OPIUM generated Zr potential 40.00000 12.00000 050216 zatom,zion,pspdat 6 2 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 - 12.000000000 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 2.924017738212866e-05 6.782584828275383e-06 2.650780186016963e+01 2 2.962278122475111e-05 6.871334053001480e-06 2.650780184880600e+01 3 3.001039138790562e-05 6.961244549636628e-06 2.650780183714300e+01 4 3.040307337863233e-05 7.052331513272723e-06 2.650780182517284e+01 5 3.080089356112227e-05 7.144610337827531e-06 2.650780181288736e+01 6 3.120391916793316e-05 7.238096618646320e-06 2.650780180027825e+01 7 3.161221831135177e-05 7.332806155137514e-06 2.650780178733704e+01 8 3.202585999490514e-05 7.428754953442826e-06 2.650780177405492e+01 9 3.244491412502229e-05 7.525959229142353e-06 2.650780176042293e+01 10 3.286945152284860e-05 7.624435409995055e-06 2.650780174643188e+01 11 3.329954393621476e-05 7.724200138715086e-06 2.650780173207226e+01 12 3.373526405176227e-05 7.825270275784462e-06 2.650780171733441e+01 13 3.417668550722772e-05 7.927662902302536e-06 2.650780170220837e+01 14 3.462388290388770e-05 8.031395322872746e-06 2.650780168668391e+01 15 3.507693181916663e-05 8.136485068527152e-06 2.650780167075048e+01 16 3.553590881940950e-05 8.242949899689217e-06 2.650780165439739e+01 17 3.600089147282174e-05 8.350807809175388e-06 2.650780163761349e+01 18 3.647195836257850e-05 8.460077025235921e-06 2.650780162038751e+01 19 3.694918910010533e-05 8.570776014635518e-06 2.650780160270781e+01 20 3.743266433853271e-05 8.682923485774255e-06 2.650780158456236e+01 21 3.792246578632667e-05 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0.000000000000000e+00 -2.107407669431752e-01 1116 5.768707490561503e+01 0.000000000000000e+00 -2.080188676516161e-01 1117 5.844190262913038e+01 0.000000000000000e+00 -2.053321240437952e-01 1118 5.920660717328742e+01 0.000000000000000e+00 -2.026800820536480e-01 1119 5.998131777497421e+01 0.000000000000000e+00 -2.000622934797661e-01 1120 6.076616536212630e+01 0.000000000000000e+00 -1.974783159096498e-01 1121 6.156128257585394e+01 0.000000000000000e+00 -1.949277126449399e-01 1122 6.236680379285872e+01 0.000000000000000e+00 -1.924100526276137e-01 1123 6.318286514814351e+01 0.000000000000000e+00 -1.899249103671360e-01 1124 6.400960455801979e+01 0.000000000000000e+00 -1.874718658685498e-01 1125 6.484716174341530e+01 0.000000000000000e+00 -1.850505045614969e-01 1126 6.569567825348797e+01 0.000000000000000e+00 -1.826604172301530e-01 1127 6.655529748954757e+01 0.000000000000000e+00 -1.803011999440703e-01 1128 6.742616472929093e+01 0.000000000000000e+00 -1.779724539899126e-01 1129 6.830842715135434e+01 0.000000000000000e+00 -1.756737858040709e-01 1130 6.920223386018698e+01 0.000000000000000e+00 -1.734048069061506e-01 1131 7.010773591125002e+01 0.000000000000000e+00 -1.711651338333177e-01 1132 7.102508633654524e+01 0.000000000000000e+00 -1.689543880754922e-01 1133 7.195444017047792e+01 0.000000000000000e+00 -1.667721960113792e-01 1134 7.289595447605795e+01 0.000000000000000e+00 -1.646181888453261e-01 1135 7.384978837144384e+01 0.000000000000000e+00 -1.624920025449951e-01 1136 7.481610305683417e+01 0.000000000000000e+00 -1.603932777798408e-01 1137 7.579506184171063e+01 0.000000000000000e+00 -1.583216598603829e-01 1138 7.678683017243794e+01 0.000000000000000e+00 -1.562767986782623e-01 1139 7.779157566022448e+01 0.000000000000000e+00 -1.542583486470722e-01 1140 7.880946810944907e+01 0.000000000000000e+00 -1.522659686439532e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Zr # 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 1.58 1.73 1.79 1.72 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 [Configs] 3 # number of valence configurations # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 2.00 -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 1.00 -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 0.00 -1.4 # reference configuration 500 1.00 -0.4 # reference configuration [KBdesign] s # local orbital [0..lmax] 1 # number of boxes au 0.1 1.30 3.87 #start end height ############################################################