*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr7.0 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 2.197 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 7.00000 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=-619.6322186538797 (Hartree) NormRD= 0.0536750149718 SCF= 2 Eeigen=-618.8645350877202 (Hartree) NormRD= 0.0596167770458 SCF= 3 Eeigen=-618.8531726628155 (Hartree) NormRD= 0.0594479373576 SCF= 4 Eeigen=-614.9134140983575 (Hartree) NormRD= 0.0289332525970 SCF= 5 Eeigen=-615.4459928758197 (Hartree) NormRD= 0.0005983285060 SCF= 6 Eeigen=-614.5367606421938 (Hartree) NormRD= 0.0017685033876 SCF= 7 Eeigen=-614.8497060178215 (Hartree) NormRD= 0.0002377122328 SCF= 8 Eeigen=-614.9748073048235 (Hartree) NormRD= 0.0000230079267 SCF= 9 Eeigen=-615.0083221839026 (Hartree) NormRD= 0.0000039944800 SCF= 10 Eeigen=-615.0130962804185 (Hartree) NormRD= 0.0000015257617 SCF= 11 Eeigen=-615.0092202712209 (Hartree) NormRD= 0.0000004031852 SCF= 12 Eeigen=-615.0063103251757 (Hartree) NormRD= 0.0000000507219 SCF= 13 Eeigen=-615.0056138263317 (Hartree) NormRD= 0.0000000042008 SCF= 14 Eeigen=-615.0050227192834 (Hartree) NormRD= 0.0000000007392 SCF= 15 Eeigen=-615.0057238109493 (Hartree) NormRD= 0.0000000014825 SCF= 16 Eeigen=-615.0052828515198 (Hartree) NormRD= 0.0000000000103 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -213.9903444477352 n= 2 l= 0 -24.1152189602032 n= 2 l= 1 -20.5252785003742 n= 3 l= 0 -2.6241440438517 n= 3 l= 1 -1.6369293644111 n= 3 l= 2 -0.0894993263994 n= 4 l= 0 -0.1251241272312 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -615.0052828515198 Ekin = 1038.7023483617238 EHart = 442.9796755901199 Exc = -46.2855538633860 Eec = -2478.4122335186698 Etot = Ekin + EHart + Exc + Eec Etot = -1043.0157634302122 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.12441345025078 l mu 0 1 0.30402358342295 l mu 0 2 0.96394087630083 l mu 0 3 1.81064310732474 l mu 0 4 2.77697985990369 l mu 1 0 -1.63101960902497 l mu 1 1 0.01705594125622 l mu 1 2 0.45049553815132 l mu 1 3 1.16042481987043 l mu 1 4 2.12705849898957 l mu 2 0 -0.08491855823576 l mu 2 1 0.23965563239794 l mu 2 2 0.76231314378595 l mu 2 3 1.54779223908020 l mu 2 4 2.59680423658557 l mu 3 0 0.38425630696747 l mu 3 1 0.94298130187135 l mu 3 2 1.72866691860423 l mu 3 3 2.74274537026542 l mu 3 4 3.96216963065439 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5