-05 1.668827333567718e-06 5.223566298619793e+00 34 3.534877612962493e-05 1.690663718158699e-06 5.223566809137926e+00 35 3.581131017661266e-05 1.712785828956999e-06 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3.155566762354552e+01 0.000000000000000e+00 -4.436603961931004e-01 1089 3.196856934884984e+01 0.000000000000000e+00 -4.379301384190247e-01 1090 3.238687383846239e+01 0.000000000000000e+00 -4.322738918806579e-01 1091 3.281065178683755e+01 0.000000000000000e+00 -4.266907006588725e-01 1092 3.323997481345720e+01 0.000000000000000e+00 -4.211796211810637e-01 1093 3.367491547493468e+01 0.000000000000000e+00 -4.157397220616827e-01 1094 3.411554727727697e+01 0.000000000000000e+00 -4.103700839448309e-01 1095 3.456194468830744e+01 0.000000000000000e+00 -4.050697993488863e-01 1096 3.501418315025101e+01 0.000000000000000e+00 -3.998379725131368e-01 1097 3.547233909248410e+01 0.000000000000000e+00 -3.946737192463953e-01 1098 3.593648994445142e+01 0.000000000000000e+00 -3.895761667775679e-01 1099 3.640671414875168e+01 0.000000000000000e+00 -3.845444536081550e-01 1100 3.688309117439459e+01 0.000000000000000e+00 -3.795777293666547e-01 1101 3.736570153023128e+01 0.000000000000000e+00 -3.746751546648492e-01 1102 3.785462677856057e+01 0.000000000000000e+00 -3.698359009559453e-01 1103 3.834994954891311e+01 0.000000000000000e+00 -3.650591503945480e-01 1104 3.885175355201601e+01 0.000000000000000e+00 -3.603440956984436e-01 1105 3.936012359394012e+01 0.000000000000000e+00 -3.556899400121660e-01 1106 3.987514559043260e+01 0.000000000000000e+00 -3.510958967723262e-01 1107 4.039690658143648e+01 0.000000000000000e+00 -3.465611895746838e-01 1108 4.092549474580118e+01 0.000000000000000e+00 -3.420850520429287e-01 1109 4.146099941618454e+01 0.000000000000000e+00 -3.376667276991644e-01 1110 4.200351109415045e+01 0.000000000000000e+00 -3.333054698360606e-01 1111 4.255312146546367e+01 0.000000000000000e+00 -3.290005413906585e-01 1112 4.310992341558510e+01 0.000000000000000e+00 -3.247512148198046e-01 1113 4.367401104536956e+01 0.000000000000000e+00 -3.205567719771944e-01 1114 4.424547968696906e+01 0.000000000000000e+00 -3.164165039920045e-01 1115 4.482442591994418e+01 0.000000000000000e+00 -3.123297111490912e-01 1116 4.541094758758624e+01 0.000000000000000e+00 -3.082957027707369e-01 1117 4.600514381345304e+01 0.000000000000000e+00 -3.043137970999246e-01 1118 4.660711501812101e+01 0.000000000000000e+00 -3.003833211851184e-01 1119 4.721696293615648e+01 0.000000000000000e+00 -2.965036107665339e-01 1120 4.783479063330912e+01 0.000000000000000e+00 -2.926740101638761e-01 1121 4.846070252393020e+01 0.000000000000000e+00 -2.888938721655286e-01 1122 4.909480438861899e+01 0.000000000000000e+00 -2.851625579191724e-01 1123 4.973720339209984e+01 0.000000000000000e+00 -2.814794368238189e-01 1124 5.038800810133341e+01 0.000000000000000e+00 -2.778438864232365e-01 1125 5.104732850386434e+01 0.000000000000000e+00 -2.742552923007555e-01 1126 5.171527602641000e+01 0.000000000000000e+00 -2.707130479754274e-01 1127 5.239196355369149e+01 0.000000000000000e+00 -2.672165547995304e-01 1128 5.307750544751150e+01 0.000000000000000e+00 -2.637652218573957e-01 1129 5.377201756608172e+01 0.000000000000000e+00 -2.603584658655418e-01 1130 5.447561728360322e+01 0.000000000000000e+00 -2.569957110740974e-01 1131 5.518842351010290e+01 0.000000000000000e+00 -2.536763891694991e-01 1132 5.591055671152956e+01 0.000000000000000e+00 -2.503999391784450e-01 1133 5.664213893011301e+01 0.000000000000000e+00 -2.471658073730880e-01 1134 5.738329380498941e+01 0.000000000000000e+00 -2.439734471774556e-01 1135 5.813414659309665e+01 0.000000000000000e+00 -2.408223190750766e-01 1136 5.889482419034302e+01 0.000000000000000e+00 -2.377118905178017e-01 1137 5.966545515305293e+01 0.000000000000000e+00 -2.346416358358016e-01 1138 6.044616971969327e+01 0.000000000000000e+00 -2.316110361487276e-01 1139 6.123709983288396e+01 0.000000000000000e+00 -2.286195792780194e-01 1140 6.203837916169662e+01 0.000000000000000e+00 -2.256667596603458e-01 1141 6.285014312424497e+01 0.000000000000000e+00 -2.227520782621636e-01 1142 6.367252891057085e+01 0.000000000000000e+00 -2.198750424953788e-01 1143 6.450567550582927e+01 0.000000000000000e+00 -2.170351661341000e-01 1144 6.534972371377793e+01 0.000000000000000e+00 -2.142319692324625e-01 1145 6.620481618057288e+01 0.000000000000000e+00 -2.114649780435182e-01 1146 6.707109741887622e+01 0.000000000000000e+00 -2.087337249391703e-01 1147 6.794871383227904e+01 0.000000000000000e+00 -2.060377483311435e-01 1148 6.883781374004406e+01 0.000000000000000e+00 -2.033765925929745e-01 1149 6.973854740217176e+01 0.000000000000000e+00 -2.007498079830097e-01 1150 7.065106704479494e+01 0.000000000000000e+00 -1.981569505683979e-01 1151 7.157552688590506e+01 0.000000000000000e+00 -1.955975821500650e-01 1152 7.251208316141557e+01 0.000000000000000e+00 -1.930712701886566e-01 1153 7.346089415156614e+01 0.000000000000000e+00 -1.905775877314383e-01 1154 7.442212020767235e+01 0.000000000000000e+00 -1.881161133401398e-01 1155 7.539592377922551e+01 0.000000000000000e+00 -1.856864310197303e-01 1156 7.638246944134696e+01 0.000000000000000e+00 -1.832881301481148e-01 1157 7.738192392260164e+01 0.000000000000000e+00 -1.809208054067378e-01 1158 7.839445613317572e+01 0.000000000000000e+00 -1.785840567120835e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Pb 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 0.50 - 520 10.0 - [Pseudo] 3 1.79 2.00 1.82 opt [Optinfo] 6.05 10 5.52 10 7.07 10 [XC] gga # lda(PZ) or gga(PBE) [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of aug. operators au 0.1 1.785 1.6 # unit(gp or au) left right height(Ry) [Configs] 3 # 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 -1.0 610 1.00 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 610 2.00 -1.0 520 10.00 -1.0 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