*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti4.0 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 1.792 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 4.00000 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=-512.1409070016314 (Hartree) NormRD= 1.4724374200152 SCF= 2 Eeigen=-511.5379322885931 (Hartree) NormRD= 1.3486053868124 SCF= 3 Eeigen=-511.3438031149466 (Hartree) NormRD= 1.3129400226127 SCF= 4 Eeigen=-509.2093320119085 (Hartree) NormRD= 1.1054158092454 SCF= 5 Eeigen=-518.0757377438856 (Hartree) NormRD= 0.9743315025385 SCF= 6 Eeigen=-500.2906418763170 (Hartree) NormRD= 0.0597593662258 SCF= 7 Eeigen=-501.4270187316278 (Hartree) NormRD= 0.0057153712489 SCF= 8 Eeigen=-500.8278054953792 (Hartree) NormRD= 0.0008999825324 SCF= 9 Eeigen=-500.7700814074243 (Hartree) NormRD= 0.0001360973205 SCF= 10 Eeigen=-500.7174266937208 (Hartree) NormRD= 0.0000209883295 SCF= 11 Eeigen=-500.7029276637084 (Hartree) NormRD= 0.0000032564774 SCF= 12 Eeigen=-500.6964899260352 (Hartree) NormRD= 0.0000005069334 SCF= 13 Eeigen=-500.6942666309554 (Hartree) NormRD= 0.0000000797300 SCF= 14 Eeigen=-500.6935015070097 (Hartree) NormRD= 0.0000000126070 SCF= 15 Eeigen=-500.6930805504341 (Hartree) NormRD= 0.0000000019859 SCF= 16 Eeigen=-500.6929869232311 (Hartree) NormRD= 0.0000000003186 SCF= 17 Eeigen=-500.6929416358047 (Hartree) NormRD= 0.0000000000510 SCF= 18 Eeigen=-500.6929369885112 (Hartree) NormRD= 0.0000000000334 SCF= 19 Eeigen=-500.6929367977262 (Hartree) NormRD= 0.0000000000328 SCF= 20 Eeigen=-500.6929367783579 (Hartree) NormRD= 0.0000000000327 SCF= 21 Eeigen=-500.6929367590219 (Hartree) NormRD= 0.0000000000326 SCF= 22 Eeigen=-500.6929367396987 (Hartree) NormRD= 0.0000000000326 SCF= 23 Eeigen=-500.6929367203894 (Hartree) NormRD= 0.0000000000325 SCF= 24 Eeigen=-500.6929367011118 (Hartree) NormRD= 0.0000000000324 SCF= 25 Eeigen=-500.6929366818495 (Hartree) NormRD= 0.0000000000324 SCF= 26 Eeigen=-500.6929366626051 (Hartree) NormRD= 0.0000000000323 SCF= 27 Eeigen=-500.6929366433830 (Hartree) NormRD= 0.0000000000322 SCF= 28 Eeigen=-500.6929366241794 (Hartree) NormRD= 0.0000000000322 SCF= 29 Eeigen=-500.6929366049952 (Hartree) NormRD= 0.0000000000321 SCF= 30 Eeigen=-500.6929365858320 (Hartree) NormRD= 0.0000000000321 SCF= 31 Eeigen=-500.6929365666879 (Hartree) NormRD= 0.0000000000320 SCF= 32 Eeigen=-500.6929365475586 (Hartree) NormRD= 0.0000000000319 SCF= 33 Eeigen=-500.6929365284543 (Hartree) NormRD= 0.0000000000319 SCF= 34 Eeigen=-500.6929365093691 (Hartree) NormRD= 0.0000000000318 SCF= 35 Eeigen=-500.6929364903082 (Hartree) NormRD= 0.0000000000317 SCF= 36 Eeigen=-500.6929364712635 (Hartree) NormRD= 0.0000000000317 SCF= 37 Eeigen=-500.6929364522341 (Hartree) NormRD= 0.0000000000316 SCF= 38 Eeigen=-500.6929364332274 (Hartree) NormRD= 0.0000000000315 SCF= 39 Eeigen=-500.6929364142412 (Hartree) NormRD= 0.0000000000315 SCF= 40 Eeigen=-500.6929363952786 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -178.0429787142983 n= 2 l= 0 -19.3418557373429 n= 2 l= 1 -15.9881248534569 n= 3 l= 0 -1.9871224320081 n= 3 l= 1 -1.1370904444739 n= 3 l= 2 0.1272332655164 n= 4 l= 0 0.2739013142859 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -500.6929363952786 Ekin = 859.3902375677377 EHart = 363.7097256279851 Exc = -40.4256687488459 Eec = -2034.0236715874037 Etot = Ekin + EHart + Exc + Eec Etot = -851.3493771405268 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.98609563802398 l mu 0 1 0.25633208814304 l mu 0 2 1.91832699268447 l mu 0 3 4.28731509386885 l mu 0 4 7.24321685210472 l mu 1 0 -1.13449551430649 l mu 1 1 0.54347248267986 l mu 1 2 2.32378457237270 l mu 1 3 4.90040379035143 l mu 1 4 8.18982857277963 l mu 2 0 0.13035727094193 l mu 2 1 1.09309909848430 l mu 2 2 2.98323727855891 l mu 2 3 5.74842292752588 l mu 2 4 9.28961381335435 l mu 3 0 1.21350006672589 l mu 3 1 2.81371284097925 l mu 3 2 5.04741926965848 l mu 3 3 8.00758458982971 l mu 3 4 11.72457354865721 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5