*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe7.5 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 2.251 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 7.50000 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=-747.3569099600768 (Hartree) NormRD= 0.0287297519246 SCF= 2 Eeigen=-746.3883112191610 (Hartree) NormRD= 0.0187945622818 SCF= 3 Eeigen=-746.3694474524083 (Hartree) NormRD= 0.0184566849105 SCF= 4 Eeigen=-745.3197221518781 (Hartree) NormRD= 0.0072517975304 SCF= 5 Eeigen=-744.3435564262851 (Hartree) NormRD= 0.0028148361226 SCF= 6 Eeigen=-743.9221595581605 (Hartree) NormRD= 0.0010360424257 SCF= 7 Eeigen=-744.0525570284854 (Hartree) NormRD= 0.0000385757431 SCF= 8 Eeigen=-743.8907788844815 (Hartree) NormRD= 0.0000472908577 SCF= 9 Eeigen=-743.9708830955873 (Hartree) NormRD= 0.0000011584727 SCF= 10 Eeigen=-743.9762701304484 (Hartree) NormRD= 0.0000004008255 SCF= 11 Eeigen=-743.9771232589247 (Hartree) NormRD= 0.0000001004666 SCF= 12 Eeigen=-743.9776293279583 (Hartree) NormRD= 0.0000000115688 SCF= 13 Eeigen=-743.9775842156878 (Hartree) NormRD= 0.0000000009675 SCF= 14 Eeigen=-743.9779739786052 (Hartree) NormRD= 0.0000000002090 SCF= 15 Eeigen=-743.9775705391911 (Hartree) NormRD= 0.0000000003364 SCF= 16 Eeigen=-743.9776835083657 (Hartree) NormRD= 0.0000000000947 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -254.3759743422339 n= 2 l= 0 -29.6210222405286 n= 2 l= 1 -25.6078128308116 n= 3 l= 0 -3.3927957050672 n= 3 l= 1 -2.2285772199064 n= 3 l= 2 -0.3196063826021 n= 4 l= 0 -0.2124477177050 n= 4 l= 1 -0.0496726150806 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -743.9776835083657 Ekin = 1256.9196609455591 EHart = 535.0919844882865 Exc = -52.8582058757345 Eec = -3001.1113357525451 Etot = Ekin + EHart + Exc + Eec Etot = -1261.9578961944339 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21196804967618 l mu 0 1 0.17679796076106 l mu 0 2 0.71908641947728 l mu 0 3 1.44122652564693 l mu 0 4 2.28427584473279 l mu 1 0 -2.22266585670595 l mu 1 1 -0.03135983070601 l mu 1 2 0.33393558422576 l mu 1 3 0.93777349233721 l mu 1 4 1.76645244706830 l mu 2 0 -0.31290763818906 l mu 2 1 0.16330061263864 l mu 2 2 0.59670504370349 l mu 2 3 1.26868978943246 l mu 2 4 2.17401417673187 l mu 3 0 0.31756141786869 l mu 3 1 0.79142835204897 l mu 3 2 1.45885346182697 l mu 3 3 2.32186642452788 l mu 3 4 3.35877332613938 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5