*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 26 max.ocupied.N 4 total.electron 26.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 8000 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 1.90000 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 OFF pcc.ratio 0.25000 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 10.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-747.3353136310533 (Hartree) NormRD= 0.0299035030704 SCF= 2 Eeigen=-746.3673782629313 (Hartree) NormRD= 0.0193138653635 SCF= 3 Eeigen=-746.3465917593194 (Hartree) NormRD= 0.0189523952226 SCF= 4 Eeigen=-745.2338307261053 (Hartree) NormRD= 0.0076205889141 SCF= 5 Eeigen=-744.0975196072962 (Hartree) NormRD= 0.0028456423446 SCF= 6 Eeigen=-743.4784090919652 (Hartree) NormRD= 0.0012449302980 SCF= 7 Eeigen=-743.4604118264931 (Hartree) NormRD= 0.0000327546249 SCF= 8 Eeigen=-743.2801990406692 (Hartree) NormRD= 0.0000408113576 SCF= 9 Eeigen=-743.3555336228169 (Hartree) NormRD= 0.0000005973916 SCF= 10 Eeigen=-743.3571067242465 (Hartree) NormRD= 0.0000039228583 SCF= 11 Eeigen=-743.3563843323072 (Hartree) NormRD= 0.0000002291462 SCF= 12 Eeigen=-743.3563343866632 (Hartree) NormRD= 0.0000002084025 SCF= 13 Eeigen=-743.3557771912577 (Hartree) NormRD= 0.0000036536150 SCF= 14 Eeigen=-743.3551943347068 (Hartree) NormRD= 0.0000034521268 SCF= 15 Eeigen=-743.3452304774927 (Hartree) NormRD= 0.0000008777790 SCF= 16 Eeigen=-743.3456875876157 (Hartree) NormRD= 0.0000001033902 SCF= 17 Eeigen=-743.3424494484416 (Hartree) NormRD= 0.0000000147377 SCF= 18 Eeigen=-743.3454009586953 (Hartree) NormRD= 0.0000000169243 SCF= 19 Eeigen=-743.3436162522686 (Hartree) NormRD= 0.0000000002141 SCF= 20 Eeigen=-743.3438057113123 (Hartree) NormRD= 0.0000000000487 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -254.3484502111350 n= 2 l= 0 -29.5968360926697 n= 2 l= 1 -25.5835716335901 n= 3 l= 0 -3.3687760170174 n= 3 l= 1 -2.2044750776596 n= 3 l= 2 -0.2964583614565 n= 4 l= 0 -0.1912126815004 n= 4 l= 1 -0.0174379519301 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -743.3438057113123 Ekin = 1257.0359836662351 EHart = 535.6921818414477 Exc = -52.8811316306985 Eec = -3001.7642838351267 Etot = Ekin + EHart + Exc + Eec Etot = -1261.9172499581423 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19068038270080 l mu 0 1 0.31168393097234 l mu 0 2 1.05423233944525 l mu 0 3 1.98142456969713 l mu 0 4 3.06623975928144 l mu 1 0 -2.19855880521274 l mu 1 1 0.00482785390078 l mu 1 2 0.51881345599101 l mu 1 3 1.36141362580593 l mu 1 4 2.49407474700611 l mu 2 0 -0.28979998502665 l mu 2 1 0.24466769564262 l mu 2 2 0.85513980090670 l mu 2 3 1.79404595305154 l mu 2 4 3.04637912500033 l mu 3 0 0.43386882801036 l mu 3 1 1.07636637824971 l mu 3 2 1.98151307872627 l mu 3 3 3.13214370802819 l mu 3 4 4.47898067259750 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5