*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3972.8899017834174 (Hartree) NormRD=18127.9501803913336 SCF= 2 Eeigen=-3340.8779293561215 (Hartree) NormRD=17139.1917389237133 SCF= 3 Eeigen=-3294.8193748831832 (Hartree) NormRD=16925.6858448935272 SCF= 4 Eeigen=-3324.1288585716788 (Hartree) NormRD=5760.4084666315430 SCF= 5 Eeigen=-3064.4509926709106 (Hartree) NormRD=1763.7257013914100 SCF= 6 Eeigen=-2980.8067077322371 (Hartree) NormRD=617.1118116662337 SCF= 7 Eeigen=-2909.7528360271845 (Hartree) NormRD=213.6375113105829 SCF= 8 Eeigen=-2890.1597058458347 (Hartree) NormRD= 73.7996087990051 SCF= 9 Eeigen=-2883.1388963808627 (Hartree) NormRD= 25.5192169457240 SCF= 10 Eeigen=-2879.1963961367446 (Hartree) NormRD= 8.8552657837873 SCF= 11 Eeigen=-2876.8565232911146 (Hartree) NormRD= 3.0830382013368 SCF= 12 Eeigen=-2875.4731189165764 (Hartree) NormRD= 1.0765037490108 SCF= 13 Eeigen=-2874.6538710315986 (Hartree) NormRD= 0.3769144356309 SCF= 14 Eeigen=-2874.1694250555470 (Hartree) NormRD= 0.1322485965576 SCF= 15 Eeigen=-2873.8831841184910 (Hartree) NormRD= 0.0464953150528 SCF= 16 Eeigen=-2873.7141932994718 (Hartree) NormRD= 0.0163753595888 SCF= 17 Eeigen=-2873.6146726597949 (Hartree) NormRD= 0.0057759887288 SCF= 18 Eeigen=-2873.5558523083237 (Hartree) NormRD= 0.0020402414795 SCF= 19 Eeigen=-2873.5208353042663 (Hartree) NormRD= 0.0007213990180 SCF= 20 Eeigen=-2873.5003838942348 (Hartree) NormRD= 0.0002553211757 SCF= 21 Eeigen=-2873.4883199858546 (Hartree) NormRD= 0.0000904383995 SCF= 22 Eeigen=-2873.4811493014540 (Hartree) NormRD= 0.0000320568863 SCF= 23 Eeigen=-2873.4769752001257 (Hartree) NormRD= 0.0000113695202 SCF= 24 Eeigen=-2873.4745097004770 (Hartree) NormRD= 0.0000040343250 SCF= 25 Eeigen=-2873.4730588462298 (Hartree) NormRD= 0.0000014320896 SCF= 26 Eeigen=-2873.4722046276797 (Hartree) NormRD= 0.0000005085188 SCF= 27 Eeigen=-2873.4717019636887 (Hartree) NormRD= 0.0000001806367 SCF= 28 Eeigen=-2873.4714762124881 (Hartree) NormRD= 0.0000000641777 SCF= 29 Eeigen=-2873.4712965442845 (Hartree) NormRD= 0.0000000227994 SCF= 30 Eeigen=-2873.4711976641097 (Hartree) NormRD= 0.0000000081009 SCF= 31 Eeigen=-2873.4710670873578 (Hartree) NormRD= 0.0000000028754 SCF= 32 Eeigen=-2873.4710405121759 (Hartree) NormRD= 0.0000000010225 SCF= 33 Eeigen=-2873.4710171213246 (Hartree) NormRD= 0.0000000003634 SCF= 34 Eeigen=-2873.4710041543481 (Hartree) NormRD= 0.0000000001292 SCF= 35 Eeigen=-2873.4710013100530 (Hartree) NormRD= 0.0000000000940 SCF= 36 Eeigen=-2873.4710009977084 (Hartree) NormRD= 0.0000000000905 SCF= 37 Eeigen=-2873.4710009689088 (Hartree) NormRD= 0.0000000000902 SCF= 38 Eeigen=-2873.4710009526420 (Hartree) NormRD= 0.0000000000900 SCF= 39 Eeigen=-2873.4710009363503 (Hartree) NormRD= 0.0000000000898 SCF= 40 Eeigen=-2873.4710009200721 (Hartree) NormRD= 0.0000000000896 SCF= 41 Eeigen=-2873.4710009038790 (Hartree) NormRD= 0.0000000000895 SCF= 42 Eeigen=-2873.4710008876636 (Hartree) NormRD= 0.0000000000893 SCF= 43 Eeigen=-2873.4710008714642 (Hartree) NormRD= 0.0000000000891 SCF= 44 Eeigen=-2873.4710008552884 (Hartree) NormRD= 0.0000000000889 SCF= 45 Eeigen=-2873.4710008391312 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -844.7583931427271 n= 2 l= 0 -122.5271474958495 n= 2 l= 1 -109.9657183661722 n= 3 l= 0 -21.8467174457533 n= 3 l= 1 -17.7432907457557 n= 3 l= 2 -11.0164558979095 n= 4 l= 0 -2.9998011068515 n= 4 l= 1 -1.8391235919221 n= 4 l= 2 -0.2018113881260 n= 5 l= 0 -0.1390361495656 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2873.4710008391312 Ekin = 4954.4964248854039 EHart = 1951.3031023674230 Exc = -134.0848175988680 Eec = -11552.8019402797054 Etot = Ekin + EHart + Exc + Eec Etot = -4781.0872306257461 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.99813781758479 l mu 0 1 -0.14549862553862 l mu 0 2 0.37232536689081 l mu 0 3 1.18845699742185 l mu 0 4 2.30849047131201 l mu 1 0 -1.83609163137792 l mu 1 1 0.03281104646650 l mu 1 2 0.56103947737761 l mu 1 3 1.42444186252601 l mu 1 4 2.59038105886821 l mu 2 0 -0.19958423824693 l mu 2 1 0.29610695080649 l mu 2 2 0.93646524512802 l mu 2 3 1.87343157063081 l mu 2 4 3.09456887681961 l mu 3 0 0.43597197827154 l mu 3 1 0.98580029825957 l mu 3 2 1.67805169418292 l mu 3 3 2.59297513590376 l mu 3 4 3.79321964322100 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5