OPIUM generated Nb potential 41.00000 13.00000 050427 zatom,zion,pspdat 6 11 3 3 1140 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 1140 1.013084867359809e+00 1 2.900049301676267e-05 1.135012486610798e-05 1.025114871934364e+01 2 2.937996062125608e-05 1.149863974633722e-05 1.025114496702440e+01 3 2.976439350902163e-05 1.164909792414837e-05 1.025114124516472e+01 4 3.015385665013234e-05 1.180152482733542e-05 1.025113493763594e+01 5 3.054841586478603e-05 1.195594621641181e-05 1.025112846345875e+01 6 3.094813783442904e-05 1.211238818896400e-05 1.025112181715917e+01 7 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0.000000000000000e+00 -2.301893805895316e-01 1116 5.721420876127271e+01 0.000000000000000e+00 -2.272162856300736e-01 1117 5.796284909401038e+01 0.000000000000000e+00 -2.242815907636839e-01 1118 5.872128528620214e+01 0.000000000000000e+00 -2.213848000199450e-01 1119 5.948964551536960e+01 0.000000000000000e+00 -2.185254238343268e-01 1120 6.026805963622027e+01 0.000000000000000e+00 -2.157029789654482e-01 1121 6.105665920259327e+01 0.000000000000000e+00 -2.129169884134088e-01 1122 6.185557748969227e+01 0.000000000000000e+00 -2.101669813391742e-01 1123 6.266494951660928e+01 0.000000000000000e+00 -2.074524929850037e-01 1124 6.348491206914336e+01 0.000000000000000e+00 -2.047730645959043e-01 1125 6.431560372291725e+01 0.000000000000000e+00 -2.021282433421017e-01 1126 6.515716486679766e+01 0.000000000000000e+00 -1.995175822425087e-01 1127 6.600973772662091e+01 0.000000000000000e+00 -1.969406400891858e-01 1128 6.687346638922953e+01 0.000000000000000e+00 -1.943969813727758e-01 1129 6.774849682682326e+01 0.000000000000000e+00 -1.918861762089013e-01 1130 6.863497692162868e+01 0.000000000000000e+00 -1.894078002655139e-01 1131 6.953305649089175e+01 0.000000000000000e+00 -1.869614346911802e-01 1132 7.044288731219717e+01 0.000000000000000e+00 -1.845466660442956e-01 1133 7.136462314911925e+01 0.000000000000000e+00 -1.821630862232114e-01 1134 7.229841977720824e+01 0.000000000000000e+00 -1.798102923972647e-01 1135 7.324443501031679e+01 0.000000000000000e+00 -1.774878869386991e-01 1136 7.420282872727095e+01 0.000000000000000e+00 -1.751954773554644e-01 1137 7.517376289888992e+01 0.000000000000000e+00 -1.729326762248850e-01 1138 7.615740161535963e+01 0.000000000000000e+00 -1.706991011281840e-01 1139 7.715391111396433e+01 0.000000000000000e+00 -1.684943745858541e-01 1140 7.816345980718104e+01 0.000000000000000e+00 -1.663181239938622e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Nb # chemical symbol (max. 2 characters) 10 # norb: number of orbitals 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 420 0.00 -1.4 # reference configuration 500 0.00 -0.4 # reference configuration [Pseudo] 4 1.59 1.73 1.80 1.74 opt [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [XC] gga [Configs] 4 # number of valence configurations # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 3.00 -1.4 # reference configuration 500 2.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 2.00 -1.4 # reference configuration 500 1.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 2.00 -1.4 # reference configuration 500 0.10 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 0.10 -1.4 # reference configuration 500 0.10 -0.4 # reference configuration [KBdesign] s # local orbital [0..lmax] 1 # number of boxes au 0.1 1.53 1.37 #start end height ############################################################