OPIUM generated Tc potential 43.00000 15.00000 050621 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 - 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 1142 1.013084867359809e+00 1 2.854371620818945e-05 2.792961331375261e-05 -8.771702485269204e+00 2 2.891720694872964e-05 2.829506860045749e-05 -8.771702529624795e+00 3 2.929558476606992e-05 2.866530582115795e-05 -8.771702573631160e+00 4 2.967891360696199e-05 2.904038754682776e-05 -8.771702647967532e+00 5 3.006725825489232e-05 2.942037716717365e-05 -8.771702724230202e+00 6 3.046068434103072e-05 2.980533890134833e-05 -8.771702802575239e+00 7 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0.000000000000000e+00 -3.734855157213451e-01 1091 4.068771711547434e+01 0.000000000000000e+00 -3.686616272284100e-01 1092 4.122011049710376e+01 0.000000000000000e+00 -3.639000434279268e-01 1093 4.175947017551503e+01 0.000000000000000e+00 -3.591999596009003e-01 1094 4.230588730377755e+01 0.000000000000000e+00 -3.545605814219769e-01 1095 4.285945422768651e+01 0.000000000000000e+00 -3.499811248252024e-01 1096 4.342026450136959e+01 0.000000000000000e+00 -3.454608158715122e-01 1097 4.398841290309784e+01 0.000000000000000e+00 -3.409988906179345e-01 1098 4.456399545130339e+01 0.000000000000000e+00 -3.365945949884815e-01 1099 4.514710942080683e+01 0.000000000000000e+00 -3.322471846467094e-01 1100 4.573785335925687e+01 0.000000000000000e+00 -3.279559248699229e-01 1101 4.633632710378514e+01 0.000000000000000e+00 -3.237200904250064e-01 1102 4.694263179787890e+01 0.000000000000000e+00 -3.195389654458567e-01 1103 4.755686990847450e+01 0.000000000000000e+00 -3.154118433124011e-01 1104 4.817914524327458e+01 0.000000000000000e+00 -3.113380265311759e-01 1105 4.880956296829181e+01 0.000000000000000e+00 -3.073168266174491e-01 1106 4.944822962562224e+01 0.000000000000000e+00 -3.033475639788640e-01 1107 5.009525315145089e+01 0.000000000000000e+00 -2.994295678005883e-01 1108 5.075074289429368e+01 0.000000000000000e+00 -2.955621759319423e-01 1109 5.141480963347728e+01 0.000000000000000e+00 -2.917447347744954e-01 1110 5.208756559786117e+01 0.000000000000000e+00 -2.879765991716060e-01 1111 5.276912448480454e+01 0.000000000000000e+00 -2.842571322993888e-01 1112 5.345960147938145e+01 0.000000000000000e+00 -2.805857055590897e-01 1113 5.415911327384741e+01 0.000000000000000e+00 -2.769616984708512e-01 1114 5.486777808736058e+01 0.000000000000000e+00 -2.733844985688499e-01 1115 5.558571568596113e+01 0.000000000000000e+00 -2.698535012977882e-01 1116 5.631304740281199e+01 0.000000000000000e+00 -2.663681099107234e-01 1117 5.704989615870443e+01 0.000000000000000e+00 -2.629277353682153e-01 1118 5.779638648283196e+01 0.000000000000000e+00 -2.595317962387779e-01 1119 5.855264453383607e+01 0.000000000000000e+00 -2.561797186006157e-01 1120 5.931879812112737e+01 0.000000000000000e+00 -2.528709359446294e-01 1121 6.009497672648560e+01 0.000000000000000e+00 -2.496048890786751e-01 1122 6.088131152594248e+01 0.000000000000000e+00 -2.463810260330589e-01 1123 6.167793541195065e+01 0.000000000000000e+00 -2.431988019672529e-01 1124 6.248498301584301e+01 0.000000000000000e+00 -2.400576790778156e-01 1125 6.330259073058524e+01 0.000000000000000e+00 -2.369571265075034e-01 1126 6.413089673382721e+01 0.000000000000000e+00 -2.338966202555519e-01 1127 6.497004101125496e+01 0.000000000000000e+00 -2.308756430891201e-01 1128 6.582016538024860e+01 0.000000000000000e+00 -2.278936844558768e-01 1129 6.668141351384983e+01 0.000000000000000e+00 -2.249502403977156e-01 1130 6.755393096504314e+01 0.000000000000000e+00 -2.220448134655849e-01 1131 6.843786519135443e+01 0.000000000000000e+00 -2.191769126354179e-01 1132 6.933336557977179e+01 0.000000000000000e+00 -2.163460532251487e-01 1133 7.024058347199227e+01 0.000000000000000e+00 -2.135517568127990e-01 1134 7.115967218999887e+01 0.000000000000000e+00 -2.107935511556245e-01 1135 7.209078706197251e+01 0.000000000000000e+00 -2.080709701103044e-01 1136 7.303408544854265e+01 0.000000000000000e+00 -2.053835535541619e-01 1137 7.398972676938180e+01 0.000000000000000e+00 -2.027308473074028e-01 1138 7.495787253014767e+01 0.000000000000000e+00 -2.001124030563578e-01 1139 7.593868634977812e+01 0.000000000000000e+00 -1.975277782777161e-01 1140 7.693233398814311e+01 0.000000000000000e+00 -1.949765361637386e-01 1141 7.793898337405849e+01 0.000000000000000e+00 -1.924582455484357e-01 1142 7.895880463366656e+01 0.000000000000000e+00 -1.899724808346995e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Tc # 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 1.74 1.80 1.77 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] 7 # number of valence configurations # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 5.00 -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 4.00 -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 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 3.00 -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 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 1.57 1.74 #start end height ############################################################