*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 22 max.ocupied.N 4 total.electron 22.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 6000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 log.deri.R 2.60000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-508.4111806713840 (Hartree) NormRD= 0.0186129983696 SCF= 2 Eeigen=-507.8267158967503 (Hartree) NormRD= 0.0125114199975 SCF= 3 Eeigen=-507.8046654429998 (Hartree) NormRD= 0.0123532674314 SCF= 4 Eeigen=-506.0726991686515 (Hartree) NormRD= 0.0038546343794 SCF= 5 Eeigen=-504.7213584962673 (Hartree) NormRD= 0.0015522289032 SCF= 6 Eeigen=-503.9682607934078 (Hartree) NormRD= 0.0003487414681 SCF= 7 Eeigen=-503.9716190192318 (Hartree) NormRD= 0.0000291820696 SCF= 8 Eeigen=-503.8114306673936 (Hartree) NormRD= 0.0000109173545 SCF= 9 Eeigen=-503.8966296458348 (Hartree) NormRD= 0.0000067308028 SCF= 10 Eeigen=-503.8258656919880 (Hartree) NormRD= 0.0000039021960 SCF= 11 Eeigen=-503.8791704521031 (Hartree) NormRD= 0.0000022775723 SCF= 12 Eeigen=-503.8383434552630 (Hartree) NormRD= 0.0000013206061 SCF= 13 Eeigen=-503.8694185783592 (Hartree) NormRD= 0.0000007612114 SCF= 14 Eeigen=-503.8458169863598 (Hartree) NormRD= 0.0000005200270 SCF= 15 Eeigen=-503.8648833494746 (Hartree) NormRD= 0.0000003370265 SCF= 16 Eeigen=-503.8496556169293 (Hartree) NormRD= 0.0000001856747 SCF= 17 Eeigen=-503.8612136258429 (Hartree) NormRD= 0.0000001155857 SCF= 18 Eeigen=-503.8520495450890 (Hartree) NormRD= 0.0000000685043 SCF= 19 Eeigen=-503.8591274466679 (Hartree) NormRD= 0.0000000405099 SCF= 20 Eeigen=-503.8536886857940 (Hartree) NormRD= 0.0000000239723 SCF= 21 Eeigen=-503.8578741209777 (Hartree) NormRD= 0.0000000141707 SCF= 22 Eeigen=-503.8546658409453 (Hartree) NormRD= 0.0000000083687 SCF= 23 Eeigen=-503.8571393994184 (Hartree) NormRD= 0.0000000049859 SCF= 24 Eeigen=-503.8552328463651 (Hartree) NormRD= 0.0000000029457 SCF= 25 Eeigen=-503.8566999138270 (Hartree) NormRD= 0.0000000017418 SCF= 26 Eeigen=-503.8555727472480 (Hartree) NormRD= 0.0000000010294 SCF= 27 Eeigen=-503.8564399210812 (Hartree) NormRD= 0.0000000006090 SCF= 28 Eeigen=-503.8557729329173 (Hartree) NormRD= 0.0000000003603 SCF= 29 Eeigen=-503.8560853855420 (Hartree) NormRD= 0.0000000000022 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -177.3471379853082 n= 2 l= 0 -19.4119589590461 n= 2 l= 1 -16.2344544946831 n= 3 l= 0 -2.1883118118084 n= 3 l= 1 -1.3604213211228 n= 3 l= 2 -0.1006259891726 n= 4 l= 0 -0.0953805000180 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -503.8560853855420 Ekin = 844.8004095117759 EHart = 357.2120140194679 Exc = -39.9182183012308 Eec = -2010.2641643456889 Etot = Ekin + EHart + Exc + Eec Etot = -848.1699591156757 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.09431137447986 l mu 0 1 0.53009272207171 l mu 0 2 1.42420401956775 l mu 0 3 2.45350236978517 l mu 0 4 3.73060873060247 l mu 1 0 -1.35469980581756 l mu 1 1 0.06004581332079 l mu 1 2 0.71534655456027 l mu 1 3 1.74693934718906 l mu 1 4 3.11816636042659 l mu 2 0 -0.09671431951272 l mu 2 1 0.34503415230504 l mu 2 2 1.08612354762637 l mu 2 3 2.18316595357733 l mu 2 4 3.63782652798479 l mu 3 0 0.50703984912097 l mu 3 1 1.27891630826578 l mu 3 2 2.37257664169763 l mu 3 3 3.75473092703678 l mu 3 4 5.40010969048640 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5