OPIUM generated Ru potential 44.00000 8.00000 050217 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 - 8.000000000 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 2.832581674713524e-05 8.267411060798391e-07 1.023206239070291e+01 2 2.869645630212977e-05 8.375589038859753e-07 1.023206242846704e+01 3 2.907194562653970e-05 8.485182511451956e-07 1.023206246687294e+01 4 2.945234817895455e-05 8.596210000134667e-07 1.023206250593139e+01 5 2.983772824831109e-05 8.708690268819716e-07 1.023206254565330e+01 6 3.022815096475827e-05 8.822642326942328e-07 1.023206258604969e+01 7 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7.247655160320340e+01 0.000000000000000e+00 -1.103805275366662e-01 1137 7.342489766762769e+01 0.000000000000000e+00 -1.089548675466132e-01 1138 7.438565271451614e+01 0.000000000000000e+00 -1.075476211884987e-01 1139 7.535897911375841e+01 0.000000000000000e+00 -1.061585506343388e-01 1140 7.634504135983255e+01 0.000000000000000e+00 -1.047874211279037e-01 1141 7.734400609960510e+01 0.000000000000000e+00 -1.034340009450435e-01 1142 7.835604216049484e+01 0.000000000000000e+00 -1.020980613545256e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Ru 11 100 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 500 0.00 -0.1 # reference configuration 510 0.00 -0.1 420 7.00 -1.4 # reference configuration [Pseudo] 3 2.24 2.26 2.20 opt [Optinfo] 6.90 10 # rc[a.u.] qc[sqrt(Ry)] Nb 6.90 10 7.07 10 [XC] gga [Configs] 3 # number of valence configurations # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration # 500 2.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 6.00 -0.4 # test configuration [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.90 -3.95 ############################################################