*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name In7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 49 max.ocupied.N 5 total.electron 49.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 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 3.20000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 7.50000 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=-4970.5391245768851 (Hartree) NormRD=25573.8334333010134 SCF= 2 Eeigen=-4121.6539063982946 (Hartree) NormRD=24373.7746583010157 SCF= 3 Eeigen=-4018.4080128713363 (Hartree) NormRD=24398.0039978918721 SCF= 4 Eeigen=-4012.7393580396988 (Hartree) NormRD=23822.6682550388614 SCF= 5 Eeigen=-4047.3634913411734 (Hartree) NormRD=8084.2364837665255 SCF= 6 Eeigen=-3712.3375950105942 (Hartree) NormRD=2480.4209777202645 SCF= 7 Eeigen=-3618.3670345417204 (Hartree) NormRD=845.7262511457534 SCF= 8 Eeigen=-3583.2111819021252 (Hartree) NormRD=289.1167067988129 SCF= 9 Eeigen=-3569.6968631535724 (Hartree) NormRD= 99.2759675820599 SCF= 10 Eeigen=-3563.2784801423063 (Hartree) NormRD= 34.2949096212052 SCF= 11 Eeigen=-3559.6660335257798 (Hartree) NormRD= 11.9160510714874 SCF= 12 Eeigen=-3557.5403589324405 (Hartree) NormRD= 4.1597043941895 SCF= 13 Eeigen=-3556.2859274120028 (Hartree) NormRD= 1.4572612735311 SCF= 14 Eeigen=-3555.5485763749866 (Hartree) NormRD= 0.5120340564514 SCF= 15 Eeigen=-3555.1166805816097 (Hartree) NormRD= 0.1802810518468 SCF= 16 Eeigen=-3554.8646396291369 (Hartree) NormRD= 0.0635882929722 SCF= 17 Eeigen=-3554.7178967611408 (Hartree) NormRD= 0.0224617335965 SCF= 18 Eeigen=-3554.6323543325880 (Hartree) NormRD= 0.0079440961374 SCF= 19 Eeigen=-3554.5825901885505 (Hartree) NormRD= 0.0028125385878 SCF= 20 Eeigen=-3554.5538800994377 (Hartree) NormRD= 0.0009966405057 SCF= 21 Eeigen=-3554.5370313272142 (Hartree) NormRD= 0.0003534335482 SCF= 22 Eeigen=-3554.5272174181951 (Hartree) NormRD= 0.0001254175713 SCF= 23 Eeigen=-3554.5215005725740 (Hartree) NormRD= 0.0000445296446 SCF= 24 Eeigen=-3554.5181680393548 (Hartree) NormRD= 0.0000158177388 SCF= 25 Eeigen=-3554.5162245088800 (Hartree) NormRD= 0.0000056209857 SCF= 26 Eeigen=-3554.5150905895171 (Hartree) NormRD= 0.0000020064800 SCF= 27 Eeigen=-3554.5140386196517 (Hartree) NormRD= 0.0000007126734 SCF= 28 Eeigen=-3554.5135748127527 (Hartree) NormRD= 0.0000002518502 SCF= 29 Eeigen=-3554.5137061207274 (Hartree) NormRD= 0.0000000896451 SCF= 30 Eeigen=-3554.5136363656120 (Hartree) NormRD= 0.0000000336524 SCF= 31 Eeigen=-3554.5131953776640 (Hartree) NormRD= 0.0000000117036 SCF= 32 Eeigen=-3554.5134753811044 (Hartree) NormRD= 0.0000000041061 SCF= 33 Eeigen=-3554.5134990770607 (Hartree) NormRD= 0.0000000014623 SCF= 34 Eeigen=-3554.5135043705941 (Hartree) NormRD= 0.0000000018690 SCF= 35 Eeigen=-3554.5133333872218 (Hartree) NormRD= 0.0000000011216 SCF= 36 Eeigen=-3554.5131259403724 (Hartree) NormRD= 0.0000000006905 SCF= 37 Eeigen=-3554.5133987624049 (Hartree) NormRD= 0.0000000001796 SCF= 38 Eeigen=-3554.5134402666476 (Hartree) NormRD= 0.0000000000916 SCF= 39 Eeigen=-3554.5134444668547 (Hartree) NormRD= 0.0000000010349 SCF= 40 Eeigen=-3554.5134411636795 (Hartree) NormRD= 0.0000000010239 SCF= 41 Eeigen=-3554.5134377711329 (Hartree) NormRD= 0.0000000010127 SCF= 42 Eeigen=-3554.5134343245995 (Hartree) NormRD= 0.0000000010014 SCF= 43 Eeigen=-3554.5134308621859 (Hartree) NormRD= 0.0000000009901 SCF= 44 Eeigen=-3554.5134274230713 (Hartree) NormRD= 0.0000000009789 SCF= 45 Eeigen=-3554.5134240457878 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1017.3727284350016 n= 2 l= 0 -152.4145426658212 n= 2 l= 1 -137.0227624691276 n= 3 l= 0 -28.8745445869197 n= 3 l= 1 -23.8639060750175 n= 3 l= 2 -15.8668037804989 n= 4 l= 0 -4.3556420091318 n= 4 l= 1 -2.8580074570099 n= 4 l= 2 -0.6676035020823 n= 5 l= 0 -0.2943791662293 n= 5 l= 1 -0.0776214868392 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3554.5134240457878 Ekin = 6131.7365754718649 EHart = 2373.6718798876359 Exc = -154.5705121262933 Eec = -14228.6157741785100 Etot = Ekin + EHart + Exc + Eec Etot = -5877.7778309453024 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.29355913976492 l mu 0 1 0.14593004416186 l mu 0 2 0.68982340012839 l mu 0 3 1.45629280985946 l mu 0 4 2.39451011477561 l mu 1 0 -2.85408858730233 l mu 1 1 -0.07874515872760 l mu 1 2 0.28006163150851 l mu 1 3 0.86232636991925 l mu 1 4 1.67612315119216 l mu 2 0 -0.66347634169748 l mu 2 1 0.15470964289972 l mu 2 2 0.56985825010965 l mu 2 3 1.21827670364759 l mu 2 4 2.08472248342860 l mu 3 0 0.31421537057154 l mu 3 1 0.73301663722232 l mu 3 2 1.25729998619622 l mu 3 3 1.91041909177273 l mu 3 4 2.76134075544486 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5