OPIUM generated V potential 23.00000 13.00000 050621 zatom,zion,pspdat 6 11 3 3 1125 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 - 13.000000000 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 1125 1.013084867359809e+00 1 3.516338869169594e-05 7.166756105422035e-05 -1.600105216446357e+01 2 3.562349696864819e-05 7.260532158333806e-05 -1.600105216585288e+01 3 3.608962570137552e-05 7.355535258454372e-05 -1.600105216722076e+01 4 3.656185366674317e-05 7.451781461533506e-05 -1.600105216974564e+01 5 3.704026067240126e-05 7.549287033408325e-05 -1.600105217233428e+01 6 3.752492757027239e-05 7.648068452752257e-05 -1.600105217498653e+01 7 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-2.307211289079519e-01 1101 5.708234585195637e+01 0.000000000000000e+00 -2.277411659590100e-01 1102 5.782926077601596e+01 0.000000000000000e+00 -2.247996918091612e-01 1103 5.858594898278594e+01 0.000000000000000e+00 -2.218962093422731e-01 1104 5.935253835437424e+01 0.000000000000000e+00 -2.190302278628983e-01 1105 6.012915844620920e+01 0.000000000000000e+00 -2.162012630133455e-01 1106 6.091594050893490e+01 0.000000000000000e+00 -2.134088366918215e-01 1107 6.171301751059233e+01 0.000000000000000e+00 -2.106524769716324e-01 1108 6.252052415909201e+01 0.000000000000000e+00 -2.079317180214248e-01 1109 6.333859692497946e+01 0.000000000000000e+00 -2.052461000264605e-01 1110 6.416737406449923e+01 0.000000000000000e+00 -2.025951691109062e-01 1111 6.500699564296045e+01 0.000000000000000e+00 -1.999784772611278e-01 1112 6.585760355840827e+01 0.000000000000000e+00 -1.973955822499746e-01 1113 6.671934156560494e+01 0.000000000000000e+00 -1.948460475620422e-01 1114 6.759235530032467e+01 0.000000000000000e+00 -1.923294423199003e-01 1115 6.847679230396650e+01 0.000000000000000e+00 -1.898453412112731e-01 1116 6.937280204848911e+01 0.000000000000000e+00 -1.873933244171609e-01 1117 7.028053596167187e+01 0.000000000000000e+00 -1.849729775408894e-01 1118 7.120014745270664e+01 0.000000000000000e+00 -1.825838915380759e-01 1119 7.213179193812415e+01 0.000000000000000e+00 -1.802256626474997e-01 1120 7.307562686805986e+01 0.000000000000000e+00 -1.778978923228654e-01 1121 7.403181175286331e+01 0.000000000000000e+00 -1.756001871654479e-01 1122 7.500050819005588e+01 0.000000000000000e+00 -1.733321588576067e-01 1123 7.598187989164104e+01 0.000000000000000e+00 -1.710934240971598e-01 1124 7.697609271177224e+01 0.000000000000000e+00 -1.688836045326040e-01 1125 7.798331467478215e+01 0.000000000000000e+00 -1.667023266991737e-01 ############################################################ # Opium Parameter File # ############################################################ [Atom] V # element 7 # norb: number of orbitals # reference configuration 100 2.00 -135.0 200 2.00 -19.4 210 6.00 -19.4 300 2.00 -13.0 310 6.00 -6.0 320 0.00 -6.0 400 0.00 -6.0 [Pseudo] 4 1.58 1.75 1.84 1.82 opt [XC] gga [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.070 10 7.070 10 [Configs] 6 # number of valence configurations # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 1.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 2.50 -0.4 # test configuration 400 1.50 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 3.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.40 2.95 # unit(gp or au) left right height(Ry) ############################################################