*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti7.0 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 2.197 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 7.00000 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=-508.4210286484839 (Hartree) NormRD= 0.0153468671566 SCF= 2 Eeigen=-507.8364022437821 (Hartree) NormRD= 0.0101817005188 SCF= 3 Eeigen=-507.8180826181583 (Hartree) NormRD= 0.0100595974974 SCF= 4 Eeigen=-506.3029844421202 (Hartree) NormRD= 0.0029761316801 SCF= 5 Eeigen=-505.2341701526059 (Hartree) NormRD= 0.0011988523335 SCF= 6 Eeigen=-504.7318983291776 (Hartree) NormRD= 0.0002289252088 SCF= 7 Eeigen=-504.8016642576596 (Hartree) NormRD= 0.0000163247591 SCF= 8 Eeigen=-504.6776825065753 (Hartree) NormRD= 0.0000080936304 SCF= 9 Eeigen=-504.7562896641266 (Hartree) NormRD= 0.0000055421803 SCF= 10 Eeigen=-504.6889810009383 (Hartree) NormRD= 0.0000037258901 SCF= 11 Eeigen=-504.7437582687064 (Hartree) NormRD= 0.0000024924538 SCF= 12 Eeigen=-504.6988855261226 (Hartree) NormRD= 0.0000016711923 SCF= 13 Eeigen=-504.7356150716667 (Hartree) NormRD= 0.0000011199721 SCF= 14 Eeigen=-504.7055364703307 (Hartree) NormRD= 0.0000007509180 SCF= 15 Eeigen=-504.7301617183278 (Hartree) NormRD= 0.0000004669778 SCF= 16 Eeigen=-504.7107326944986 (Hartree) NormRD= 0.0000003118074 SCF= 17 Eeigen=-504.7265980921039 (Hartree) NormRD= 0.0000002208649 SCF= 18 Eeigen=-504.7132681640930 (Hartree) NormRD= 0.0000001479020 SCF= 19 Eeigen=-504.7241942218033 (Hartree) NormRD= 0.0000000994850 SCF= 20 Eeigen=-504.7152130044337 (Hartree) NormRD= 0.0000000668272 SCF= 21 Eeigen=-504.7225535917569 (Hartree) NormRD= 0.0000000500011 SCF= 22 Eeigen=-504.7162427795469 (Hartree) NormRD= 0.0000000333069 SCF= 23 Eeigen=-504.7214263456706 (Hartree) NormRD= 0.0000000223456 SCF= 24 Eeigen=-504.7171694921103 (Hartree) NormRD= 0.0000000150337 SCF= 25 Eeigen=-504.7206551726386 (Hartree) NormRD= 0.0000000101250 SCF= 26 Eeigen=-504.7177866391658 (Hartree) NormRD= 0.0000000068233 SCF= 27 Eeigen=-504.7201349509664 (Hartree) NormRD= 0.0000000045718 SCF= 28 Eeigen=-504.7182212650557 (Hartree) NormRD= 0.0000000030565 SCF= 29 Eeigen=-504.7197930314427 (Hartree) NormRD= 0.0000000020641 SCF= 30 Eeigen=-504.7184937707272 (Hartree) NormRD= 0.0000000013982 SCF= 31 Eeigen=-504.7195568854758 (Hartree) NormRD= 0.0000000009390 SCF= 32 Eeigen=-504.7186857197773 (Hartree) NormRD= 0.0000000006301 SCF= 33 Eeigen=-504.7193557677941 (Hartree) NormRD= 0.0000000003160 SCF= 34 Eeigen=-504.7190567727268 (Hartree) NormRD= 0.0000000000018 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -177.3906943553085 n= 2 l= 0 -19.4524407617297 n= 2 l= 1 -16.2749276571130 n= 3 l= 0 -2.2261535352217 n= 3 l= 1 -1.3978382557178 n= 3 l= 2 -0.1353205818646 n= 4 l= 0 -0.1366214137466 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -504.7190567727268 Ekin = 844.5770339531113 EHart = 356.3984382758968 Exc = -39.8778337435966 Eec = -2009.3294287896940 Etot = Ekin + EHart + Exc + Eec Etot = -848.2317903042826 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.13577357020959 l mu 0 1 0.30955766731790 l mu 0 2 0.97214136406370 l mu 0 3 1.78403836922391 l mu 0 4 2.71859352291391 l mu 1 0 -1.39206299852991 l mu 1 1 -0.00091956638484 l mu 1 2 0.44985559248897 l mu 1 3 1.17390257203519 l mu 1 4 2.15155779511373 l mu 2 0 -0.13145225786286 l mu 2 1 0.22174756053295 l mu 2 2 0.74243721862587 l mu 2 3 1.51654396745827 l mu 2 4 2.54514997709166 l mu 3 0 0.36039683687658 l mu 3 1 0.91042759314133 l mu 3 2 1.69532599898067 l mu 3 3 2.70799098874057 l mu 3 4 3.92513866829251 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5