*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 10000 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 7 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 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 0.10000 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=-458.2775924389808 (Hartree) NormRD= 0.9700232170435 SCF= 2 Eeigen=-457.7622243319180 (Hartree) NormRD= 0.8766409473427 SCF= 3 Eeigen=-457.6764752101555 (Hartree) NormRD= 0.8569993882123 SCF= 4 Eeigen=-455.4531250433741 (Hartree) NormRD= 0.2246005426286 SCF= 5 Eeigen=-453.6907545869998 (Hartree) NormRD= 0.0688566578624 SCF= 6 Eeigen=-452.5764788612405 (Hartree) NormRD= 0.0009237625480 SCF= 7 Eeigen=-452.7749139912290 (Hartree) NormRD= 0.0000709600710 SCF= 8 Eeigen=-452.6310817443412 (Hartree) NormRD= 0.0000119201275 SCF= 9 Eeigen=-452.7077182862431 (Hartree) NormRD= 0.0000036863784 SCF= 10 Eeigen=-452.6637023650204 (Hartree) NormRD= 0.0000011522180 SCF= 11 Eeigen=-452.6885232895165 (Hartree) NormRD= 0.0000003704182 SCF= 12 Eeigen=-452.6744611374621 (Hartree) NormRD= 0.0000001341916 SCF= 13 Eeigen=-452.6828243395013 (Hartree) NormRD= 0.0000000437395 SCF= 14 Eeigen=-452.6780171246558 (Hartree) NormRD= 0.0000000130058 SCF= 15 Eeigen=-452.6806498851194 (Hartree) NormRD= 0.0000000060110 SCF= 16 Eeigen=-452.6790362132968 (Hartree) NormRD= 0.0000000015705 SCF= 17 Eeigen=-452.6799136548377 (Hartree) NormRD= 0.0000000006282 SCF= 18 Eeigen=-452.6793223303080 (Hartree) NormRD= 0.0000000002175 SCF= 19 Eeigen=-452.6795371137875 (Hartree) NormRD= 0.0000000000001 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -161.0122339233033 n= 2 l= 0 -17.2955803885962 n= 2 l= 1 -14.1813378033185 n= 3 l= 0 -1.9260851329267 n= 3 l= 1 -1.1549187316322 n= 3 l= 2 -0.0478626277323 n= 4 l= 0 -0.0731681933492 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -452.6795371137875 Ekin = 766.8888966802306 EHart = 321.8183324177435 Exc = -37.2010905426008 Eec = -1813.9893306991305 Etot = Ekin + EHart + Exc + Eec Etot = -762.4831921437572 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.92451935791667 l mu 0 1 -0.07514958301846 l mu 0 2 0.56971944901807 l mu 0 3 1.58747256358825 l mu 0 4 2.94217638492631 l mu 1 0 -1.15287116541640 l mu 1 1 0.07737113935046 l mu 1 2 0.75098340619816 l mu 1 3 1.79471272989797 l mu 1 4 3.17214607789277 l mu 2 0 -0.04606267042190 l mu 2 1 0.36699497015920 l mu 2 2 1.11878107149926 l mu 2 3 2.22721396773851 l mu 2 4 3.69238953796295 l mu 3 0 0.49262768373822 l mu 3 1 1.20537500118950 l mu 3 2 2.18217366858358 l mu 3 3 3.45321671018411 l mu 3 4 5.03906597742121 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5