OPIUM generated Pt potential 78.00000 10.00000 050426 zatom,zion,pspdat 6 11 3 3 1157 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 - 10.000000000 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 1157 1.013084867359809e+00 1 2.340463103883152e-05 3.146775806713470e-07 1.729683814494435e+01 2 2.371087753157990e-05 3.187950951123478e-07 1.729684440027652e+01 3 2.402113121906530e-05 3.229664866851266e-07 1.729685061213320e+01 4 2.433544453489934e-05 3.271924603648629e-07 1.729686108005205e+01 5 2.465387059878049e-05 3.314737303512450e-07 1.729687173810734e+01 6 2.497646322547144e-05 3.358110201891764e-07 1.729688238766741e+01 7 2.530327693389388e-05 3.402050628910475e-07 1.729689328790591e+01 8 2.563436695634240e-05 3.446566010606256e-07 1.729690489731950e+01 9 2.596978924781881e-05 3.491663870185479e-07 1.729691660136111e+01 10 2.630960049548872e-05 3.537351829294748e-07 1.729692857920414e+01 11 2.665385812826176e-05 3.583637609308883e-07 1.729694070289911e+01 12 2.700262032649724e-05 3.630529032635944e-07 1.729695312072697e+01 13 2.735594603183674e-05 3.678034024039197e-07 1.729696646751107e+01 14 2.771389495716542e-05 3.726160611976369e-07 1.729697964566654e+01 15 2.807652759670362e-05 3.774916929956569e-07 1.729699314370210e+01 16 2.844390523623050e-05 3.824311217914831e-07 1.729700751641232e+01 17 2.881608996344156e-05 3.874351823604634e-07 1.729702179157217e+01 18 2.919314467844152e-05 3.925047204008789e-07 1.729703639256189e+01 19 2.957513310437465e-05 3.976405926768643e-07 1.729705133071652e+01 20 2.996211979819409e-05 4.028436671632038e-07 1.729706702828731e+01 21 3.035417016157217e-05 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-2.531335004990908e-01 1105 4.002176185144833e+01 0.000000000000000e+00 -2.498640623848026e-01 1106 4.054544129678047e+01 0.000000000000000e+00 -2.466368518917577e-01 1107 4.107597301819377e+01 0.000000000000000e+00 -2.434513236137024e-01 1108 4.161344667681193e+01 0.000000000000000e+00 -2.403069391887756e-01 1109 4.215795310696250e+01 0.000000000000000e+00 -2.372031672085254e-01 1110 4.270958433152816e+01 0.000000000000000e+00 -2.341394831281000e-01 1111 4.326843357749878e+01 0.000000000000000e+00 -2.311153691775978e-01 1112 4.383459529172706e+01 0.000000000000000e+00 -2.281303142745636e-01 1113 4.440816515689022e+01 0.000000000000000e+00 -2.251838139376140e-01 1114 4.498924010766063e+01 0.000000000000000e+00 -2.222753702011791e-01 1115 4.557791834708797e+01 0.000000000000000e+00 -2.194044915313451e-01 1116 4.617429936319582e+01 0.000000000000000e+00 -2.165706927427838e-01 1117 4.677848394579535e+01 0.000000000000000e+00 -2.137734949167553e-01 1118 4.739057420351904e+01 0.000000000000000e+00 -2.110124253201692e-01 1119 4.801067358107728e+01 0.000000000000000e+00 -2.082870173256923e-01 1120 4.863888687674076e+01 0.000000000000000e+00 -2.055968103328867e-01 1121 4.927532026005167e+01 0.000000000000000e+00 -2.029413496903676e-01 1122 4.992008128976656e+01 0.000000000000000e+00 -2.003201866189662e-01 1123 5.057327893203404e+01 0.000000000000000e+00 -1.977328781358849e-01 1124 5.123502357881043e+01 0.000000000000000e+00 -1.951789869798315e-01 1125 5.190542706651585e+01 0.000000000000000e+00 -1.926580815371230e-01 1126 5.258460269493545e+01 0.000000000000000e+00 -1.901697357687391e-01 1127 5.327266524636694e+01 0.000000000000000e+00 -1.877135291383225e-01 1128 5.396973100501916e+01 0.000000000000000e+00 -1.852890465411066e-01 1129 5.467591777666441e+01 0.000000000000000e+00 -1.828958782337620e-01 1130 5.539134490854789e+01 0.000000000000000e+00 -1.805336197651489e-01 1131 5.611613330955768e+01 0.000000000000000e+00 -1.782018719079635e-01 1132 5.685040547065860e+01 0.000000000000000e+00 -1.759002405912682e-01 1133 5.759428548559353e+01 0.000000000000000e+00 -1.736283368338925e-01 1134 5.834789907185549e+01 0.000000000000000e+00 -1.713857766786940e-01 1135 5.911137359193425e+01 0.000000000000000e+00 -1.691721811276688e-01 1136 5.988483807484084e+01 0.000000000000000e+00 -1.669871760779004e-01 1137 6.066842323791377e+01 0.000000000000000e+00 -1.648303922583348e-01 1138 6.146226150891063e+01 0.000000000000000e+00 -1.627014651673731e-01 1139 6.226648704838862e+01 0.000000000000000e+00 -1.606000350112700e-01 1140 6.308123577237805e+01 0.000000000000000e+00 -1.585257466433273e-01 1141 6.390664537535246e+01 0.000000000000000e+00 -1.564782495038740e-01 1142 6.474285535349942e+01 0.000000000000000e+00 -1.544571975610200e-01 1143 6.559000702829526e+01 0.000000000000000e+00 -1.524622492521771e-01 1144 6.644824357038945e+01 0.000000000000000e+00 -1.504930674263327e-01 1145 6.731771002380027e+01 0.000000000000000e+00 -1.485493192870715e-01 1146 6.819855333042780e+01 0.000000000000000e+00 -1.466306763363315e-01 1147 6.909092235488731e+01 0.000000000000000e+00 -1.447368143188875e-01 1148 6.999496790966788e+01 0.000000000000000e+00 -1.428674131675511e-01 1149 7.091084278061997e+01 0.000000000000000e+00 -1.410221569490782e-01 1150 7.183870175277666e+01 0.000000000000000e+00 -1.392007338107761e-01 1151 7.277870163651262e+01 0.000000000000000e+00 -1.374028359277993e-01 1152 7.373100129404551e+01 0.000000000000000e+00 -1.356281594511262e-01 1153 7.469576166628401e+01 0.000000000000000e+00 -1.338764044562086e-01 1154 7.567314580002724e+01 0.000000000000000e+00 -1.321472748922829e-01 1155 7.666331887552009e+01 0.000000000000000e+00 -1.304404785323372e-01 1156 7.766644823436901e+01 0.000000000000000e+00 -1.287557269237245e-01 1157 7.868270340782321e+01 0.000000000000000e+00 -1.270927353394129e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Pt #chemical symbol (max. 2 characters) 15 # norb: number of orbitals # reference configuration 100 2.00 -643.0 # nlm occ eigen(- means auto-generate) 200 2.00 -77.4 210 6.00 -68.4 300 2.00 -10.0 310 6.00 -6.0 320 10.0 -6.4 400 2.00 -6.4 410 6.00 -6.0 500 2.00 -2.4 510 6.00 -2.0 420 10.0 -6.0 430 14.0 -6.4 600 1.50 -1.0 610 0.00 -1.0 520 8.00 -1.0 [Pseudo] 3 2.28 2.28 2.22 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 3 # 600 1.00 -1.0 610 0.00 -1.0 520 8.00 -1.0 # number of valence configurations # 600 2.00 -1.0 610 0.00 -1.0 520 8.00 -1.0 # 600 0.00 -1.0 610 0.00 -1.0 520 8.00 -1.0 # number of valence configurations # [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.95 -1.7 ############################################################