*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 22 max.ocupied.N 4 total.electron 22.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 3.30000 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 2.00000 <<< 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 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-512.2347084908291 (Hartree) NormRD= 1.3056930930751 SCF= 2 Eeigen=-511.6370309963949 (Hartree) NormRD= 1.1924932324194 SCF= 3 Eeigen=-511.5457834362652 (Hartree) NormRD= 1.1629440548372 SCF= 4 Eeigen=-509.6976337113456 (Hartree) NormRD= 0.2684893856802 SCF= 5 Eeigen=-508.4304010075409 (Hartree) NormRD= 0.0954851599552 SCF= 6 Eeigen=-507.5672231496771 (Hartree) NormRD= 0.0100704859047 SCF= 7 Eeigen=-507.5719197783176 (Hartree) NormRD= 0.0013574230382 SCF= 8 Eeigen=-507.4803172818620 (Hartree) NormRD= 0.0001790287473 SCF= 9 Eeigen=-507.4898586248387 (Hartree) NormRD= 0.0000268656887 SCF= 10 Eeigen=-507.4789948917659 (Hartree) NormRD= 0.0000038774555 SCF= 11 Eeigen=-507.4810554558177 (Hartree) NormRD= 0.0000005999930 SCF= 12 Eeigen=-507.4796666026957 (Hartree) NormRD= 0.0000000898499 SCF= 13 Eeigen=-507.4801388108324 (Hartree) NormRD= 0.0000000140992 SCF= 14 Eeigen=-507.4798973943548 (Hartree) NormRD= 0.0000000021007 SCF= 15 Eeigen=-507.4798684552787 (Hartree) NormRD= 0.0000000003228 SCF= 16 Eeigen=-507.4798813665745 (Hartree) NormRD= 0.0000000000538 SCF= 17 Eeigen=-507.4798797046328 (Hartree) NormRD= 0.0000000000347 SCF= 18 Eeigen=-507.4798796549823 (Hartree) NormRD= 0.0000000000340 SCF= 19 Eeigen=-507.4798796503285 (Hartree) NormRD= 0.0000000000339 SCF= 20 Eeigen=-507.4798796456973 (Hartree) NormRD= 0.0000000000339 SCF= 21 Eeigen=-507.4798796410464 (Hartree) NormRD= 0.0000000000338 SCF= 22 Eeigen=-507.4798796364544 (Hartree) NormRD= 0.0000000000337 SCF= 23 Eeigen=-507.4798796318487 (Hartree) NormRD= 0.0000000000337 SCF= 24 Eeigen=-507.4798796272556 (Hartree) NormRD= 0.0000000000336 SCF= 25 Eeigen=-507.4798796226738 (Hartree) NormRD= 0.0000000000335 SCF= 26 Eeigen=-507.4798796180987 (Hartree) NormRD= 0.0000000000335 SCF= 27 Eeigen=-507.4798796135339 (Hartree) NormRD= 0.0000000000334 SCF= 28 Eeigen=-507.4798796089859 (Hartree) NormRD= 0.0000000000333 SCF= 29 Eeigen=-507.4798796044436 (Hartree) NormRD= 0.0000000000333 SCF= 30 Eeigen=-507.4798795999135 (Hartree) NormRD= 0.0000000000332 SCF= 31 Eeigen=-507.4798795953922 (Hartree) NormRD= 0.0000000000331 SCF= 32 Eeigen=-507.4798795908854 (Hartree) NormRD= 0.0000000000331 SCF= 33 Eeigen=-507.4798795863812 (Hartree) NormRD= 0.0000000000330 SCF= 34 Eeigen=-507.4798795818950 (Hartree) NormRD= 0.0000000000329 SCF= 35 Eeigen=-507.4798795774147 (Hartree) NormRD= 0.0000000000329 SCF= 36 Eeigen=-507.4798795729465 (Hartree) NormRD= 0.0000000000328 SCF= 37 Eeigen=-507.4798795684881 (Hartree) NormRD= 0.0000000000327 SCF= 38 Eeigen=-507.4798795640409 (Hartree) NormRD= 0.0000000000327 SCF= 39 Eeigen=-507.4798795596053 (Hartree) NormRD= 0.0000000000326 SCF= 40 Eeigen=-507.4798795551739 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -178.3749922327748 n= 2 l= 0 -19.6606009229343 n= 2 l= 1 -16.3073576845255 n= 3 l= 0 -2.2653555028399 n= 3 l= 1 -1.4088547301035 n= 3 l= 2 -0.1411033876236 n= 4 l= 0 -0.1492504875275 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -507.4798795551739 Ekin = 857.0291785328135 EHart = 357.5135466260349 Exc = -40.0843993299054 Eec = -2026.4974537803826 Etot = Ekin + EHart + Exc + Eec Etot = -852.0391279514396 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.26418073833410 l mu 0 1 -0.15518891094158 l mu 0 2 0.23096067782826 l mu 0 3 0.81449120378428 l mu 0 4 1.61914358691637 l mu 1 0 -1.40608581607919 l mu 1 1 -0.01776799673344 l mu 1 2 0.36418908630554 l mu 1 3 0.98071520985449 l mu 1 4 1.81922662969580 l mu 2 0 -0.13868997838336 l mu 2 1 0.18257334323708 l mu 2 2 0.62431982175229 l mu 2 3 1.28119186954094 l mu 2 4 2.15233277394976 l mu 3 0 0.30818486726320 l mu 3 1 0.76174824555148 l mu 3 2 1.38391869679064 l mu 3 3 2.17892568953783 l mu 3 4 3.15615310441898 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5