OPIUM generated Ru potential 44.00000 8.00000 050427 zatom,zion,pspdat 6 11 3 3 1142 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 - 8.000000000 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 1142 1.013084867359809e+00 1 2.832581674713524e-05 8.103522970636456e-07 1.039850865590434e+01 2 2.869645630212977e-05 8.209556494766427e-07 1.039851024302266e+01 3 2.907194562653970e-05 8.316977453531649e-07 1.039851181718052e+01 4 2.945234817895455e-05 8.425804001331711e-07 1.039851447010536e+01 5 2.983772824831109e-05 8.536054530114162e-07 1.039851719151014e+01 6 3.022815096475827e-05 8.647747672482854e-07 1.039852000815586e+01 7 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0.000000000000000e+00 -1.324140475609324e-01 1123 6.120709311562261e+01 0.000000000000000e+00 -1.307038056012182e-01 1124 6.200797981052013e+01 0.000000000000000e+00 -1.290156528957381e-01 1125 6.281934600159050e+01 0.000000000000000e+00 -1.273493041426673e-01 1126 6.364132881165126e+01 0.000000000000000e+00 -1.257044777251003e-01 1127 6.447406715775371e+01 0.000000000000000e+00 -1.240808956634577e-01 1128 6.531770177466034e+01 0.000000000000000e+00 -1.224782835685067e-01 1129 6.617237523862933e+01 0.000000000000000e+00 -1.208963705949889e-01 1130 6.703823199151030e+01 0.000000000000000e+00 -1.193348893958468e-01 1131 6.791541836515533e+01 0.000000000000000e+00 -1.177935760770411e-01 1132 6.880408260614934e+01 0.000000000000000e+00 -1.162721701529526e-01 1133 6.970437490086414e+01 0.000000000000000e+00 -1.147704145023589e-01 1134 7.061644740084034e+01 0.000000000000000e+00 -1.132880553249808e-01 1135 7.154045424850128e+01 0.000000000000000e+00 -1.118248420985892e-01 1136 7.247655160320340e+01 0.000000000000000e+00 -1.103805275366662e-01 1137 7.342489766762769e+01 0.000000000000000e+00 -1.089548675466132e-01 1138 7.438565271451614e+01 0.000000000000000e+00 -1.075476211884987e-01 1139 7.535897911375841e+01 0.000000000000000e+00 -1.061585506343388e-01 1140 7.634504135983255e+01 0.000000000000000e+00 -1.047874211279037e-01 1141 7.734400609960510e+01 0.000000000000000e+00 -1.034340009450435e-01 1142 7.835604216049484e+01 0.000000000000000e+00 -1.020980613545256e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Ru 11 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 6.00 -13.0 # reference configuration 320 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 500 0.50 -0.1 # reference configuration 510 0.00 -0.1 420 7.00 -1.4 # reference configuration [Pseudo] 3 2.24 2.28 2.20 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 4 # number of valence configurations # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration # 500 1.50 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 6.00 -0.4 # test configuration # 500 0.30 -0.4 # test configuration 510 0.20 -0.4 # test configuration 420 5.50 -0.4 # test configuration [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.90 -3.05 ############################################################