OPIUM generated W potential 74.00000 14.00000 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 - 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 1155 1.013084867359809e+00 1 2.381895808023859e-05 2.168264165621505e-05 -6.312327784467617e+00 2 2.413062598736737e-05 2.196635614703218e-05 -6.312327797859998e+00 3 2.444637202772123e-05 2.225378300435896e-05 -6.312327811170722e+00 4 2.476624956313252e-05 2.254497080401993e-05 -6.312327833180043e+00 5 2.509031265366604e-05 2.283996875744787e-05 -6.312327855762057e+00 6 2.541861606675540e-05 2.313882672000072e-05 -6.312327878958391e+00 7 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5.938081911040046e+01 0.000000000000000e+00 -2.357663671491511e-01 1135 6.015780925217686e+01 0.000000000000000e+00 -2.327212405842954e-01 1136 6.094496620689829e+01 0.000000000000000e+00 -2.297154444629974e-01 1137 6.174242300596361e+01 0.000000000000000e+00 -2.267484707985587e-01 1138 6.255031442146986e+01 0.000000000000000e+00 -2.238198181653683e-01 1139 6.336877698898915e+01 0.000000000000000e+00 -2.209289916141607e-01 1140 6.419794903064339e+01 0.000000000000000e+00 -2.180755025883682e-01 1141 6.503797067848113e+01 0.000000000000000e+00 -2.152588688415539e-01 1142 6.588898389816033e+01 0.000000000000000e+00 -2.124786143559104e-01 1143 6.675113251294036e+01 0.000000000000000e+00 -2.097342692618131e-01 1144 6.762456222798922e+01 0.000000000000000e+00 -2.070253697584089e-01 1145 6.850942065500760e+01 0.000000000000000e+00 -2.043514580352343e-01 1146 6.940585733717575e+01 0.000000000000000e+00 -2.017120821948439e-01 1147 7.031402377442652e+01 0.000000000000000e+00 -1.991067961764386e-01 1148 7.123407344904936e+01 0.000000000000000e+00 -1.965351596804806e-01 1149 7.216616185162907e+01 0.000000000000000e+00 -1.939967380942813e-01 1150 7.311044650732414e+01 0.000000000000000e+00 -1.914911024185510e-01 1151 7.406708700248889e+01 0.000000000000000e+00 -1.890178291948967e-01 1152 7.503624501164390e+01 0.000000000000000e+00 -1.865765004342571e-01 1153 7.601808432479939e+01 0.000000000000000e+00 -1.841667035462610e-01 1154 7.701277087513617e+01 0.000000000000000e+00 -1.817880312694988e-01 1155 7.802047276704870e+01 0.000000000000000e+00 -1.794400816026942e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] W 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 1.79 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [XC] gga [Configs] 8 # 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 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 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 # 500 2.00 -2.4 510 6.00 -2.0 520 4.00 -1.0 600 2.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.60 1.58 ############################################################