*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 7000 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.80000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 log.deri.R 2.40000 <<< 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 5.50000 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=-619.6284297611760 (Hartree) NormRD= 0.0605637889598 SCF= 2 Eeigen=-618.8599151682107 (Hartree) NormRD= 0.0653434294236 SCF= 3 Eeigen=-618.8471105594779 (Hartree) NormRD= 0.0650981352560 SCF= 4 Eeigen=-615.4600842577994 (Hartree) NormRD= 0.0278606493077 SCF= 5 Eeigen=-613.6920696312081 (Hartree) NormRD= 0.0105487645054 SCF= 6 Eeigen=-614.2908232416393 (Hartree) NormRD= 0.0020127127538 SCF= 7 Eeigen=-612.7444315282804 (Hartree) NormRD= 0.0049127466623 SCF= 8 Eeigen=-613.3942252580932 (Hartree) NormRD= 0.0002847530089 SCF= 9 Eeigen=-613.5554518550198 (Hartree) NormRD= 0.0000122987655 SCF= 10 Eeigen=-613.5869734571754 (Hartree) NormRD= 0.0000005714593 SCF= 11 Eeigen=-613.5905716838435 (Hartree) NormRD= 0.0000001164795 SCF= 12 Eeigen=-613.5895035511875 (Hartree) NormRD= 0.0000000428023 SCF= 13 Eeigen=-613.5868398896323 (Hartree) NormRD= 0.0000000090568 SCF= 14 Eeigen=-613.5859124133498 (Hartree) NormRD= 0.0000000011806 SCF= 15 Eeigen=-613.5850410122137 (Hartree) NormRD= 0.0000000005168 SCF= 16 Eeigen=-613.5856946541330 (Hartree) NormRD= 0.0000000021455 SCF= 17 Eeigen=-613.5854212609930 (Hartree) NormRD= 0.0000000005832 SCF= 18 Eeigen=-613.5852343082170 (Hartree) NormRD= 0.0000000000854 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -213.9253899262581 n= 2 l= 0 -24.0532103983458 n= 2 l= 1 -20.4634698592225 n= 3 l= 0 -2.5660367014544 n= 3 l= 1 -1.5795055834200 n= 3 l= 2 -0.0360659469898 n= 4 l= 0 -0.0577778652963 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -613.5852343082170 Ekin = 1038.9708587286991 EHart = 444.3365353859386 Exc = -46.3497520333685 Eec = -2479.8903081261587 Etot = Ekin + EHart + Exc + Eec Etot = -1042.9326660448896 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.05675144666805 l mu 0 1 0.67961911460677 l mu 0 2 1.75582899464431 l mu 0 3 2.99660850051203 l mu 0 4 4.52073625281715 l mu 1 0 -1.57364961402417 l mu 1 1 0.12125865186362 l mu 1 2 0.90351254710901 l mu 1 3 2.14157693659506 l mu 1 4 3.78430846574165 l mu 2 0 -0.03140631714911 l mu 2 1 0.45751995515979 l mu 2 2 1.37542326642830 l mu 2 3 2.75030759204204 l mu 2 4 4.55399019825511 l mu 3 0 0.64810461478018 l mu 3 1 1.58849849716856 l mu 3 2 2.90507069530823 l mu 3 3 4.54495020899762 l mu 3 4 6.47593311333971 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5