*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr6.0 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 2.079 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 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=-625.3993283945068 (Hartree) NormRD= 2.2581583608924 SCF= 2 Eeigen=-624.6126550186722 (Hartree) NormRD= 2.1018953902008 SCF= 3 Eeigen=-624.3948461402372 (Hartree) NormRD= 2.0360764569175 SCF= 4 Eeigen=-622.1698483140340 (Hartree) NormRD= 1.6390644981628 SCF= 5 Eeigen=-659.9987457111940 (Hartree) NormRD= 1.6726115851653 SCF= 6 Eeigen=-649.5311832437761 (Hartree) NormRD= 2.1206149632794 SCF= 7 Eeigen=-637.2214470371028 (Hartree) NormRD= 0.8035477562242 SCF= 8 Eeigen=-624.3720414085595 (Hartree) NormRD= 0.1150370542392 SCF= 9 Eeigen=-618.9884884223684 (Hartree) NormRD= 0.0503230848883 SCF= 10 Eeigen=-618.0625934397116 (Hartree) NormRD= 0.0074344591743 SCF= 11 Eeigen=-618.8329221596763 (Hartree) NormRD= 0.0015799948595 SCF= 12 Eeigen=-617.4417830376608 (Hartree) NormRD= 0.0046913395683 SCF= 13 Eeigen=-618.0150123460403 (Hartree) NormRD= 0.0004491044562 SCF= 14 Eeigen=-618.2080183010283 (Hartree) NormRD= 0.0000287177819 SCF= 15 Eeigen=-618.2572504274002 (Hartree) NormRD= 0.0000019827750 SCF= 16 Eeigen=-618.2667984014929 (Hartree) NormRD= 0.0000004724043 SCF= 17 Eeigen=-618.2677465896683 (Hartree) NormRD= 0.0000001759293 SCF= 18 Eeigen=-618.2665350029746 (Hartree) NormRD= 0.0000000337514 SCF= 19 Eeigen=-618.2662896274270 (Hartree) NormRD= 0.0000000030210 SCF= 20 Eeigen=-618.2659612461295 (Hartree) NormRD= 0.0000000003591 SCF= 21 Eeigen=-618.2663314375321 (Hartree) NormRD= 0.0000000006696 SCF= 22 Eeigen=-618.2661033659311 (Hartree) NormRD= 0.0000000001388 SCF= 23 Eeigen=-618.2660941114054 (Hartree) NormRD= 0.0000000000899 SCF= 24 Eeigen=-618.2660936691138 (Hartree) NormRD= 0.0000000000851 SCF= 25 Eeigen=-618.2660936325841 (Hartree) NormRD= 0.0000000000847 SCF= 26 Eeigen=-618.2660936170214 (Hartree) NormRD= 0.0000000000845 SCF= 27 Eeigen=-618.2660936015081 (Hartree) NormRD= 0.0000000000844 SCF= 28 Eeigen=-618.2660935860464 (Hartree) NormRD= 0.0000000000842 SCF= 29 Eeigen=-618.2660935706334 (Hartree) NormRD= 0.0000000000840 SCF= 30 Eeigen=-618.2660935552658 (Hartree) NormRD= 0.0000000000838 SCF= 31 Eeigen=-618.2660935399431 (Hartree) NormRD= 0.0000000000837 SCF= 32 Eeigen=-618.2660935246744 (Hartree) NormRD= 0.0000000000835 SCF= 33 Eeigen=-618.2660935094517 (Hartree) NormRD= 0.0000000000833 SCF= 34 Eeigen=-618.2660934942705 (Hartree) NormRD= 0.0000000000832 SCF= 35 Eeigen=-618.2660934791045 (Hartree) NormRD= 0.0000000000830 SCF= 36 Eeigen=-618.2660934640586 (Hartree) NormRD= 0.0000000000828 SCF= 37 Eeigen=-618.2660934490173 (Hartree) NormRD= 0.0000000000827 SCF= 38 Eeigen=-618.2660934340280 (Hartree) NormRD= 0.0000000000825 SCF= 39 Eeigen=-618.2660934190819 (Hartree) NormRD= 0.0000000000823 SCF= 40 Eeigen=-618.2660934041827 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -215.4085382214021 n= 2 l= 0 -24.3957671161579 n= 2 l= 1 -20.5478065265614 n= 3 l= 0 -2.6435699007532 n= 3 l= 1 -1.6159640793329 n= 3 l= 2 -0.0585403938252 n= 4 l= 0 -0.0950173230646 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -618.2660934041827 Ekin = 1056.7303736018903 EHart = 445.5297962823098 Exc = -46.6101495829204 Eec = -2504.3701729525633 Etot = Ekin + EHart + Exc + Eec Etot = -1048.7201526512836 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.64192484876811 l mu 0 1 -0.10885379022401 l mu 0 2 0.48185883800992 l mu 0 3 1.42093429119835 l mu 0 4 2.68213486050547 l mu 1 0 -1.61117761659080 l mu 1 1 0.06919546675012 l mu 1 2 0.69425182892091 l mu 1 3 1.69870374639854 l mu 1 4 3.04724702750067 l mu 2 0 -0.05510008520528 l mu 2 1 0.35927352354195 l mu 2 2 1.09393965199450 l mu 2 3 2.19071082932205 l mu 2 4 3.64882408213892 l mu 3 0 0.52981421901048 l mu 3 1 1.26421045328099 l mu 3 2 2.25170058476410 l mu 3 3 3.51033396321108 l mu 3 4 5.06053552986511 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5