OPIUM generated Re potential 75.00000 15.00000 050802 zatom,zion,pspdat 6 11 3 3 1156 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 1156 1.013084867359809e+00 1 2.371262202993375e-05 3.046823745477138e-05 -1.192665674830358e+01 2 2.402289854394872e-05 3.086691030091093e-05 -1.192665675020854e+01 3 2.433723498499444e-05 3.127079972837637e-05 -1.192665675210624e+01 4 2.465568447667760e-05 3.167997399544298e-05 -1.192665675517097e+01 5 2.497830083772024e-05 3.209450225353655e-05 -1.192665675828226e+01 6 2.530513859105522e-05 3.251445455892012e-05 -1.192665676148039e+01 7 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3.950775269909807e+01 0.000000000000000e+00 -3.796723168296646e-01 1104 4.002470640284991e+01 0.000000000000000e+00 -3.747685204489581e-01 1105 4.054842437724650e+01 0.000000000000000e+00 -3.699280608401928e-01 1106 4.107899513187209e+01 0.000000000000000e+00 -3.651501199541734e-01 1107 4.161650833444688e+01 0.000000000000000e+00 -3.604338903075196e-01 1108 4.216105482598151e+01 0.000000000000000e+00 -3.557785748461952e-01 1109 4.271272663612911e+01 0.000000000000000e+00 -3.511833868108072e-01 1110 4.327161699873864e+01 0.000000000000000e+00 -3.466475496036408e-01 1111 4.383782036761160e+01 0.000000000000000e+00 -3.421702966574121e-01 1112 4.441143243246493e+01 0.000000000000000e+00 -3.377508713057168e-01 1113 4.499255013510286e+01 0.000000000000000e+00 -3.333885266551520e-01 1114 4.558127168580024e+01 0.000000000000000e+00 -3.290825254590888e-01 1115 4.617769657990036e+01 0.000000000000000e+00 -3.248321399930765e-01 1116 4.678192561462986e+01 0.000000000000000e+00 -3.206366519318549e-01 1117 4.739406090613375e+01 0.000000000000000e+00 -3.164953522279560e-01 1118 4.801420590673322e+01 0.000000000000000e+00 -3.124075409918732e-01 1119 4.864246542240938e+01 0.000000000000000e+00 -3.083725273737783e-01 1120 4.927894563051571e+01 0.000000000000000e+00 -3.043896294467659e-01 1121 4.992375409772224e+01 0.000000000000000e+00 -3.004581740916069e-01 1122 5.057699979819466e+01 0.000000000000000e+00 -2.965774968829887e-01 1123 5.123879313201113e+01 0.000000000000000e+00 -2.927469419772270e-01 1124 5.190924594382029e+01 0.000000000000000e+00 -2.889658620014249e-01 1125 5.258847154174288e+01 0.000000000000000e+00 -2.852336179440684e-01 1126 5.327658471652168e+01 0.000000000000000e+00 -2.815495790470279e-01 1127 5.397370176092100e+01 0.000000000000000e+00 -2.779131226989617e-01 1128 5.467994048938053e+01 0.000000000000000e+00 -2.743236343300917e-01 1129 5.539542025792633e+01 0.000000000000000e+00 -2.707805073083402e-01 1130 5.612026198434218e+01 0.000000000000000e+00 -2.672831428368077e-01 1131 5.685458816860503e+01 0.000000000000000e+00 -2.638309498525743e-01 1132 5.759852291358780e+01 0.000000000000000e+00 -2.604233449268092e-01 1133 5.835219194603302e+01 0.000000000000000e+00 -2.570597521661695e-01 1134 5.911572263780098e+01 0.000000000000000e+00 -2.537396031154729e-01 1135 5.988924402739586e+01 0.000000000000000e+00 -2.504623366616277e-01 1136 6.067288684177358e+01 0.000000000000000e+00 -2.472273989388029e-01 1137 6.146678351843489e+01 0.000000000000000e+00 -2.440342432348238e-01 1138 6.227106822780770e+01 0.000000000000000e+00 -2.408823298987766e-01 1139 6.308587689592219e+01 0.000000000000000e+00 -2.377711262498055e-01 1140 6.391134722738257e+01 0.000000000000000e+00 -2.347001064870889e-01 1141 6.474761872863957e+01 0.000000000000000e+00 -2.316687516009775e-01 1142 6.559483273156744e+01 0.000000000000000e+00 -2.286765492852803e-01 1143 6.645313241734885e+01 0.000000000000000e+00 -2.257229938506851e-01 1144 6.732266284067370e+01 0.000000000000000e+00 -2.228075861392932e-01 1145 6.820357095425305e+01 0.000000000000000e+00 -2.199298334402625e-01 1146 6.909600563365478e+01 0.000000000000000e+00 -2.170892494065375e-01 1147 7.000011770246377e+01 0.000000000000000e+00 -2.142853539726556e-01 1148 7.091605995777154e+01 0.000000000000000e+00 -2.115176732736148e-01 1149 7.184398719599923e+01 0.000000000000000e+00 -2.087857395647900e-01 1150 7.278405623905871e+01 0.000000000000000e+00 -2.060890911428817e-01 1151 7.373642596085568e+01 0.000000000000000e+00 -2.034272722678886e-01 1152 7.470125731413985e+01 0.000000000000000e+00 -2.007998330860854e-01 1153 7.567871335770634e+01 0.000000000000000e+00 -1.982063295539968e-01 1154 7.666895928395293e+01 0.000000000000000e+00 -1.956463233633530e-01 1155 7.767216244679807e+01 0.000000000000000e+00 -1.931193818670148e-01 1156 7.868849238996395e+01 0.000000000000000e+00 -1.906250780058549e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Re 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 1.83 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [XC] gga [Configs] 7 # 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 2.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 2.00 -1.0 600 1.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 3.00 -1.0 600 2.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 4.00 -1.0 600 2.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 5.00 -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 2.08 ############################################################