*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe7.0 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 2.197 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 7.00000 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=-747.3469423747225 (Hartree) NormRD= 0.1146259450786 SCF= 2 Eeigen=-746.3837556229475 (Hartree) NormRD= 0.0189750493106 SCF= 3 Eeigen=-746.3756065486397 (Hartree) NormRD= 0.0187951057142 SCF= 4 Eeigen=-745.4993053542819 (Hartree) NormRD= 0.0961464229447 SCF= 5 Eeigen=-745.5076261006953 (Hartree) NormRD= 0.0084123623020 SCF= 6 Eeigen=-745.4046771494347 (Hartree) NormRD= 0.0076086884340 SCF= 7 Eeigen=-744.3924312427016 (Hartree) NormRD= 0.0894328274526 SCF= 8 Eeigen=-744.4559521791379 (Hartree) NormRD= 0.0859076766488 SCF= 9 Eeigen=-746.0263492325739 (Hartree) NormRD= 0.0217994490471 SCF= 10 Eeigen=-743.6307166413549 (Hartree) NormRD= 0.0049442152205 SCF= 11 Eeigen=-744.4766576382194 (Hartree) NormRD= 0.0034351561372 SCF= 12 Eeigen=-742.7388538483201 (Hartree) NormRD= 0.0057347623907 SCF= 13 Eeigen=-743.6054572126224 (Hartree) NormRD= 0.0000715936861 SCF= 14 Eeigen=-743.6980539520076 (Hartree) NormRD= 0.0000023731252 SCF= 15 Eeigen=-743.7080242314981 (Hartree) NormRD= 0.0000006509117 SCF= 16 Eeigen=-743.7088582494627 (Hartree) NormRD= 0.0000002008501 SCF= 17 Eeigen=-743.7087938076317 (Hartree) NormRD= 0.0000000284007 SCF= 18 Eeigen=-743.7083072062879 (Hartree) NormRD= 0.0000000027507 SCF= 19 Eeigen=-743.7090434917403 (Hartree) NormRD= 0.0000000009533 SCF= 20 Eeigen=-743.7081535366107 (Hartree) NormRD= 0.0000000016618 SCF= 21 Eeigen=-743.7086084762020 (Hartree) NormRD= 0.0000000000366 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -254.3641683632087 n= 2 l= 0 -29.6107443561162 n= 2 l= 1 -25.5975185646946 n= 3 l= 0 -3.3825845210705 n= 3 l= 1 -2.2183201442081 n= 3 l= 2 -0.3097417527986 n= 4 l= 0 -0.2037334772853 n= 4 l= 1 -0.0363977479180 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -743.7086084762020 Ekin = 1256.9668433621016 EHart = 535.3467610475685 Exc = -52.8677744844988 Eec = -3001.3865263842667 Etot = Ekin + EHart + Exc + Eec Etot = -1261.9406964590955 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20323398067040 l mu 0 1 0.23401352458750 l mu 0 2 0.86673347961327 l mu 0 3 1.68477229836457 l mu 0 4 2.63284322399034 l mu 1 0 -2.21240219142289 l mu 1 1 -0.01642845685977 l mu 1 2 0.41344741532978 l mu 1 3 1.12268147295510 l mu 1 4 2.08699122537918 l mu 2 0 -0.30305752921984 l mu 2 1 0.19827317416640 l mu 2 2 0.70917856360378 l mu 2 3 1.49828900716675 l mu 2 4 2.55726415000897 l mu 3 0 0.36888322177089 l mu 3 1 0.91739131455004 l mu 3 2 1.69040945264841 l mu 3 3 2.68399557127605 l mu 3 4 3.86255048374705 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5