OPIUM generated Hf potential 72.00000 12.00000 050620 zatom,zion,pspdat 6 11 3 3 1155 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 - 12.000000000 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 1155 1.013084867359809e+00 1 2.403749283845681e-05 1.524938775835715e-05 1.266995917499478e-01 2 2.435202024391038e-05 1.544892397534599e-05 1.266995550338179e-01 3 2.467066319874533e-05 1.565107109730150e-05 1.266995185729277e-01 4 2.499347555437944e-05 1.585586328757023e-05 1.266994577113321e-01 5 2.532051186686913e-05 1.606333515652161e-05 1.266993950821536e-01 6 2.565182740612959e-05 1.627352176739722e-05 1.266993307692724e-01 7 2.598747816527551e-05 1.648645864223658e-05 1.266992648945201e-01 8 2.632752087008408e-05 1.670218176788043e-05 1.266991971578122e-01 9 2.667201298858173e-05 1.692072760205261e-05 1.266991276958054e-01 10 2.702101274075643e-05 1.714213307952153e-05 1.266990564500007e-01 11 2.737457910839694e-05 1.736643561834219e-05 1.266989833466052e-01 12 2.773277184506092e-05 1.759367312617994e-05 1.266989082175725e-01 13 2.809565148617339e-05 1.782388400671700e-05 1.266988310451190e-01 14 2.846327935925739e-05 1.805710716614274e-05 1.266987521201069e-01 15 2.883571759429847e-05 1.829338201972895e-05 1.266986709227458e-01 16 2.921302913424478e-05 1.853274849849108e-05 1.266985874886315e-01 17 2.959527774564462e-05 1.877524705593673e-05 1.266985019731828e-01 18 2.998252802942309e-05 1.902091867490236e-05 1.266984141557490e-01 19 3.037484543179985e-05 1.926980487447950e-05 1.266983241196414e-01 20 3.077229625534965e-05 1.952194771703159e-05 1.266982317422568e-01 21 3.117494767020766e-05 1.977738981530262e-05 1.266981368941517e-01 22 3.158286772542132e-05 2.003617433961876e-05 1.266980394620907e-01 23 3.199612536045085e-05 2.029834502518431e-05 1.266979394908776e-01 24 3.241479041682018e-05 2.056394617947302e-05 1.266978368525208e-01 25 3.283893364992028e-05 2.083302268971618e-05 1.266977315563957e-01 26 3.326862674096706e-05 2.110562003048865e-05 1.266976235944189e-01 27 3.370394230911562e-05 2.138178427139421e-05 1.266975126788507e-01 28 3.414495392373305e-05 2.166156208485142e-05 1.266973987957960e-01 29 3.459173611683190e-05 2.194500075398139e-05 1.266972818989375e-01 30 3.504436439566616e-05 2.223214818059876e-05 1.266971620597425e-01 31 3.550291525549227e-05 2.252305289330717e-05 1.266970390550905e-01 32 3.596746619249693e-05 2.281776405570077e-05 1.266969127072868e-01 33 3.643809571689418e-05 2.311633147467298e-05 1.266967830621529e-01 34 3.691488336619376e-05 2.341880560883398e-05 1.266966500520858e-01 35 3.739790971864324e-05 2.372523757703835e-05 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5.262041987803570e+01 0.000000000000000e+00 -2.280483513399125e-01 1125 5.330895109255726e+01 0.000000000000000e+00 -2.251029096251602e-01 1126 5.400649164669392e+01 0.000000000000000e+00 -2.221955108379012e-01 1127 5.471315942645954e+01 0.000000000000000e+00 -2.193256636208207e-01 1128 5.542907386039085e+01 0.000000000000000e+00 -2.164928829629084e-01 1129 5.615435593973113e+01 0.000000000000000e+00 -2.136966901174908e-01 1130 5.688912823887801e+01 0.000000000000000e+00 -2.109366125213219e-01 1131 5.763351493609890e+01 0.000000000000000e+00 -2.082121837147185e-01 1132 5.838764183451732e+01 0.000000000000000e+00 -2.055229432627282e-01 1133 5.915163638337403e+01 0.000000000000000e+00 -2.028684366773137e-01 1134 5.992562769956613e+01 0.000000000000000e+00 -2.002482153405442e-01 1135 6.070974658946825e+01 0.000000000000000e+00 -1.976618364287774e-01 1136 6.150412557103907e+01 0.000000000000000e+00 -1.951088628378213e-01 1137 6.230889889621715e+01 0.000000000000000e+00 -1.925888631090628e-01 1138 6.312420257360991e+01 0.000000000000000e+00 -1.901014113565498e-01 1139 6.395017439147931e+01 0.000000000000000e+00 -1.876460871950159e-01 1140 6.478695394102847e+01 0.000000000000000e+00 -1.852224756688338e-01 1141 6.563468263999289e+01 0.000000000000000e+00 -1.828301671818870e-01 1142 6.649350375654048e+01 0.000000000000000e+00 -1.804687574283473e-01 1143 6.736356243348378e+01 0.000000000000000e+00 -1.781378473243463e-01 1144 6.824500571281013e+01 0.000000000000000e+00 -1.758370429405284e-01 1145 6.913798256053165e+01 0.000000000000000e+00 -1.735659554354767e-01 1146 7.004264389186100e+01 0.000000000000000e+00 -1.713242009899973e-01 1147 7.095914259671635e+01 0.000000000000000e+00 -1.691114007422534e-01 1148 7.188763356556017e+01 0.000000000000000e+00 -1.669271807237364e-01 1149 7.282827371557607e+01 0.000000000000000e+00 -1.647711717960646e-01 1150 7.378122201718826e+01 0.000000000000000e+00 -1.626430095885976e-01 1151 7.474663952092779e+01 0.000000000000000e+00 -1.605423344368573e-01 1152 7.572468938465059e+01 0.000000000000000e+00 -1.584687913217430e-01 1153 7.671553690111148e+01 0.000000000000000e+00 -1.564220298095332e-01 1154 7.771934952589906e+01 0.000000000000000e+00 -1.544017039926607e-01 1155 7.873629690573610e+01 0.000000000000000e+00 -1.524074724312539e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] Hf 14 # norb: number of orbitals 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 -6.0 420 10.0 -6.0 430 14.0 -1.9 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 [Pseudo] 4 1.76 1.77 1.80 1.75 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [XC] gga [Configs] 4 # 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 600 1.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 2.00 -1.0 600 2.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.60 1.52 ############################################################