*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe5.0 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 1.946 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 5.00000 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=-747.2767743379272 (Hartree) NormRD= 0.0393502894396 SCF= 2 Eeigen=-746.3079349518714 (Hartree) NormRD= 0.0257669054723 SCF= 3 Eeigen=-746.2773411662811 (Hartree) NormRD= 0.0252930890874 SCF= 4 Eeigen=-744.6176886387676 (Hartree) NormRD= 0.0090986655759 SCF= 5 Eeigen=-742.9692078960768 (Hartree) NormRD= 0.0034916957926 SCF= 6 Eeigen=-741.7888033414943 (Hartree) NormRD= 0.0018931675955 SCF= 7 Eeigen=-741.3168576065829 (Hartree) NormRD= 0.0001174110868 SCF= 8 Eeigen=-741.0155789597899 (Hartree) NormRD= 0.0000748236239 SCF= 9 Eeigen=-741.2596937982750 (Hartree) NormRD= 0.0001312110472 SCF= 10 Eeigen=-741.1369597881653 (Hartree) NormRD= 0.0000036721074 SCF= 11 Eeigen=-741.1155824298293 (Hartree) NormRD= 0.0000000862282 SCF= 12 Eeigen=-741.1121831562981 (Hartree) NormRD= 0.0000000050569 SCF= 13 Eeigen=-741.1117063740861 (Hartree) NormRD= 0.0000000023785 SCF= 14 Eeigen=-741.1109873962565 (Hartree) NormRD= 0.0000000004014 SCF= 15 Eeigen=-741.1111334853183 (Hartree) NormRD= 0.0000000001994 SCF= 16 Eeigen=-741.1109806889278 (Hartree) NormRD= 0.0000000000200 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -254.2545411253116 n= 2 l= 0 -29.5112546217987 n= 2 l= 1 -25.4976040216496 n= 3 l= 0 -3.2857308902991 n= 3 l= 1 -2.1216638972769 n= 3 l= 2 -0.2174900286067 n= 4 l= 0 -0.1003402454201 n= 4 l= 1 0.1129605165104 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -741.1109806889278 Ekin = 1257.5671367554166 EHart = 537.7849697110001 Exc = -52.9700169863179 Eec = -3004.1318668638401 Etot = Ekin + EHart + Exc + Eec Etot = -1261.7497773837413 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.09951849306628 l mu 0 1 0.78150703321144 l mu 0 2 1.99694141511914 l mu 0 3 3.43818199200336 l mu 0 4 5.32746120136424 l mu 1 0 -2.11580767400053 l mu 1 1 0.15056610878824 l mu 1 2 1.13861411017533 l mu 1 3 2.67022887521124 l mu 1 4 4.63876427232919 l mu 2 0 -0.21095172974749 l mu 2 1 0.52050611063360 l mu 2 2 1.68348529398617 l mu 2 3 3.42595331694381 l mu 2 4 5.63684161572302 l mu 3 0 0.77780876981373 l mu 3 1 1.91348552061218 l mu 3 2 3.46185338578347 l mu 3 3 5.31581037655870 l mu 3 4 7.61258610805028 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5