*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti8.0 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 2.303 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 8.00000 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=-512.2373915819593 (Hartree) NormRD= 1.3030504288637 SCF= 2 Eeigen=-511.6395542184050 (Hartree) NormRD= 1.1901342466586 SCF= 3 Eeigen=-511.5505193306547 (Hartree) NormRD= 1.1606498073471 SCF= 4 Eeigen=-509.7562855029272 (Hartree) NormRD= 0.2669254288883 SCF= 5 Eeigen=-508.5685361178550 (Hartree) NormRD= 0.0937585910526 SCF= 6 Eeigen=-507.7239454089010 (Hartree) NormRD= 0.0099364291703 SCF= 7 Eeigen=-507.7403884680181 (Hartree) NormRD= 0.0013476555344 SCF= 8 Eeigen=-507.6482939185719 (Hartree) NormRD= 0.0001779302055 SCF= 9 Eeigen=-507.6605050671693 (Hartree) NormRD= 0.0000268210622 SCF= 10 Eeigen=-507.6491476136293 (Hartree) NormRD= 0.0000038645191 SCF= 11 Eeigen=-507.6517484457208 (Hartree) NormRD= 0.0000006003230 SCF= 12 Eeigen=-507.6502217897722 (Hartree) NormRD= 0.0000000898789 SCF= 13 Eeigen=-507.6508014211764 (Hartree) NormRD= 0.0000000141589 SCF= 14 Eeigen=-507.6505238260985 (Hartree) NormRD= 0.0000000020930 SCF= 15 Eeigen=-507.6505225098433 (Hartree) NormRD= 0.0000000003234 SCF= 16 Eeigen=-507.6505175922010 (Hartree) NormRD= 0.0000000000501 SCF= 17 Eeigen=-507.6505186478370 (Hartree) NormRD= 0.0000000000324 SCF= 18 Eeigen=-507.6505186797255 (Hartree) NormRD= 0.0000000000318 SCF= 19 Eeigen=-507.6505186829498 (Hartree) NormRD= 0.0000000000317 SCF= 20 Eeigen=-507.6505186861620 (Hartree) NormRD= 0.0000000000316 SCF= 21 Eeigen=-507.6505186893709 (Hartree) NormRD= 0.0000000000316 SCF= 22 Eeigen=-507.6505186925729 (Hartree) NormRD= 0.0000000000315 SCF= 23 Eeigen=-507.6505186957674 (Hartree) NormRD= 0.0000000000314 SCF= 24 Eeigen=-507.6505186989526 (Hartree) NormRD= 0.0000000000314 SCF= 25 Eeigen=-507.6505187021376 (Hartree) NormRD= 0.0000000000313 SCF= 26 Eeigen=-507.6505187053164 (Hartree) NormRD= 0.0000000000313 SCF= 27 Eeigen=-507.6505187084829 (Hartree) NormRD= 0.0000000000312 SCF= 28 Eeigen=-507.6505187116453 (Hartree) NormRD= 0.0000000000311 SCF= 29 Eeigen=-507.6505187148057 (Hartree) NormRD= 0.0000000000311 SCF= 30 Eeigen=-507.6505187179560 (Hartree) NormRD= 0.0000000000310 SCF= 31 Eeigen=-507.6505187211010 (Hartree) NormRD= 0.0000000000309 SCF= 32 Eeigen=-507.6505187242428 (Hartree) NormRD= 0.0000000000309 SCF= 33 Eeigen=-507.6505187273717 (Hartree) NormRD= 0.0000000000308 SCF= 34 Eeigen=-507.6505187305042 (Hartree) NormRD= 0.0000000000308 SCF= 35 Eeigen=-507.6505187336243 (Hartree) NormRD= 0.0000000000307 SCF= 36 Eeigen=-507.6505187367409 (Hartree) NormRD= 0.0000000000306 SCF= 37 Eeigen=-507.6505187398460 (Hartree) NormRD= 0.0000000000306 SCF= 38 Eeigen=-507.6505187429490 (Hartree) NormRD= 0.0000000000305 SCF= 39 Eeigen=-507.6505187460465 (Hartree) NormRD= 0.0000000000304 SCF= 40 Eeigen=-507.6505187491392 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -178.3838102598173 n= 2 l= 0 -19.6685973421427 n= 2 l= 1 -16.3153386339361 n= 3 l= 0 -2.2730144486571 n= 3 l= 1 -1.4164695568554 n= 3 l= 2 -0.1481144068509 n= 4 l= 0 -0.1562983447269 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -507.6505187491392 Ekin = 856.9914783621656 EHart = 357.3506819995442 Exc = -40.0766694750761 Eec = -2026.3147096877544 Etot = Ekin + EHart + Exc + Eec Etot = -852.0492188011208 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.27182002097012 l mu 0 1 -0.16209163321049 l mu 0 2 0.18034938955899 l mu 0 3 0.68148112104071 l mu 0 4 1.37929141995520 l mu 1 0 -1.41369795472628 l mu 1 1 -0.02955619063163 l mu 1 2 0.29918763894936 l mu 1 3 0.83024738684198 l mu 1 4 1.55701015562628 l mu 2 0 -0.14571845226994 l mu 2 1 0.15284385304568 l mu 2 2 0.53432542149312 l mu 2 3 1.10411709537866 l mu 2 4 1.85997853314887 l mu 3 0 0.26944503877571 l mu 3 1 0.66713634865136 l mu 3 2 1.21492727641631 l mu 3 3 1.91366601164696 l mu 3 4 2.77026584251479 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5