OPIUM generated Ta potential 73.00000 13.00000 050620 zatom,zion,pspdat 6 11 3 3 1155 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 - 13.000000000 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 1155 1.013084867359809e+00 1 2.392722755946373e-05 1.715786506590052e-05 -1.982367250483180e+00 2 2.424031215836729e-05 1.738237345532838e-05 -1.982367284561042e+00 3 2.455749342771989e-05 1.760981950728741e-05 -1.982367318405222e+00 4 2.487882497191099e-05 1.784024166070352e-05 -1.982367374911682e+00 5 2.520436109673635e-05 1.807367885747096e-05 -1.982367432795280e+00 6 2.553415681857588e-05 1.831017054903354e-05 -1.982367492250268e+00 7 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-3.136250472892383e-01 1107 4.199314879188042e+01 0.000000000000000e+00 -3.095743085241947e-01 1108 4.254262357384290e+01 0.000000000000000e+00 -3.055758885541084e-01 1109 4.309928816044491e+01 0.000000000000000e+00 -3.016291116364879e-01 1110 4.366323662932653e+01 0.000000000000000e+00 -2.977333107566404e-01 1111 4.423456428912122e+01 0.000000000000000e+00 -2.938878275149450e-01 1112 4.481336769556331e+01 0.000000000000000e+00 -2.900920120155809e-01 1113 4.539974466780612e+01 0.000000000000000e+00 -2.863452227566946e-01 1114 4.599379430495355e+01 0.000000000000000e+00 -2.826468265219835e-01 1115 4.659561700280822e+01 0.000000000000000e+00 -2.789961982736814e-01 1116 4.720531447083842e+01 0.000000000000000e+00 -2.753927210469255e-01 1117 4.782298974936742e+01 0.000000000000000e+00 -2.718357858454878e-01 1118 4.844874722698740e+01 0.000000000000000e+00 -2.683247915388535e-01 1119 4.908269265820145e+01 0.000000000000000e+00 -2.648591447606282e-01 1120 4.972493318129629e+01 0.000000000000000e+00 -2.614382598082579e-01 1121 5.037557733644891e+01 0.000000000000000e+00 -2.580615585440434e-01 1122 5.103473508407015e+01 0.000000000000000e+00 -2.547284702974345e-01 1123 5.170251782338821e+01 0.000000000000000e+00 -2.514384317685841e-01 1124 5.237903841127550e+01 0.000000000000000e+00 -2.481908869331500e-01 1125 5.306441118132138e+01 0.000000000000000e+00 -2.449852869483264e-01 1126 5.375875196315534e+01 0.000000000000000e+00 -2.418210900600858e-01 1127 5.446217810202211e+01 0.000000000000000e+00 -2.386977615116228e-01 1128 5.517480847861336e+01 0.000000000000000e+00 -2.356147734529792e-01 1129 5.589676352915888e+01 0.000000000000000e+00 -2.325716048518350e-01 1130 5.662816526578054e+01 0.000000000000000e+00 -2.295677414054537e-01 1131 5.736913729711263e+01 0.000000000000000e+00 -2.266026754537633e-01 1132 5.811980484919202e+01 0.000000000000000e+00 -2.236759058935609e-01 1133 5.888029478662168e+01 0.000000000000000e+00 -2.207869380938249e-01 1134 5.965073563401108e+01 0.000000000000000e+00 -2.179352838121209e-01 1135 6.043125759769715e+01 0.000000000000000e+00 -2.151204611120883e-01 1136 6.122199258774948e+01 0.000000000000000e+00 -2.123419942819911e-01 1137 6.202307424026339e+01 0.000000000000000e+00 -2.095994137543220e-01 1138 6.283463793994483e+01 0.000000000000000e+00 -2.068922560264444e-01 1139 6.365682084299063e+01 0.000000000000000e+00 -2.042200635822587e-01 1140 6.448976190026829e+01 0.000000000000000e+00 -2.015823848148820e-01 1141 6.533360188079897e+01 0.000000000000000e+00 -1.989787739503246e-01 1142 6.618848339554792e+01 0.000000000000000e+00 -1.964087909721531e-01 1143 6.705455092152559e+01 0.000000000000000e+00 -1.938720015471283e-01 1144 6.793195082620531e+01 0.000000000000000e+00 -1.913679769517990e-01 1145 6.882083139225928e+01 0.000000000000000e+00 -1.888962940000488e-01 1146 6.972134284261877e+01 0.000000000000000e+00 -1.864565349715762e-01 1147 7.063363736586221e+01 0.000000000000000e+00 -1.840482875412983e-01 1148 7.155786914193537e+01 0.000000000000000e+00 -1.816711447096676e-01 1149 7.249419436820817e+01 0.000000000000000e+00 -1.793247047338878e-01 1150 7.344277128587240e+01 0.000000000000000e+00 -1.770085710600181e-01 1151 7.440376020668482e+01 0.000000000000000e+00 -1.747223522559551e-01 1152 7.537732354006033e+01 0.000000000000000e+00 -1.724656619452795e-01 1153 7.636362582051943e+01 0.000000000000000e+00 -1.702381187419575e-01 1154 7.736283373549502e+01 0.000000000000000e+00 -1.680393461858862e-01 1155 7.837511615350294e+01 0.000000000000000e+00 -1.658689726792701e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Ta 14 # norb: number of orbitals 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 -6.0 430 14.0 -1.9 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 [Pseudo] 4 1.75 1.77 1.80 1.75 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [XC] gga [Configs] 5 # 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 600 1.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 2.00 -1.0 600 2.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 3.00 -1.0 600 2.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.61 1.42 ############################################################