*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.02000 pcc.ratio.origin 2.00000 <<< 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 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1146.0010230914550 (Hartree) NormRD= 10.4812978027713 SCF= 2 Eeigen=-1130.7890701220531 (Hartree) NormRD= 16.2414217157053 SCF= 3 Eeigen=-1130.7790224192172 (Hartree) NormRD= 16.2077755664194 SCF= 4 Eeigen=-1125.9261056618789 (Hartree) NormRD= 4.0737131547974 SCF= 5 Eeigen=-1126.1335550349042 (Hartree) NormRD= 0.4790611742828 SCF= 6 Eeigen=-1124.2379368414906 (Hartree) NormRD= 0.0414249531393 SCF= 7 Eeigen=-1125.8198798666278 (Hartree) NormRD= 0.0085267410015 SCF= 8 Eeigen=-1124.0091178325265 (Hartree) NormRD= 0.0059525275038 SCF= 9 Eeigen=-1125.9554559545741 (Hartree) NormRD= 0.0068776422280 SCF= 10 Eeigen=-1124.9737686933581 (Hartree) NormRD= 0.0000207076164 SCF= 11 Eeigen=-1124.9346888496073 (Hartree) NormRD= 0.0000046591200 SCF= 12 Eeigen=-1124.9329660405469 (Hartree) NormRD= 0.0000015398920 SCF= 13 Eeigen=-1124.9333041426125 (Hartree) NormRD= 0.0000002070702 SCF= 14 Eeigen=-1124.9327516312949 (Hartree) NormRD= 0.0000000180118 SCF= 15 Eeigen=-1124.9333154765488 (Hartree) NormRD= 0.0000000021651 SCF= 16 Eeigen=-1124.9326964120407 (Hartree) NormRD= 0.0000000007985 SCF= 17 Eeigen=-1124.9333683969730 (Hartree) NormRD= 0.0000000008339 SCF= 18 Eeigen=-1124.9330101283567 (Hartree) NormRD= 0.0000000000051 SCF= 19 Eeigen=-1124.9330165782385 (Hartree) NormRD= 0.0000000000024 SCF= 20 Eeigen=-1124.9330165829765 (Hartree) NormRD= 0.0000000000024 SCF= 21 Eeigen=-1124.9330165862011 (Hartree) NormRD= 0.0000000000024 SCF= 22 Eeigen=-1124.9330165894175 (Hartree) NormRD= 0.0000000000024 SCF= 23 Eeigen=-1124.9330165926258 (Hartree) NormRD= 0.0000000000024 SCF= 24 Eeigen=-1124.9330165958240 (Hartree) NormRD= 0.0000000000024 SCF= 25 Eeigen=-1124.9330165990104 (Hartree) NormRD= 0.0000000000024 SCF= 26 Eeigen=-1124.9330166021878 (Hartree) NormRD= 0.0000000000024 SCF= 27 Eeigen=-1124.9330166053528 (Hartree) NormRD= 0.0000000000024 SCF= 28 Eeigen=-1124.9330166085090 (Hartree) NormRD= 0.0000000000024 SCF= 29 Eeigen=-1124.9330166116613 (Hartree) NormRD= 0.0000000000024 SCF= 30 Eeigen=-1124.9330166148009 (Hartree) NormRD= 0.0000000000024 SCF= 31 Eeigen=-1124.9330166179234 (Hartree) NormRD= 0.0000000000024 SCF= 32 Eeigen=-1124.9330166210466 (Hartree) NormRD= 0.0000000000024 SCF= 33 Eeigen=-1124.9330166241577 (Hartree) NormRD= 0.0000000000024 SCF= 34 Eeigen=-1124.9330166272575 (Hartree) NormRD= 0.0000000000024 SCF= 35 Eeigen=-1124.9330166303512 (Hartree) NormRD= 0.0000000000024 SCF= 36 Eeigen=-1124.9330166334312 (Hartree) NormRD= 0.0000000000024 SCF= 37 Eeigen=-1124.9330166365041 (Hartree) NormRD= 0.0000000000024 SCF= 38 Eeigen=-1124.9330166395646 (Hartree) NormRD= 0.0000000000024 SCF= 39 Eeigen=-1124.9330166426173 (Hartree) NormRD= 0.0000000000023 SCF= 40 Eeigen=-1124.9330166456627 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -375.2498323563250 n= 2 l= 0 -46.2934552488644 n= 2 l= 1 -40.3482657168177 n= 3 l= 0 -5.3816643927598 n= 3 l= 1 -3.6041528822288 n= 3 l= 2 -0.6688488013249 n= 4 l= 0 -0.3090364079686 n= 4 l= 1 -0.0620402262991 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1124.9330166456627 Ekin = 1974.2201922313716 EHart = 841.2314533384904 Exc = -72.7319031312827 Eec = -4685.2862727164747 Etot = Ekin + EHart + Exc + Eec Etot = -1942.5665302778955 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.30806832029677 l mu 0 1 0.22529803016413 l mu 0 2 0.94503045076631 l mu 0 3 1.95244372296933 l mu 0 4 3.18656795049975 l mu 1 0 -0.06067168811688 l mu 1 1 0.39475946000732 l mu 1 2 1.14019025360644 l mu 1 3 2.13641878907924 l mu 1 4 3.32583566240254 l mu 2 0 -0.65632888662935 l mu 2 1 0.22825326604451 l mu 2 2 0.77952276501205 l mu 2 3 1.64514622130222 l mu 2 4 2.81920948336672 l mu 3 0 0.44899148224519 l mu 3 1 1.07436261732452 l mu 3 2 1.92702816463234 l mu 3 3 3.00934222119930 l mu 3 4 4.32580176734846 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5