OPIUM generated La potential 57.00000 11.00000 050216 zatom,zion,pspdat 6 2 3 3 1149 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 - 11.000000000 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 1149 1.013084867359809e+00 1 2.598414203059447e-05 1.452145232791614e-06 4.735610975152555e+01 2 2.632414108252325e-05 1.471146361026475e-06 4.735610973632177e+01 3 2.666858897694896e-05 1.490396116522931e-06 4.735610972071770e+01 4 2.701754392638561e-05 1.509897752536476e-06 4.735610970470248e+01 5 2.737106490505018e-05 1.529654564891050e-06 4.735610968826541e+01 6 2.772921165882949e-05 1.549669892536044e-06 4.735610967139522e+01 7 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0.000000000000000e+00 -2.118068299260711e-01 1118 5.261366474748510e+01 0.000000000000000e+00 -2.090711615089651e-01 1119 5.330210757201940e+01 0.000000000000000e+00 -2.063708266157637e-01 1120 5.399955857959755e+01 0.000000000000000e+00 -2.037053688834428e-01 1121 5.470613564109982e+01 0.000000000000000e+00 -2.010743378433018e-01 1122 5.542195816973133e+01 0.000000000000000e+00 -1.984772888448327e-01 1123 5.614714714120316e+01 0.000000000000000e+00 -1.959137829805734e-01 1124 5.688182511417759e+01 0.000000000000000e+00 -1.933833870119313e-01 1125 5.762611625098045e+01 0.000000000000000e+00 -1.908856732959658e-01 1126 5.838014633858546e+01 0.000000000000000e+00 -1.884202197131137e-01 1127 5.914404280987210e+01 0.000000000000000e+00 -1.859866095958513e-01 1128 5.991793476516214e+01 0.000000000000000e+00 -1.835844316582768e-01 1129 6.070195299403798e+01 0.000000000000000e+00 -1.812132799266013e-01 1130 6.149622999744633e+01 0.000000000000000e+00 -1.788727536705385e-01 1131 6.230090001009124e+01 0.000000000000000e+00 -1.765624573355805e-01 1132 6.311609902312000e+01 0.000000000000000e+00 -1.742820004761479e-01 1133 6.394196480710610e+01 0.000000000000000e+00 -1.720309976896038e-01 1134 6.477863693533266e+01 0.000000000000000e+00 -1.698090685511197e-01 1135 6.562625680738071e+01 0.000000000000000e+00 -1.676158375493828e-01 1136 6.648496767302606e+01 0.000000000000000e+00 -1.654509340231335e-01 1137 6.735491465644880e+01 0.000000000000000e+00 -1.633139920985234e-01 1138 6.823624478075969e+01 0.000000000000000e+00 -1.612046506272811e-01 1139 6.912910699284740e+01 0.000000000000000e+00 -1.591225531256774e-01 1140 7.003365218855085e+01 0.000000000000000e+00 -1.570673477142791e-01 1141 7.095003323816104e+01 0.000000000000000e+00 -1.550386870584800e-01 1142 7.187840501225655e+01 0.000000000000000e+00 -1.530362283098005e-01 1143 7.281892440787657e+01 0.000000000000000e+00 -1.510596330479466e-01 1144 7.377175037503760e+01 0.000000000000000e+00 -1.491085672236145e-01 1145 7.473704394359589e+01 0.000000000000000e+00 -1.471827011020359e-01 1146 7.571496825046208e+01 0.000000000000000e+00 -1.452817092072527e-01 1147 7.670568856717152e+01 0.000000000000000e+00 -1.434052702671100e-01 1148 7.770937232781580e+01 0.000000000000000e+00 -1.415530671589608e-01 1149 7.872618915733928e+01 0.000000000000000e+00 -1.397247868560715e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] La 13 100 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 -6.0 420 10.0 -6.0 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 [Pseudo] 4 1.87 1.87 1.88 1.87 opt [Optinfo] 7.47 10 7.07 10 7.07 10 7.47 10 [Relativity] srl # nrl / srl / frl [Configs] 3 # number of valence configurations # 500 2.00 -2.4 # nlm occ eigen(- means auto-generate) 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 # nlm occ eigen(- means auto-generate) 510 6.00 -2.0 520 0.50 -1.0 600 1.00 -1.0 # 500 2.00 -2.4 # nlm occ eigen(- means auto-generate) 510 6.00 -2.0 520 1.00 -1.0 600 2.00 -1.0 [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.585 1.87 # unit(gp or au) left right height(Ry) ############################################################