OPIUM generated Pd potential 46.00000 10.00000 050602 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 1.065214784065496e-06 1.022793877921528e+01 2 2.827438828140905e-05 1.079152978354766e-06 1.022794569755374e+01 3 2.864435490175103e-05 1.093273552072719e-06 1.022795256420196e+01 4 2.901916248624774e-05 1.107578891630195e-06 1.022796410579974e+01 5 2.939887437827304e-05 1.122071414663911e-06 1.022797574078829e+01 6 2.978355475004044e-05 1.136753570445047e-06 1.022798778225181e+01 7 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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 0.10 -6.0 510 0.00 -6.0 420 9.00 -6.0 [Pseudo] 3 2.05 2.21 2.08 opt [Optinfo] 6.90 10 6.90 10 6.90 10 [Relativity] srl # nrl / srl / frl [XC] gga [Configs] 9 # number of valence configurations # 500 0.10 -6.0 510 0.00 -6.0 420 9.00 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 9.90 -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 # 500 0.00 -6.0 510 0.00 -6.0 420 10.0 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 8.00 -6.0 # 500 1.90 -6.0 510 0.00 -6.0 420 6.00 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 7.00 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 6.00 -6.0 [KBDesign] s 1 au 0.01 1.90 -2.52 ############################################################