OPIUM generated Mn potential 25.00000 15.00000 050621 zatom,zion,pspdat 6 11 3 3 1128 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 - 15.000000000 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 1128 1.013084867359809e+00 1 3.419951893353394e-05 8.685088538625656e-05 -2.081439225466445e+01 2 3.464701510254852e-05 8.798731769896304e-05 -2.081439225487808e+01 3 3.510036669957867e-05 8.913862007763914e-05 -2.081439225508194e+01 4 3.555965034212332e-05 9.030498709512150e-05 -2.081439225558920e+01 5 3.602494365021119e-05 9.148661587020634e-05 -2.081439225610758e+01 6 3.649632525951881e-05 9.268370610096307e-05 -2.081439225663868e+01 7 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-2.564937916822152e-01 1106 5.924616307760265e+01 0.000000000000000e+00 -2.531809525007128e-01 1107 6.002139126305070e+01 0.000000000000000e+00 -2.499109015027786e-01 1108 6.080676320647892e+01 0.000000000000000e+00 -2.466830860420105e-01 1109 6.160241163761501e+01 0.000000000000000e+00 -2.434969606099132e-01 1110 6.240847102293757e+01 0.000000000000000e+00 -2.403519867437052e-01 1111 6.322507758840118e+01 0.000000000000000e+00 -2.372476329353179e-01 1112 6.405236934245904e+01 0.000000000000000e+00 -2.341833745415690e-01 1113 6.489048609938664e+01 0.000000000000000e+00 -2.311586936954967e-01 1114 6.573956950291064e+01 0.000000000000000e+00 -2.281730792188390e-01 1115 6.659976305014717e+01 0.000000000000000e+00 -2.252260265356432e-01 1116 6.747121211585306e+01 0.000000000000000e+00 -2.223170375869918e-01 1117 6.835406397699454e+01 0.000000000000000e+00 -2.194456207468286e-01 1118 6.924846783763742e+01 0.000000000000000e+00 -2.166112907388734e-01 1119 7.015457485416290e+01 0.000000000000000e+00 -2.138135685546089e-01 1120 7.107253816081342e+01 0.000000000000000e+00 -2.110519813723271e-01 1121 7.200251289557262e+01 0.000000000000000e+00 -2.083260624772214e-01 1122 7.294465622638414e+01 0.000000000000000e+00 -2.056353511825104e-01 1123 7.389912737771324e+01 0.000000000000000e+00 -2.029793927515814e-01 1124 7.486608765745639e+01 0.000000000000000e+00 -2.003577383211377e-01 1125 7.584570048420204e+01 0.000000000000000e+00 -1.977699448253413e-01 1126 7.683813141484963e+01 0.000000000000000e+00 -1.952155749209321e-01 1127 7.784354817258853e+01 0.000000000000000e+00 -1.926941969133164e-01 1128 7.886212067524374e+01 0.000000000000000e+00 -1.902053846836099e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Mn 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 1.85 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [Configs] 7 # 300 2.00 - 310 6.00 - 320 4.00 - 400 0.00 - # 300 2.00 - 310 6.00 - 320 3.00 - 400 1.00 - # 300 2.00 - 310 6.00 - 320 3.95 - 400 1.50 - # 300 2.00 - 310 6.00 - 320 0.00 - 400 0.00 - # 300 2.00 - 310 6.00 - 320 2.00 - 400 0.00 - # 300 2.00 - 310 6.00 - 320 1.95 - 400 1.50 - # 300 2.00 - 310 6.00 - 320 5.00 - 400 2.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.39 2.95 # unit(gp or au) left right height(Ry) ############################################################