*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr7.5 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 2.251 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 7.50000 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=-619.6362214804698 (Hartree) NormRD= 0.0529969766318 SCF= 2 Eeigen=-618.8684450733322 (Hartree) NormRD= 0.0591158999677 SCF= 3 Eeigen=-618.8572422210015 (Hartree) NormRD= 0.0589673657432 SCF= 4 Eeigen=-614.4969740509963 (Hartree) NormRD= 0.0340405959383 SCF= 5 Eeigen=-616.7275921024203 (Hartree) NormRD= 0.0156399034106 SCF= 6 Eeigen=-612.6433056129904 (Hartree) NormRD= 0.0528062970115 SCF= 7 Eeigen=-614.5111314060919 (Hartree) NormRD= 0.0040624247331 SCF= 8 Eeigen=-615.0361141563162 (Hartree) NormRD= 0.0003457637779 SCF= 9 Eeigen=-615.1841603490919 (Hartree) NormRD= 0.0000317925016 SCF= 10 Eeigen=-615.2173949104086 (Hartree) NormRD= 0.0000053194145 SCF= 11 Eeigen=-615.2220995310385 (Hartree) NormRD= 0.0000014475486 SCF= 12 Eeigen=-615.2210946488296 (Hartree) NormRD= 0.0000003235753 SCF= 13 Eeigen=-615.2205533212870 (Hartree) NormRD= 0.0000000366458 SCF= 14 Eeigen=-615.2199881383860 (Hartree) NormRD= 0.0000000044464 SCF= 15 Eeigen=-615.2198051391211 (Hartree) NormRD= 0.0000000003983 SCF= 16 Eeigen=-615.2196021803145 (Hartree) NormRD= 0.0000000000587 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -214.0006148053132 n= 2 l= 0 -24.1244631737614 n= 2 l= 1 -20.5344813793036 n= 3 l= 0 -2.6329883711641 n= 3 l= 1 -1.6457348061959 n= 3 l= 2 -0.0976150599765 n= 4 l= 0 -0.1340970669574 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -615.2196021803145 Ekin = 1038.6654163538622 EHart = 442.7756833564231 Exc = -46.2765362175504 Eec = -2478.1934211786884 Etot = Ekin + EHart + Exc + Eec Etot = -1043.0288576859534 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.13343282006115 l mu 0 1 0.23856109989815 l mu 0 2 0.80473001783223 l mu 0 3 1.55214539721125 l mu 0 4 2.41711121335807 l mu 1 0 -1.63982656849848 l mu 1 1 0.00119668743424 l mu 1 2 0.36887948185288 l mu 1 3 0.97416857091390 l mu 1 4 1.80365709776759 l mu 2 0 -0.09304426254968 l mu 2 1 0.20025786650987 l mu 2 2 0.64645687930293 l mu 2 3 1.31771972863001 l mu 2 4 2.21541624537974 l mu 3 0 0.33215510163010 l mu 3 1 0.81486398668291 l mu 3 2 1.49278785082487 l mu 3 3 2.37056847550004 l mu 3 4 3.43533799798145 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5