OPIUM generated Fe potential 26.00000 8.00000 050520 zatom,zion,pspdat 6 11 3 3 1129 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 1129 1.013084867359809e+00 1 3.375531905895819e-05 1.940167986267815e-06 9.445832717557746e+00 2 3.419700293153269e-05 1.965554827334418e-06 9.445832792598075e+00 3 3.464446617899480e-05 1.991273851861414e-06 9.445832866837234e+00 4 3.509778442369834e-05 2.017329406425812e-06 9.445832996773659e+00 5 3.555703427750561e-05 2.043725894479024e-06 9.445833129332470e+00 6 3.602229335473496e-05 2.070467777091062e-06 9.445833265042159e+00 7 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-1.368067535435983e-01 1107 5.924180443544866e+01 0.000000000000000e+00 -1.350397759865164e-01 1108 6.001697558864225e+01 0.000000000000000e+00 -1.332956204729839e-01 1109 6.080228975355654e+01 0.000000000000000e+00 -1.315739922365679e-01 1110 6.159787965015450e+01 0.000000000000000e+00 -1.298746003179987e-01 1111 6.240387973502225e+01 0.000000000000000e+00 -1.281971575159973e-01 1112 6.322042622409249e+01 0.000000000000000e+00 -1.265413803387378e-01 1113 6.404765711566534e+01 0.000000000000000e+00 -1.249069889559362e-01 1114 6.488571221373034e+01 0.000000000000000e+00 -1.232937071515589e-01 1115 6.573473315159376e+01 0.000000000000000e+00 -1.217012622771412e-01 1116 6.659486341581480e+01 0.000000000000000e+00 -1.201293852057091e-01 1117 6.746624837045535e+01 0.000000000000000e+00 -1.185778102862963e-01 1118 6.834903528164668e+01 0.000000000000000e+00 -1.170462752990486e-01 1119 6.924337334247794e+01 0.000000000000000e+00 -1.155345214109078e-01 1120 7.014941369821000e+01 0.000000000000000e+00 -1.140422931318688e-01 1121 7.106730947181944e+01 0.000000000000000e+00 -1.125693382718009e-01 1122 7.199721578987671e+01 0.000000000000000e+00 -1.111154078978267e-01 1123 7.293928980876279e+01 0.000000000000000e+00 -1.096802562922527e-01 1124 7.389369074122926e+01 0.000000000000000e+00 -1.082636409110415e-01 1125 7.486057988330499e+01 0.000000000000000e+00 -1.068653223428225e-01 1126 7.584012064155642e+01 0.000000000000000e+00 -1.054850642684292e-01 1127 7.683247856070312e+01 0.000000000000000e+00 -1.041226334209618e-01 1128 7.783782135159530e+01 0.000000000000000e+00 -1.027777995463646e-01 1129 7.885631891955742e+01 0.000000000000000e+00 -1.014503353645118e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Fe 8 # 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 - 400 1.50 - 410 0.00 - 320 5.95 - [Pseudo] 3 1.88 1.95 1.99 opt [Optinfo] 7.07 10 7.07 10 7.07 10 [Configs] 4 # 400 0.10 - 410 0.00 - 320 5.10 - # 400 0.35 - 410 0.00 - 320 5.65 - # 400 1.50 - 410 0.00 - 320 5.95 - # 400 2.00 - 410 0.00 - 320 6.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.60 -0.55 # unit(gp or au) left right height(Ry) ############################################################