*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name In7.0 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 2.197 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 7.00000 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=-4970.5304649883974 (Hartree) NormRD=25567.7208381155324 SCF= 2 Eeigen=-4121.6362213105813 (Hartree) NormRD=24373.9195606114845 SCF= 3 Eeigen=-4018.3543882215713 (Hartree) NormRD=24392.8232265688348 SCF= 4 Eeigen=-4012.6435635278140 (Hartree) NormRD=23814.5039573573195 SCF= 5 Eeigen=-4046.6608653181615 (Hartree) NormRD=8081.1676238384389 SCF= 6 Eeigen=-3712.6382536033962 (Hartree) NormRD=2479.6088003543850 SCF= 7 Eeigen=-3618.4188787118728 (Hartree) NormRD=845.4906895227131 SCF= 8 Eeigen=-3583.1167325454853 (Hartree) NormRD=289.1001599601489 SCF= 9 Eeigen=-3569.6600214451728 (Hartree) NormRD= 99.2346890474594 SCF= 10 Eeigen=-3563.2007227062386 (Hartree) NormRD= 34.2791937067316 SCF= 11 Eeigen=-3559.5152765183889 (Hartree) NormRD= 11.9103025310795 SCF= 12 Eeigen=-3557.3131440113825 (Hartree) NormRD= 4.1575276406017 SCF= 13 Eeigen=-3555.9961188481652 (Hartree) NormRD= 1.4565707750834 SCF= 14 Eeigen=-3555.2137099083357 (Hartree) NormRD= 0.5116827603678 SCF= 15 Eeigen=-3554.7511572659332 (Hartree) NormRD= 0.1801456303280 SCF= 16 Eeigen=-3554.4794511223340 (Hartree) NormRD= 0.0635359167711 SCF= 17 Eeigen=-3554.3203135676467 (Hartree) NormRD= 0.0224415058270 SCF= 18 Eeigen=-3554.2270838939799 (Hartree) NormRD= 0.0079363073996 SCF= 19 Eeigen=-3554.1726047060729 (Hartree) NormRD= 0.0028095471760 SCF= 20 Eeigen=-3554.1407833488029 (Hartree) NormRD= 0.0009954942071 SCF= 21 Eeigen=-3554.1221980806022 (Hartree) NormRD= 0.0003529966539 SCF= 22 Eeigen=-3554.1115804169499 (Hartree) NormRD= 0.0001252526970 SCF= 23 Eeigen=-3554.1052350778600 (Hartree) NormRD= 0.0000444672375 SCF= 24 Eeigen=-3554.1015233870198 (Hartree) NormRD= 0.0000157941584 SCF= 25 Eeigen=-3554.0993523075185 (Hartree) NormRD= 0.0000056120965 SCF= 26 Eeigen=-3554.0980820995487 (Hartree) NormRD= 0.0000019947974 SCF= 27 Eeigen=-3554.0973387207619 (Hartree) NormRD= 0.0000007092405 SCF= 28 Eeigen=-3554.0969035652956 (Hartree) NormRD= 0.0000002522243 SCF= 29 Eeigen=-3554.0966475462997 (Hartree) NormRD= 0.0000000897147 SCF= 30 Eeigen=-3554.0964992446570 (Hartree) NormRD= 0.0000000319159 SCF= 31 Eeigen=-3554.0964121086913 (Hartree) NormRD= 0.0000000113554 SCF= 32 Eeigen=-3554.0963610949007 (Hartree) NormRD= 0.0000000040405 SCF= 33 Eeigen=-3554.0963312416084 (Hartree) NormRD= 0.0000000014378 SCF= 34 Eeigen=-3554.0963137780136 (Hartree) NormRD= 0.0000000005117 SCF= 35 Eeigen=-3554.0963035669743 (Hartree) NormRD= 0.0000000001821 SCF= 36 Eeigen=-3554.0963005138960 (Hartree) NormRD= 0.0000000001147 SCF= 37 Eeigen=-3554.0963000763027 (Hartree) NormRD= 0.0000000001062 SCF= 38 Eeigen=-3554.0963000280994 (Hartree) NormRD= 0.0000000001053 SCF= 39 Eeigen=-3554.0963000168344 (Hartree) NormRD= 0.0000000001051 SCF= 40 Eeigen=-3554.0963000056045 (Hartree) NormRD= 0.0000000001049 SCF= 41 Eeigen=-3554.0962999944040 (Hartree) NormRD= 0.0000000001047 SCF= 42 Eeigen=-3554.0962999831909 (Hartree) NormRD= 0.0000000001045 SCF= 43 Eeigen=-3554.0962999719968 (Hartree) NormRD= 0.0000000001042 SCF= 44 Eeigen=-3554.0962999608269 (Hartree) NormRD= 0.0000000001040 SCF= 45 Eeigen=-3554.0962999496683 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1017.3608901570883 n= 2 l= 0 -152.4055220033370 n= 2 l= 1 -137.0138871670200 n= 3 l= 0 -28.8661608595789 n= 3 l= 1 -23.8552926665999 n= 3 l= 2 -15.8585857650122 n= 4 l= 0 -4.3473820426032 n= 4 l= 1 -2.8496633686406 n= 4 l= 2 -0.6594887968953 n= 5 l= 0 -0.2876339521931 n= 5 l= 1 -0.0673170874296 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3554.0962999496683 Ekin = 6131.7879616980326 EHart = 2374.0567094769249 Exc = -154.5794818070680 Eec = -14229.0091628226928 Etot = Ekin + EHart + Exc + Eec Etot = -5877.7439734548034 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.28680991636886 l mu 0 1 0.19639917495614 l mu 0 2 0.83856935675059 l mu 0 3 1.72564892099344 l mu 0 4 2.78678075462327 l mu 1 0 -2.84576470034764 l mu 1 1 -0.06847776144816 l mu 1 2 0.34905304384586 l mu 1 3 1.03438601544948 l mu 1 4 1.98537682154582 l mu 2 0 -0.65538302539010 l mu 2 1 0.18549801766274 l mu 2 2 0.67504410295348 l mu 2 3 1.43289410279963 l mu 2 4 2.44132909680127 l mu 3 0 0.36051809830058 l mu 3 1 0.83203826212991 l mu 3 2 1.41645001823283 l mu 3 3 2.16711514346180 l mu 3 4 3.16152966772110 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5