OPIUM generated Pd potential 46.00000 10.00000 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 - 10.000000000 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 2.790920009998241e-05 5.180847217940889e-07 2.005400950244212e+01 2 2.827438828140905e-05 5.248637917583903e-07 2.005400954355775e+01 3 2.864435490175103e-05 5.317315649579145e-07 2.005400958534804e+01 4 2.901916248624774e-05 5.386892020628843e-07 2.005400962782368e+01 5 2.939887437827304e-05 5.457378789307449e-07 2.005400967099520e+01 6 2.978355475004044e-05 5.528787868048867e-07 2.005400971487385e+01 7 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-2.095357863725938e-01 1106 4.834901402275775e+01 0.000000000000000e+00 -2.068294504473872e-01 1107 4.898165445822308e+01 0.000000000000000e+00 -2.041580691915806e-01 1108 4.962257290987294e+01 0.000000000000000e+00 -2.015211911353834e-01 1109 5.027187769445108e+01 0.000000000000000e+00 -1.989183706401279e-01 1110 5.092967854601152e+01 0.000000000000000e+00 -1.963491678229557e-01 1111 5.159608663446379e+01 0.000000000000000e+00 -1.938131484824755e-01 1112 5.227121458436096e+01 0.000000000000000e+00 -1.913098840253829e-01 1113 5.295517649393344e+01 0.000000000000000e+00 -1.888389513940266e-01 1114 5.364808795437184e+01 0.000000000000000e+00 -1.863999329949109e-01 1115 5.435006606936216e+01 0.000000000000000e+00 -1.839924166281213e-01 1116 5.506122947487663e+01 0.000000000000000e+00 -1.816159954176615e-01 1117 5.578169835922340e+01 0.000000000000000e+00 -1.792702677426909e-01 1118 5.651159448335871e+01 0.000000000000000e+00 -1.769548371696494e-01 1119 5.725104120146478e+01 0.000000000000000e+00 -1.746693123852593e-01 1120 5.800016348179691e+01 0.000000000000000e+00 -1.724133071303920e-01 1121 5.875908792780346e+01 0.000000000000000e+00 -1.701864401347903e-01 1122 5.952794279952212e+01 0.000000000000000e+00 -1.679883350526314e-01 1123 6.030685803525618e+01 0.000000000000000e+00 -1.658186203989249e-01 1124 6.109596527353445e+01 0.000000000000000e+00 -1.636769294867299e-01 1125 6.189539787535814e+01 0.000000000000000e+00 -1.615629003651855e-01 1126 6.270529094673981e+01 0.000000000000000e+00 -1.594761757583380e-01 1127 6.352578136153614e+01 0.000000000000000e+00 -1.574164030047625e-01 1128 6.435700778458008e+01 0.000000000000000e+00 -1.553832339979609e-01 1129 6.519911069511549e+01 0.000000000000000e+00 -1.533763251275323e-01 1130 6.605223241053859e+01 0.000000000000000e+00 -1.513953372211006e-01 1131 6.691651711044977e+01 0.000000000000000e+00 -1.494399354869948e-01 1132 6.779211086102040e+01 0.000000000000000e+00 -1.475097894576679e-01 1133 6.867916163967833e+01 0.000000000000000e+00 -1.456045729338468e-01 1134 6.957781936011641e+01 0.000000000000000e+00 -1.437239639294046e-01 1135 7.048823589762827e+01 0.000000000000000e+00 -1.418676446169434e-01 1136 7.141056511477568e+01 0.000000000000000e+00 -1.400353012740811e-01 1137 7.234496288739153e+01 0.000000000000000e+00 -1.382266242304317e-01 1138 7.329158713092335e+01 0.000000000000000e+00 -1.364413078152701e-01 1139 7.425059782712137e+01 0.000000000000000e+00 -1.346790503058727e-01 1140 7.522215705107578e+01 0.000000000000000e+00 -1.329395538765261e-01 1141 7.620642899860783e+01 0.000000000000000e+00 -1.312225245481937e-01 1142 7.720358001401947e+01 0.000000000000000e+00 -1.295276721388320e-01 1143 7.821377861820531e+01 0.000000000000000e+00 -1.278547102143505e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Pd 11 100 2.00 -643.0 # nlm occ eigen(- means auto-generate) 200 2.00 -77.4 210 6.00 -68.4 300 2.00 -10.0 310 6.00 -6.0 320 10.0 -6.4 400 2.00 -6.4 410 6.00 -6.0 500 0.00 -6.0 510 0.00 -6.0 420 9.00 -6.0 [Pseudo] 3 2.20 2.29 2.20 opt [Optinfo] 6.90 10 6.90 10 6.90 10 [Relativity] srl # nrl / srl / frl [XC] gga [Configs] 3 # number of valence configurations # 500 0.00 -6.0 510 0.00 -6.0 420 10.0 -6.0 # 500 1.00 -6.0 510 0.00 -6.0 420 9.00 -6.0 # 500 2.00 -6.0 510 0.00 -6.0 420 8.00 -6.0 [KBDesign] s 1 au 0.01 1.9 -1.9901 ############################################################