OPIUM generated Cr potential 24.00000 14.00000 050521 zatom,zion,pspdat 6 11 3 3 1127 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 - 14.000000000 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 1127 1.013084867359809e+00 1 3.466806371753174e-05 7.634177854204011e-05 -1.815149836623350e+01 2 3.512169073289706e-05 7.734070058656743e-05 -1.815149836703415e+01 3 3.558125339758925e-05 7.835269339348232e-05 -1.815149836782543e+01 4 3.604682937879246e-05 7.937792799197421e-05 -1.815149836923015e+01 5 3.651849735995563e-05 8.041657764912666e-05 -1.815149837066653e+01 6 3.699633705409020e-05 8.146881789919997e-05 -1.815149837213304e+01 7 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-2.271258473231659e-01 1109 6.244638516573935e+01 0.000000000000000e+00 -2.241923205457371e-01 1110 6.326348783273260e+01 0.000000000000000e+00 -2.212966828040800e-01 1111 6.409128217974279e+01 0.000000000000000e+00 -2.184384447285243e-01 1112 6.492990810598482e+01 0.000000000000000e+00 -2.156171232700323e-01 1113 6.577950734123623e+01 0.000000000000000e+00 -2.128322416185626e-01 1114 6.664022346978989e+01 0.000000000000000e+00 -2.100833291224877e-01 1115 6.751220195472013e+01 0.000000000000000e+00 -2.073699212090532e-01 1116 6.839559016246628e+01 0.000000000000000e+00 -2.046915593058635e-01 1117 6.929053738773801e+01 0.000000000000000e+00 -2.020477907633822e-01 1118 7.019719487874646e+01 0.000000000000000e+00 -1.994381687784332e-01 1119 7.111571586276551e+01 0.000000000000000e+00 -1.968622523186899e-01 1120 7.204625557202768e+01 0.000000000000000e+00 -1.943196060481396e-01 1121 7.298897126995855e+01 0.000000000000000e+00 -1.918098002535110e-01 1122 7.394402227775488e+01 0.000000000000000e+00 -1.893324107716510e-01 1123 7.491157000131007e+01 0.000000000000000e+00 -1.868870189178409e-01 1124 7.589177795849240e+01 0.000000000000000e+00 -1.844732114150368e-01 1125 7.688481180677935e+01 0.000000000000000e+00 -1.820905803240263e-01 1126 7.789083937125494e+01 0.000000000000000e+00 -1.797387229744837e-01 1127 7.891003067297201e+01 0.000000000000000e+00 -1.774172418969193e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Cr 7 # norb: number of orbitals 100 2.00 - # nlm occ eigen(- means auto-generate) 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 320 3.00 - 400 0.00 - [Pseudo] 4 1.73 1.78 1.95 1.88 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [Configs] 4 # 300 2.00 - 310 6.00 - 320 3.00 - 400 0.00 - # 300 2.00 - 310 6.00 - 320 3.05 - 400 1.00 - # 300 2.00 - 310 6.00 - 320 3.95 - 400 1.50 - # 300 2.00 - 310 6.00 - 320 4.00 - 400 2.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.38 2.85 # unit(gp or au) left right height(Ry) ############################################################