*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rh6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 45 max.ocupied.N 5 total.electron 45.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 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 ON log.deri.MinE -3.00000 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 0.01000 pcc.ratio.origin 6.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3972.8806054362908 (Hartree) NormRD=18125.5593487634324 SCF= 2 Eeigen=-3340.8622364576272 (Hartree) NormRD=17138.9372574569898 SCF= 3 Eeigen=-3294.7893938879915 (Hartree) NormRD=16924.4385773752656 SCF= 4 Eeigen=-3323.9548356733208 (Hartree) NormRD=5760.1341620684698 SCF= 5 Eeigen=-3064.3279548264168 (Hartree) NormRD=1763.6240440761942 SCF= 6 Eeigen=-2980.7679733847208 (Hartree) NormRD=617.0263375988912 SCF= 7 Eeigen=-2909.7227802380976 (Hartree) NormRD=213.6127378174578 SCF= 8 Eeigen=-2890.0610153808011 (Hartree) NormRD= 73.7948971789944 SCF= 9 Eeigen=-2882.9004062742033 (Hartree) NormRD= 25.5197769781929 SCF= 10 Eeigen=-2878.8354419566936 (Hartree) NormRD= 8.8562326544351 SCF= 11 Eeigen=-2876.4017900191511 (Hartree) NormRD= 3.0835990422064 SCF= 12 Eeigen=-2874.9533026383965 (Hartree) NormRD= 1.0768548428799 SCF= 13 Eeigen=-2874.0911038396962 (Hartree) NormRD= 0.3769933518319 SCF= 14 Eeigen=-2873.5786165394475 (Hartree) NormRD= 0.1322844484910 SCF= 15 Eeigen=-2873.2739833156188 (Hartree) NormRD= 0.0465101115025 SCF= 16 Eeigen=-2873.0935550911477 (Hartree) NormRD= 0.0163809496176 SCF= 17 Eeigen=-2872.9865266393740 (Hartree) NormRD= 0.0057781640808 SCF= 18 Eeigen=-2872.9231422441530 (Hartree) NormRD= 0.0020410700486 SCF= 19 Eeigen=-2872.8852558805152 (Hartree) NormRD= 0.0007235211119 SCF= 20 Eeigen=-2872.8631297922320 (Hartree) NormRD= 0.0002560526794 SCF= 21 Eeigen=-2872.8500178985810 (Hartree) NormRD= 0.0000906925547 SCF= 22 Eeigen=-2872.8422550997184 (Hartree) NormRD= 0.0000321454794 SCF= 23 Eeigen=-2872.8376605965423 (Hartree) NormRD= 0.0000114004892 SCF= 24 Eeigen=-2872.8349420827381 (Hartree) NormRD= 0.0000040451817 SCF= 25 Eeigen=-2872.8333340495456 (Hartree) NormRD= 0.0000014359025 SCF= 26 Eeigen=-2872.8323831771477 (Hartree) NormRD= 0.0000005098598 SCF= 27 Eeigen=-2872.8318210895632 (Hartree) NormRD= 0.0000001810867 SCF= 28 Eeigen=-2872.8314889430821 (Hartree) NormRD= 0.0000000643292 SCF= 29 Eeigen=-2872.8312927480974 (Hartree) NormRD= 0.0000000228557 SCF= 30 Eeigen=-2872.8311769057586 (Hartree) NormRD= 0.0000000081213 SCF= 31 Eeigen=-2872.8311085372170 (Hartree) NormRD= 0.0000000028860 SCF= 32 Eeigen=-2872.8310682057900 (Hartree) NormRD= 0.0000000010256 SCF= 33 Eeigen=-2872.8310444255176 (Hartree) NormRD= 0.0000000003645 SCF= 34 Eeigen=-2872.8310304114202 (Hartree) NormRD= 0.0000000001295 SCF= 35 Eeigen=-2872.8310274029468 (Hartree) NormRD= 0.0000000000942 SCF= 36 Eeigen=-2872.8310270716884 (Hartree) NormRD= 0.0000000000906 SCF= 37 Eeigen=-2872.8310270410980 (Hartree) NormRD= 0.0000000000903 SCF= 38 Eeigen=-2872.8310270239049 (Hartree) NormRD= 0.0000000000901 SCF= 39 Eeigen=-2872.8310270067864 (Hartree) NormRD= 0.0000000000900 SCF= 40 Eeigen=-2872.8310269896397 (Hartree) NormRD= 0.0000000000898 SCF= 41 Eeigen=-2872.8310269725321 (Hartree) NormRD= 0.0000000000896 SCF= 42 Eeigen=-2872.8310269554181 (Hartree) NormRD= 0.0000000000894 SCF= 43 Eeigen=-2872.8310269383464 (Hartree) NormRD= 0.0000000000892 SCF= 44 Eeigen=-2872.8310269213039 (Hartree) NormRD= 0.0000000000890 SCF= 45 Eeigen=-2872.8310269042463 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -844.7407998095509 n= 2 l= 0 -122.5121197364483 n= 2 l= 1 -109.9508333788919 n= 3 l= 0 -21.8323507688488 n= 3 l= 1 -17.7287249573827 n= 3 l= 2 -11.0022297712455 n= 4 l= 0 -2.9860491905475 n= 4 l= 1 -1.8255086698241 n= 4 l= 2 -0.1892699067288 n= 5 l= 0 -0.1215288905783 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2872.8310269042463 Ekin = 4954.5877485866404 EHart = 1951.9089530536264 Exc = -134.1026537706729 Eec = -11553.4417944918059 Etot = Ekin + EHart + Exc + Eec Etot = -4781.0477466222119 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.98439462374655 l mu 0 1 -0.12843380743156 l mu 0 2 0.49044382743885 l mu 0 3 1.47742863050861 l mu 0 4 2.81436871191539 l mu 1 0 -1.82249733749435 l mu 1 1 0.06314753998850 l mu 1 2 0.70810691889169 l mu 1 3 1.74943987872223 l mu 1 4 3.14199215737719 l mu 2 0 -0.18704178523815 l mu 2 1 0.36690276444359 l mu 2 2 1.13802365122198 l mu 2 3 2.25805123643956 l mu 2 4 3.71254186847838 l mu 3 0 0.50998889798715 l mu 3 1 1.13649963918683 l mu 3 2 1.93508497696990 l mu 3 3 3.02522479943882 l mu 3 4 4.46194627314399 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5