*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr6.0 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 2.079 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 6.00000 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=-619.6276066645460 (Hartree) NormRD= 0.0568760944608 SCF= 2 Eeigen=-618.8597606959395 (Hartree) NormRD= 0.0621685279624 SCF= 3 Eeigen=-618.8477517131851 (Hartree) NormRD= 0.0619178861789 SCF= 4 Eeigen=-615.8818720068924 (Hartree) NormRD= 0.0273019955819 SCF= 5 Eeigen=-614.1929697480946 (Hartree) NormRD= 0.0114457075664 SCF= 6 Eeigen=-614.9770469070532 (Hartree) NormRD= 0.0027154324278 SCF= 7 Eeigen=-613.2296418931847 (Hartree) NormRD= 0.0072524515166 SCF= 8 Eeigen=-613.9961274234873 (Hartree) NormRD= 0.0004645177649 SCF= 9 Eeigen=-614.1982130261549 (Hartree) NormRD= 0.0000224900544 SCF= 10 Eeigen=-614.2416312751723 (Hartree) NormRD= 0.0000010040157 SCF= 11 Eeigen=-614.2484035920310 (Hartree) NormRD= 0.0000001072782 SCF= 12 Eeigen=-614.2484251964376 (Hartree) NormRD= 0.0000000384670 SCF= 13 Eeigen=-614.2472643109685 (Hartree) NormRD= 0.0000000095853 SCF= 14 Eeigen=-614.2459526190978 (Hartree) NormRD= 0.0000000019178 SCF= 15 Eeigen=-614.2459347387880 (Hartree) NormRD= 0.0000000005850 SCF= 16 Eeigen=-614.2451438113339 (Hartree) NormRD= 0.0000000012608 SCF= 17 Eeigen=-614.2455129653187 (Hartree) NormRD= 0.0000000000286 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -213.9552732126324 n= 2 l= 0 -24.0821887726391 n= 2 l= 1 -20.4923641730057 n= 3 l= 0 -2.5929014410326 n= 3 l= 1 -1.6059847860977 n= 3 l= 2 -0.0608316923431 n= 4 l= 0 -0.0905338963748 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -614.2455129653187 Ekin = 1038.8399649955584 EHart = 443.7061289582846 Exc = -46.3191659732181 Eec = -2479.1989832411837 Etot = Ekin + EHart + Exc + Eec Etot = -1042.9720552605588 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.08965795053392 l mu 0 1 0.51231290827914 l mu 0 2 1.42436121822188 l mu 0 3 2.51058116068432 l mu 0 4 3.78308156287382 l mu 1 0 -1.60009994017419 l mu 1 1 0.07255828874284 l mu 1 2 0.70336539439600 l mu 1 3 1.71679922934294 l mu 1 4 3.07496215236834 l mu 2 0 -0.05621688412525 l mu 2 1 0.36135092077383 l mu 2 2 1.10877523785462 l mu 2 3 2.23039618262607 l mu 2 4 3.71618454730526 l mu 3 0 0.53553975527878 l mu 3 1 1.31334936638341 l mu 3 2 2.40743173236000 l mu 3 3 3.79385845830897 l mu 3 4 5.42787541169157 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5