*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe8.0 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 2.303 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 8.00000 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=-747.3655967314767 (Hartree) NormRD= 0.0285747791618 SCF= 2 Eeigen=-746.3972273686410 (Hartree) NormRD= 0.0186268768352 SCF= 3 Eeigen=-746.3789809406222 (Hartree) NormRD= 0.0184012283206 SCF= 4 Eeigen=-744.8963787985302 (Hartree) NormRD= 0.0047396775421 SCF= 5 Eeigen=-744.2121202502283 (Hartree) NormRD= 0.0022323680802 SCF= 6 Eeigen=-744.1099722394747 (Hartree) NormRD= 0.0002167671957 SCF= 7 Eeigen=-744.2130578832616 (Hartree) NormRD= 0.0000148274438 SCF= 8 Eeigen=-744.1254100875954 (Hartree) NormRD= 0.0000163950589 SCF= 9 Eeigen=-744.1760183571085 (Hartree) NormRD= 0.0000003311064 SCF= 10 Eeigen=-744.1767013403532 (Hartree) NormRD= 0.0000001599129 SCF= 11 Eeigen=-744.1803363411759 (Hartree) NormRD= 0.0000000400420 SCF= 12 Eeigen=-744.1746757836216 (Hartree) NormRD= 0.0000000754329 SCF= 13 Eeigen=-744.1775983813636 (Hartree) NormRD= 0.0000000030960 SCF= 14 Eeigen=-744.1781777406749 (Hartree) NormRD= 0.0000000001820 SCF= 15 Eeigen=-744.1781436763913 (Hartree) NormRD= 0.0000000000930 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -254.3849341685067 n= 2 l= 0 -29.6286956356703 n= 2 l= 1 -25.6154828884185 n= 3 l= 0 -3.4004156943555 n= 3 l= 1 -2.2362448277587 n= 3 l= 2 -0.3269916246012 n= 4 l= 0 -0.2186546759549 n= 4 l= 1 -0.0590819587009 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -744.1781436763913 Ekin = 1256.8877893357351 EHart = 534.9026515779906 Exc = -52.8512789055665 Eec = -3000.9102766000533 Etot = Ekin + EHart + Exc + Eec Etot = -1261.9711145918941 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21818600529261 l mu 0 1 0.13411530667024 l mu 0 2 0.60193913707123 l mu 0 3 1.24009437965285 l mu 0 4 1.99674084424047 l mu 1 0 -2.23034848006017 l mu 1 1 -0.04198079500978 l mu 1 2 0.27290497493965 l mu 1 3 0.79230066302350 l mu 1 4 1.51060175941128 l mu 2 0 -0.32029004826654 l mu 2 1 0.13645322304551 l mu 2 2 0.50839800250748 l mu 2 3 1.08723562027711 l mu 2 4 1.86912578971072 l mu 3 0 0.27638782012632 l mu 3 1 0.68994546026885 l mu 3 2 1.27199653749193 l mu 3 3 2.02671982519886 l mu 3 4 2.94235431919834 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5