OPIUM generated Rh potential 45.00000 9.00000 050216 zatom,zion,pspdat 6 11 3 3 1143 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 - 9.000000000 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 1143 1.013084867359809e+00 1 2.811442217672498e-05 5.162460924361531e-07 1.905185783172403e+01 2 2.848229566180511e-05 5.230011041730550e-07 1.905185787097487e+01 3 2.885498272264269e-05 5.298445043462189e-07 1.905185791087128e+01 4 2.923254634423806e-05 5.367774495067558e-07 1.905185795142335e+01 5 2.961505033574189e-05 5.438011113391057e-07 1.905185799264143e+01 6 3.000255934123914e-05 5.509166768590444e-07 1.905185803453611e+01 7 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0.000000000000000e+00 -1.560548776012214e-01 1120 5.842665058850373e+01 0.000000000000000e+00 -1.540392938726985e-01 1121 5.919115556173220e+01 0.000000000000000e+00 -1.520497431514685e-01 1122 5.996566398113129e+01 0.000000000000000e+00 -1.500858891987242e-01 1123 6.075030674046728e+01 0.000000000000000e+00 -1.481474001184734e-01 1124 6.154521644623412e+01 0.000000000000000e+00 -1.462339483014475e-01 1125 6.235052744006383e+01 0.000000000000000e+00 -1.443452103697358e-01 1126 6.316637582143120e+01 0.000000000000000e+00 -1.424808671221322e-01 1127 6.399289947065448e+01 0.000000000000000e+00 -1.406406034801904e-01 1128 6.483023807219759e+01 0.000000000000000e+00 -1.388241084349750e-01 1129 6.567853313827713e+01 0.000000000000000e+00 -1.370310749944999e-01 1130 6.653792803277831e+01 0.000000000000000e+00 -1.352612001318461e-01 1131 6.740856799548375e+01 0.000000000000000e+00 -1.335141847339493e-01 1132 6.829060016661931e+01 0.000000000000000e+00 -1.317897335510493e-01 1133 6.918417361172129e+01 0.000000000000000e+00 -1.300875551467916e-01 1134 7.008943934682866e+01 0.000000000000000e+00 -1.284073618489748e-01 1135 7.100655036400529e+01 0.000000000000000e+00 -1.267488697009324e-01 1136 7.193566165719591e+01 0.000000000000000e+00 -1.251117984135440e-01 1137 7.287693024842042e+01 0.000000000000000e+00 -1.234958713178657e-01 1138 7.383051521431105e+01 0.000000000000000e+00 -1.219008153183722e-01 1139 7.479657771299668e+01 0.000000000000000e+00 -1.203263608468032e-01 1140 7.577528101133889e+01 0.000000000000000e+00 -1.187722418166058e-01 1141 7.676679051252451e+01 0.000000000000000e+00 -1.172381955779648e-01 1142 7.777127378401929e+01 0.000000000000000e+00 -1.157239628734145e-01 1143 7.878890058588658e+01 0.000000000000000e+00 -1.142292877940242e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Rh 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 0.00 -0.1 # reference configuration 510 0.00 -0.1 420 8.00 -1.4 # reference configuration [Pseudo] 3 2.26 2.27 2.21 opt [Optinfo] 6.90 10 # rc[a.u.] qc[sqrt(Ry)] Nb 6.90 10 7.07 10 [XC] gga [Configs] 3 # number of valence configurations # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 8.00 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 8.00 -0.4 # test configuration # 500 2.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.88 -3.50 ############################################################