*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sc6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 21 max.ocupied.N 4 total.electron 21.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 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 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< 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 6.50000 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=-454.7115106516091 (Hartree) NormRD= 0.0100657901733 SCF= 2 Eeigen=-454.2077536751895 (Hartree) NormRD= 0.0075455404950 SCF= 3 Eeigen=-454.1876633973772 (Hartree) NormRD= 0.0074505032389 SCF= 4 Eeigen=-452.6062577487738 (Hartree) NormRD= 0.0025879359157 SCF= 5 Eeigen=-451.5520195138365 (Hartree) NormRD= 0.0009172188526 SCF= 6 Eeigen=-451.3096087342814 (Hartree) NormRD= 0.0000208728322 SCF= 7 Eeigen=-451.3095794571166 (Hartree) NormRD= 0.0000017445573 SCF= 8 Eeigen=-451.2793052925676 (Hartree) NormRD= 0.0000003254612 SCF= 9 Eeigen=-451.2912148911820 (Hartree) NormRD= 0.0000000796144 SCF= 10 Eeigen=-451.2843815788557 (Hartree) NormRD= 0.0000000213070 SCF= 11 Eeigen=-451.2878952297885 (Hartree) NormRD= 0.0000000077326 SCF= 12 Eeigen=-451.2857948612358 (Hartree) NormRD= 0.0000000026196 SCF= 13 Eeigen=-451.2869944176948 (Hartree) NormRD= 0.0000000008265 SCF= 14 Eeigen=-451.2863194759892 (Hartree) NormRD= 0.0000000002657 SCF= 15 Eeigen=-451.2866367814526 (Hartree) NormRD= 0.0000000000788 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -160.2082706095702 n= 2 l= 0 -17.1769198859331 n= 2 l= 1 -14.2082662783416 n= 3 l= 0 -1.9495335779454 n= 3 l= 1 -1.1983145013889 n= 3 l= 2 -0.0925375005425 n= 4 l= 0 -0.1105078468991 n= 4 l= 1 0.0253413912691 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -451.2866367814526 Ekin = 756.6494593157867 EHart = 319.6302125837643 Exc = -36.9616123403651 Eec = -1798.2976109248368 Etot = Ekin + EHart + Exc + Eec Etot = -758.9795513656510 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.10997155630748 l mu 0 1 0.41871073214394 l mu 0 2 1.17808606346920 l mu 0 3 2.05781212230527 l mu 0 4 3.13843784160745 l mu 1 0 -1.19625012803957 l mu 1 1 0.02642586664533 l mu 1 2 0.57969210008888 l mu 1 3 1.44902689126473 l mu 1 4 2.60606604994038 l mu 2 0 -0.09077379796624 l mu 2 1 0.27680711402120 l mu 2 2 0.89930940879986 l mu 2 3 1.81354517628772 l mu 2 4 3.02411524775213 l mu 3 0 0.40759179122450 l mu 3 1 1.04722780195777 l mu 3 2 1.94733474211749 l mu 3 3 3.09239801188057 l mu 3 4 4.47284953912443 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5