*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name No9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 102 max.ocupied.N 7 total.electron 102.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.398 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-34437.3946756952573 (Hartree) NormRD=828333.3679119404405 SCF= 2 Eeigen=-27408.5781746823741 (Hartree) NormRD=809847.9517725954065 SCF= 3 Eeigen=-23943.8507413172047 (Hartree) NormRD=690125.3109563536709 SCF= 4 Eeigen=-23594.5710263512592 (Hartree) NormRD=324586.3777099078288 SCF= 5 Eeigen=-23226.3598896732619 (Hartree) NormRD=152661.9572052944568 SCF= 6 Eeigen=-23019.7195421288197 (Hartree) NormRD=72183.2824004417926 SCF= 7 Eeigen=-22898.6915569084413 (Hartree) NormRD=34261.4670013080540 SCF= 8 Eeigen=-22844.0397686343858 (Hartree) NormRD=16318.7387517769293 SCF= 9 Eeigen=-22830.9512148531030 (Hartree) NormRD=7797.4740121107143 SCF= 10 Eeigen=-22837.2104336594857 (Hartree) NormRD=3737.1121062608468 SCF= 11 Eeigen=-22847.7717873206930 (Hartree) NormRD=1796.2167633655738 SCF= 12 Eeigen=-22855.8498442073687 (Hartree) NormRD=865.5564156287749 SCF= 13 Eeigen=-22860.4762281904113 (Hartree) NormRD=417.9865988021070 SCF= 14 Eeigen=-22862.7430430487984 (Hartree) NormRD=202.2081318579336 SCF= 15 Eeigen=-22863.7304611290856 (Hartree) NormRD= 97.9547810256975 SCF= 16 Eeigen=-22864.0929916170462 (Hartree) NormRD= 47.5069315971010 SCF= 17 Eeigen=-22864.1756867384065 (Hartree) NormRD= 23.0610468711191 SCF= 18 Eeigen=-22864.1471684908392 (Hartree) NormRD= 11.2029253166515 SCF= 19 Eeigen=-22864.0844068860933 (Hartree) NormRD= 5.4457837073451 SCF= 20 Eeigen=-22864.0196235909316 (Hartree) NormRD= 2.6486330388686 SCF= 21 Eeigen=-22863.9637479967532 (Hartree) NormRD= 1.2887720960361 SCF= 22 Eeigen=-22863.9201584350994 (Hartree) NormRD= 0.6273434365322 SCF= 23 Eeigen=-22863.8878829515161 (Hartree) NormRD= 0.3054618155093 SCF= 24 Eeigen=-22863.8640322200736 (Hartree) NormRD= 0.1487776721308 SCF= 25 Eeigen=-22863.8471217564984 (Hartree) NormRD= 0.0724758749442 SCF= 26 Eeigen=-22863.8349359867861 (Hartree) NormRD= 0.0353120970697 SCF= 27 Eeigen=-22863.8263099893011 (Hartree) NormRD= 0.0172073058930 SCF= 28 Eeigen=-22863.8202196358397 (Hartree) NormRD= 0.0083858679862 SCF= 29 Eeigen=-22863.8159757064204 (Hartree) NormRD= 0.0040871233643 SCF= 30 Eeigen=-22863.8129751516208 (Hartree) NormRD= 0.0019920994822 SCF= 31 Eeigen=-22863.8108811721941 (Hartree) NormRD= 0.0009710007505 SCF= 32 Eeigen=-22863.8094216637510 (Hartree) NormRD= 0.0004732990162 SCF= 33 Eeigen=-22863.8084074816434 (Hartree) NormRD= 0.0002307026288 SCF= 34 Eeigen=-22863.8077046858452 (Hartree) NormRD= 0.0001124513614 SCF= 35 Eeigen=-22863.8072190995445 (Hartree) NormRD= 0.0000548109448 SCF= 36 Eeigen=-22863.8068846513670 (Hartree) NormRD= 0.0000267150594 SCF= 37 Eeigen=-22863.8066550922340 (Hartree) NormRD= 0.0000130205043 SCF= 38 Eeigen=-22863.8064981223179 (Hartree) NormRD= 0.0000063456985 SCF= 39 Eeigen=-22863.8063912345533 (Hartree) NormRD= 0.0000030924920 SCF= 40 Eeigen=-22863.8063187872940 (Hartree) NormRD= 0.0000015070005 SCF= 41 Eeigen=-22863.8062699371949 (Hartree) NormRD= 0.0000007343317 SCF= 42 Eeigen=-22863.8062371910783 (Hartree) NormRD= 0.0000003578030 SCF= 43 Eeigen=-22863.8062153859864 (Hartree) NormRD= 0.0000001743282 SCF= 44 Eeigen=-22863.8062009783571 (Hartree) NormRD= 0.0000000849303 SCF= 45 Eeigen=-22863.8061915444086 (Hartree) NormRD= 0.0000000413741 SCF= 46 Eeigen=-22863.8061854339976 (Hartree) NormRD= 0.0000000201542 SCF= 47 Eeigen=-22863.8061815276815 (Hartree) NormRD= 0.0000000098169 SCF= 48 Eeigen=-22863.8061790718129 (Hartree) NormRD= 0.0000000047814 SCF= 49 Eeigen=-22863.8061775603310 (Hartree) NormRD= 0.0000000023286 SCF= 50 Eeigen=-22863.8061766572391 (Hartree) NormRD= 0.0000000011340 SCF= 51 Eeigen=-22863.8061761399476 (Hartree) NormRD= 0.0000000005522 SCF= 52 Eeigen=-22863.8061758623080 (Hartree) NormRD= 0.0000000002689 SCF= 53 Eeigen=-22863.8061757896248 (Hartree) NormRD= 0.0000000001866 SCF= 54 Eeigen=-22863.8061757770774 (Hartree) NormRD= 0.0000000001703 SCF= 55 Eeigen=-22863.8061757750256 (Hartree) NormRD= 0.0000000001674 SCF= 56 Eeigen=-22863.8061757747673 (Hartree) NormRD= 0.0000000001669 SCF= 57 Eeigen=-22863.8061757747928 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-22863.8061757742835 (Hartree) NormRD= 0.0000000001663 SCF= 59 Eeigen=-22863.8061757739342 (Hartree) NormRD= 0.0000000001659 SCF= 60 Eeigen=-22863.8061757736978 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-22863.8061757738178 (Hartree) NormRD= 0.0000000001653 SCF= 62 Eeigen=-22863.8061757732212 (Hartree) NormRD= 0.0000000001649 SCF= 63 Eeigen=-22863.8061757731593 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-22863.8061757727337 (Hartree) NormRD= 0.0000000001643 SCF= 65 Eeigen=-22863.8061757725118 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5333.7383366855029 n= 2 l= 0 -1040.3605075098026 n= 2 l= 1 -854.0656641852690 n= 3 l= 0 -271.4324047197152 n= 3 l= 1 -220.3057228848916 n= 3 l= 2 -176.5322542320026 n= 4 l= 0 -72.8484202082399 n= 4 l= 1 -55.9616155733034 n= 4 l= 2 -39.3710788913602 n= 4 l= 3 -22.7099325900248 n= 5 l= 0 -16.7051893718366 n= 5 l= 1 -11.1529577232582 n= 5 l= 2 -5.4187598148858 n= 5 l= 3 -0.2189902215753 n= 6 l= 0 -2.2220652937770 n= 6 l= 1 -0.9593908404628 n= 7 l= 0 -0.1471861033828 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22863.8061757725118 Ekin = 43398.8609723047630 EHart = 13436.9766884088840 Exc = -554.1339257994562 Eec = -92400.5243654415099 Etot = Ekin + EHart + Exc + Eec Etot = -36118.8206305273197 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.22123338443188 l mu 0 1 -0.15593310663522 l mu 0 2 0.12819017509872 l mu 0 3 0.52777479174106 l mu 0 4 1.08824586757147 l mu 1 0 -0.95806883339706 l mu 1 1 -0.00832661524552 l mu 1 2 0.27480876766516 l mu 1 3 0.72705722993575 l mu 1 4 1.33763683879175 l mu 2 0 -0.00887790459489 l mu 2 1 0.18839215573417 l mu 2 2 0.54310729659824 l mu 2 3 1.05564688784495 l mu 2 4 1.71727123963409 l mu 3 0 -0.21095868287645 l mu 3 1 0.20550577276135 l mu 3 2 0.52202874283107 l mu 3 3 0.97267822539463 l mu 3 4 1.56387534823070 l mu 4 0 0.33885820746565 l mu 4 1 0.72966890117482 l mu 4 2 1.23620610228118 l mu 4 3 1.85464467920434 l mu 4 4 2.59062846438090 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5