*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 9000 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 9 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 2.00000 <<< 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=-625.4021514194109 (Hartree) NormRD= 2.2684642535860 SCF= 2 Eeigen=-624.6149998782641 (Hartree) NormRD= 2.1114336885181 SCF= 3 Eeigen=-624.3862592559270 (Hartree) NormRD= 2.0452802297478 SCF= 4 Eeigen=-622.0457529236729 (Hartree) NormRD= 1.6858026618185 SCF= 5 Eeigen=-660.0102263022552 (Hartree) NormRD= 1.9870847508187 SCF= 6 Eeigen=-647.4725757323347 (Hartree) NormRD= 1.9182767039704 SCF= 7 Eeigen=-596.6546744536756 (Hartree) NormRD= 3.5938832356548 SCF= 8 Eeigen=-616.7287674229498 (Hartree) NormRD= 0.1124069206558 SCF= 9 Eeigen=-617.8698098838609 (Hartree) NormRD= 0.0282335022760 SCF= 10 Eeigen=-617.9223962717313 (Hartree) NormRD= 0.0066323413354 SCF= 11 Eeigen=-617.7442623947771 (Hartree) NormRD= 0.0011657449288 SCF= 12 Eeigen=-617.6842512764799 (Hartree) NormRD= 0.0001150358709 SCF= 13 Eeigen=-617.6005927620420 (Hartree) NormRD= 0.0000132616618 SCF= 14 Eeigen=-617.6345492631435 (Hartree) NormRD= 0.0000059593592 SCF= 15 Eeigen=-617.5549758432446 (Hartree) NormRD= 0.0000141817136 SCF= 16 Eeigen=-617.5907380837428 (Hartree) NormRD= 0.0000007805413 SCF= 17 Eeigen=-617.5995579491507 (Hartree) NormRD= 0.0000000379096 SCF= 18 Eeigen=-617.6014871024878 (Hartree) NormRD= 0.0000000010218 SCF= 19 Eeigen=-617.6016611663866 (Hartree) NormRD= 0.0000000009188 SCF= 20 Eeigen=-617.6016041060333 (Hartree) NormRD= 0.0000000004279 SCF= 21 Eeigen=-617.6015659480043 (Hartree) NormRD= 0.0000000002164 SCF= 22 Eeigen=-617.6015541768381 (Hartree) NormRD= 0.0000000001666 SCF= 23 Eeigen=-617.6015519365839 (Hartree) NormRD= 0.0000000001579 SCF= 24 Eeigen=-617.6015515730244 (Hartree) NormRD= 0.0000000001566 SCF= 25 Eeigen=-617.6015514806769 (Hartree) NormRD= 0.0000000001562 SCF= 26 Eeigen=-617.6015513884337 (Hartree) NormRD= 0.0000000001558 SCF= 27 Eeigen=-617.6015512962899 (Hartree) NormRD= 0.0000000001555 SCF= 28 Eeigen=-617.6015512042479 (Hartree) NormRD= 0.0000000001552 SCF= 29 Eeigen=-617.6015511123128 (Hartree) NormRD= 0.0000000001548 SCF= 30 Eeigen=-617.6015510204835 (Hartree) NormRD= 0.0000000001545 SCF= 31 Eeigen=-617.6015509287421 (Hartree) NormRD= 0.0000000001541 SCF= 32 Eeigen=-617.6015508371099 (Hartree) NormRD= 0.0000000001538 SCF= 33 Eeigen=-617.6015507455757 (Hartree) NormRD= 0.0000000001534 SCF= 34 Eeigen=-617.6015506541484 (Hartree) NormRD= 0.0000000001531 SCF= 35 Eeigen=-617.6015505628230 (Hartree) NormRD= 0.0000000001527 SCF= 36 Eeigen=-617.6015504715934 (Hartree) NormRD= 0.0000000001524 SCF= 37 Eeigen=-617.6015503804663 (Hartree) NormRD= 0.0000000001520 SCF= 38 Eeigen=-617.6015502894498 (Hartree) NormRD= 0.0000000001517 SCF= 39 Eeigen=-617.6015501985183 (Hartree) NormRD= 0.0000000001514 SCF= 40 Eeigen=-617.6015501077006 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -215.3786802234757 n= 2 l= 0 -24.3665533357787 n= 2 l= 1 -20.5186742870839 n= 3 l= 0 -2.6164244057722 n= 3 l= 1 -1.5892540095543 n= 3 l= 2 -0.0335887345046 n= 4 l= 0 -0.0627207252952 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -617.6015501077006 Ekin = 1056.8609648755339 EHart = 446.1665129668029 Exc = -46.6410985412788 Eec = -2505.0693846035824 Etot = Ekin + EHart + Exc + Eec Etot = -1048.6830053025244 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.61480328237671 l mu 0 1 -0.07808543856296 l mu 0 2 0.64361950631395 l mu 0 3 1.78686727215765 l mu 0 4 3.30101858737754 l mu 1 0 -1.58448847955336 l mu 1 1 0.11715604458983 l mu 1 2 0.89166813983635 l mu 1 3 2.11829411974829 l mu 1 4 3.75081959476759 l mu 2 0 -0.03010735866979 l mu 2 1 0.45425727227430 l mu 2 2 1.35347157566666 l mu 2 3 2.69548708217032 l mu 2 4 4.47006487520080 l mu 3 0 0.63846741223832 l mu 3 1 1.51096387050831 l mu 3 2 2.68331879497416 l mu 3 3 4.18614173670313 l mu 3 4 6.04717112649784 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5