*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name W10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 74 max.ocupied.N 6 total.electron 74.0000 valence.electron 28.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 3.40000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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 10.00000 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=-12453.3591852055179 (Hartree) NormRD=172759.6813873279316 SCF= 2 Eeigen=-10824.3766123281657 (Hartree) NormRD=161970.3448783423228 SCF= 3 Eeigen=-10820.2354069089324 (Hartree) NormRD=156489.0767982756079 SCF= 4 Eeigen=-11064.6971804275563 (Hartree) NormRD=52439.7732595774723 SCF= 5 Eeigen=-10155.6770627371898 (Hartree) NormRD=16725.8480007570543 SCF= 6 Eeigen=-9942.9450562203310 (Hartree) NormRD=5656.6679367542101 SCF= 7 Eeigen=-9893.9096314996368 (Hartree) NormRD=1924.1689021345321 SCF= 8 Eeigen=-9887.6770604253688 (Hartree) NormRD=660.3068829329545 SCF= 9 Eeigen=-9887.0965264748047 (Hartree) NormRD=228.6276768842598 SCF= 10 Eeigen=-9888.1592272797388 (Hartree) NormRD= 79.7209785960806 SCF= 11 Eeigen=-9889.3099839137376 (Hartree) NormRD= 27.9495625767411 SCF= 12 Eeigen=-9890.0063553745567 (Hartree) NormRD= 9.8401684811985 SCF= 13 Eeigen=-9890.3058597649397 (Hartree) NormRD= 3.4761832888680 SCF= 14 Eeigen=-9890.3893859320233 (Hartree) NormRD= 1.2310403763263 SCF= 15 Eeigen=-9890.3821288285108 (Hartree) NormRD= 0.4368176488218 SCF= 16 Eeigen=-9890.3462241337929 (Hartree) NormRD= 0.1552316253937 SCF= 17 Eeigen=-9890.3084639421959 (Hartree) NormRD= 0.0552271645842 SCF= 18 Eeigen=-9890.2773058670718 (Hartree) NormRD= 0.0196648610153 SCF= 19 Eeigen=-9890.2542868226028 (Hartree) NormRD= 0.0070064340327 SCF= 20 Eeigen=-9890.2383604676652 (Hartree) NormRD= 0.0024974460958 SCF= 21 Eeigen=-9890.2277276338282 (Hartree) NormRD= 0.0008904920005 SCF= 22 Eeigen=-9890.2208208485117 (Hartree) NormRD= 0.0003175812468 SCF= 23 Eeigen=-9890.2164201632531 (Hartree) NormRD= 0.0001132758259 SCF= 24 Eeigen=-9890.2136577522051 (Hartree) NormRD= 0.0000404065827 SCF= 25 Eeigen=-9890.2119438629288 (Hartree) NormRD= 0.0000144138759 SCF= 26 Eeigen=-9890.2108905367986 (Hartree) NormRD= 0.0000051417311 SCF= 27 Eeigen=-9890.2102482428654 (Hartree) NormRD= 0.0000018341200 SCF= 28 Eeigen=-9890.2098591838167 (Hartree) NormRD= 0.0000006542273 SCF= 29 Eeigen=-9890.2096248689340 (Hartree) NormRD= 0.0000002333496 SCF= 30 Eeigen=-9890.2094844636904 (Hartree) NormRD= 0.0000000832261 SCF= 31 Eeigen=-9890.2094007124761 (Hartree) NormRD= 0.0000000296813 SCF= 32 Eeigen=-9890.2093509626065 (Hartree) NormRD= 0.0000000105847 SCF= 33 Eeigen=-9890.2093215245022 (Hartree) NormRD= 0.0000000037743 SCF= 34 Eeigen=-9890.2093041692133 (Hartree) NormRD= 0.0000000013458 SCF= 35 Eeigen=-9890.2092939735339 (Hartree) NormRD= 0.0000000004798 SCF= 36 Eeigen=-9890.2092880048385 (Hartree) NormRD= 0.0000000001711 SCF= 37 Eeigen=-9890.2092863340349 (Hartree) NormRD= 0.0000000001113 SCF= 38 Eeigen=-9890.2092861056608 (Hartree) NormRD= 0.0000000001041 SCF= 39 Eeigen=-9890.2092860811172 (Hartree) NormRD= 0.0000000001033 SCF= 40 Eeigen=-9890.2092860744124 (Hartree) NormRD= 0.0000000001031 SCF= 41 Eeigen=-9890.2092860677076 (Hartree) NormRD= 0.0000000001029 SCF= 42 Eeigen=-9890.2092860610665 (Hartree) NormRD= 0.0000000001027 SCF= 43 Eeigen=-9890.2092860544453 (Hartree) NormRD= 0.0000000001025 SCF= 44 Eeigen=-9890.2092860477351 (Hartree) NormRD= 0.0000000001023 SCF= 45 Eeigen=-9890.2092860410776 (Hartree) NormRD= 0.0000000001021 SCF= 46 Eeigen=-9890.2092860344746 (Hartree) NormRD= 0.0000000001019 SCF= 47 Eeigen=-9890.2092860277789 (Hartree) NormRD= 0.0000000001017 SCF= 48 Eeigen=-9890.2092860211287 (Hartree) NormRD= 0.0000000001014 SCF= 49 Eeigen=-9890.2092860145131 (Hartree) NormRD= 0.0000000001012 SCF= 50 Eeigen=-9890.2092860079047 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2535.4441391267192 n= 2 l= 0 -438.1468130188000 n= 2 l= 1 -385.2543257446428 n= 3 l= 0 -100.8865772351830 n= 3 l= 1 -85.2164803107845 n= 3 l= 2 -66.2354794036456 n= 4 l= 0 -20.7524396129548 n= 4 l= 1 -15.5909506101770 n= 4 l= 2 -8.7776962121681 n= 4 l= 3 -1.1958517844654 n= 5 l= 0 -2.8840001695827 n= 5 l= 1 -1.6024665462101 n= 5 l= 2 -0.1735452525607 n= 6 l= 0 -0.2140731298219 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9890.2092860079047 Ekin = 17762.9746929986795 EHart = 6320.3852731607240 Exc = -314.1387085190593 Eec = -39876.9676772020975 Etot = Ekin + EHart + Exc + Eec Etot = -16107.7464195617540 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.88250341145264 l mu 0 1 -0.22099007836524 l mu 0 2 0.06419759256427 l mu 0 3 0.35481996994760 l mu 0 4 0.78278133348602 l mu 1 0 -1.60048798601650 l mu 1 1 -0.05211375321548 l mu 1 2 0.15550159360976 l mu 1 3 0.47761565476736 l mu 1 4 0.92907452077600 l mu 2 0 -0.17223536535808 l mu 2 1 0.10350212787869 l mu 2 2 0.35184866996728 l mu 2 3 0.72931268311368 l mu 2 4 1.22706831936472 l mu 3 0 -1.16963826752261 l mu 3 1 0.17788274687495 l mu 3 2 0.41807266046813 l mu 3 3 0.76216792688949 l mu 3 4 1.21922426020016 l mu 4 0 0.28867941601854 l mu 4 1 0.60257306854846 l mu 4 2 1.01461563101640 l mu 4 3 1.52264241586289 l mu 4 4 2.12720550530079 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5