*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pd8.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 46 max.ocupied.N 5 total.electron 46.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.351 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc OFF log.deri.MinE -3.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4213.5350066045567 (Hartree) NormRD=19814.3385355360006 SCF= 2 Eeigen=-3530.3082497497126 (Hartree) NormRD=18752.3796661009401 SCF= 3 Eeigen=-3471.8682913150737 (Hartree) NormRD=18636.2778040168450 SCF= 4 Eeigen=-3521.3301679700789 (Hartree) NormRD=6359.4847985325887 SCF= 5 Eeigen=-3294.0526953530575 (Hartree) NormRD=2031.4913906165650 SCF= 6 Eeigen=-3166.4297087579748 (Hartree) NormRD=676.6307946443785 SCF= 7 Eeigen=-3077.2025211324180 (Hartree) NormRD=234.2647536530587 SCF= 8 Eeigen=-3053.1627772706697 (Hartree) NormRD= 81.1638957403308 SCF= 9 Eeigen=-3044.3277481669320 (Hartree) NormRD= 28.1450973984911 SCF= 10 Eeigen=-3039.4067154559607 (Hartree) NormRD= 9.7862225088763 SCF= 11 Eeigen=-3036.6584524678237 (Hartree) NormRD= 3.4117859082684 SCF= 12 Eeigen=-3035.1170927401731 (Hartree) NormRD= 1.1924153954315 SCF= 13 Eeigen=-3034.2446074734130 (Hartree) NormRD= 0.4176565603381 SCF= 14 Eeigen=-3033.7483183100831 (Hartree) NormRD= 0.1465851989288 SCF= 15 Eeigen=-3033.4651882160651 (Hartree) NormRD= 0.0515425660780 SCF= 16 Eeigen=-3033.3029881141333 (Hartree) NormRD= 0.0181522169805 SCF= 17 Eeigen=-3033.2103516841225 (Hartree) NormRD= 0.0064084334248 SCF= 18 Eeigen=-3033.1574181388974 (Hartree) NormRD= 0.0022628558156 SCF= 19 Eeigen=-3033.1270098346854 (Hartree) NormRD= 0.0007999060123 SCF= 20 Eeigen=-3033.1095449971626 (Hartree) NormRD= 0.0002830313919 SCF= 21 Eeigen=-3033.0995048322420 (Hartree) NormRD= 0.0001002274383 SCF= 22 Eeigen=-3033.0937312087513 (Hartree) NormRD= 0.0000355176012 SCF= 23 Eeigen=-3033.0904103240300 (Hartree) NormRD= 0.0000125938818 SCF= 24 Eeigen=-3033.0885003344333 (Hartree) NormRD= 0.0000044677996 SCF= 25 Eeigen=-3033.0874021465552 (Hartree) NormRD= 0.0000015856584 SCF= 26 Eeigen=-3033.0867710825987 (Hartree) NormRD= 0.0000005629575 SCF= 27 Eeigen=-3033.0864087537598 (Hartree) NormRD= 0.0000001999235 SCF= 28 Eeigen=-3033.0862009559473 (Hartree) NormRD= 0.0000000710150 SCF= 29 Eeigen=-3033.0860819530421 (Hartree) NormRD= 0.0000000252298 SCF= 30 Eeigen=-3033.0860139209553 (Hartree) NormRD= 0.0000000089647 SCF= 31 Eeigen=-3033.0859751095445 (Hartree) NormRD= 0.0000000031857 SCF= 32 Eeigen=-3033.0859530229814 (Hartree) NormRD= 0.0000000011321 SCF= 33 Eeigen=-3033.0859404905964 (Hartree) NormRD= 0.0000000004024 SCF= 34 Eeigen=-3033.0859334036522 (Hartree) NormRD= 0.0000000001430 SCF= 35 Eeigen=-3033.0859317975419 (Hartree) NormRD= 0.0000000001003 SCF= 36 Eeigen=-3033.0859316084757 (Hartree) NormRD= 0.0000000000957 SCF= 37 Eeigen=-3033.0859315899761 (Hartree) NormRD= 0.0000000000953 SCF= 38 Eeigen=-3033.0859315819944 (Hartree) NormRD= 0.0000000000951 SCF= 39 Eeigen=-3033.0859315740176 (Hartree) NormRD= 0.0000000000949 SCF= 40 Eeigen=-3033.0859315660678 (Hartree) NormRD= 0.0000000000947 SCF= 41 Eeigen=-3033.0859315580888 (Hartree) NormRD= 0.0000000000945 SCF= 42 Eeigen=-3033.0859315501461 (Hartree) NormRD= 0.0000000000943 SCF= 43 Eeigen=-3033.0859315421958 (Hartree) NormRD= 0.0000000000941 SCF= 44 Eeigen=-3033.0859315342645 (Hartree) NormRD= 0.0000000000939 SCF= 45 Eeigen=-3033.0859315263401 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -886.1998657003003 n= 2 l= 0 -129.5795281124181 n= 2 l= 1 -116.3605952949359 n= 3 l= 0 -23.4354614053895 n= 3 l= 1 -19.1184786492102 n= 3 l= 2 -12.0821132286657 n= 4 l= 0 -3.2477306661781 n= 4 l= 1 -2.0094097078416 n= 4 l= 2 -0.2491113912112 n= 5 l= 0 -0.1667230382831 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3033.0859315263401 Ekin = 5233.8282616803544 EHart = 2054.9933851323071 Exc = -139.1692276139554 Eec = -12192.3781712916352 Etot = Ekin + EHart + Exc + Eec Etot = -5042.7257520929288 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.24622008321105 l mu 0 1 -0.17501819341843 l mu 0 2 0.13776094775204 l mu 0 3 0.56015742414240 l mu 0 4 1.16484340168832 l mu 1 0 -2.00624556689236 l mu 1 1 -0.01687308752509 l mu 1 2 0.25583013680633 l mu 1 3 0.71064442656643 l mu 1 4 1.34405035286296 l mu 2 0 -0.24670957561725 l mu 2 1 0.15109965439485 l mu 2 2 0.49061572194767 l mu 2 3 1.00327856346126 l mu 2 4 1.68029761827654 l mu 3 0 0.26365067459812 l mu 3 1 0.61171738013126 l mu 3 2 1.06118903222653 l mu 3 3 1.60236767205437 l mu 3 4 2.26567541919684 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5