*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name At6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 85 max.ocupied.N 6 total.electron 85.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 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 6.00000 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=-18911.9584003410528 (Hartree) NormRD=323452.9281543889083 SCF= 2 Eeigen=-15809.7397532885170 (Hartree) NormRD=336207.0147630902356 SCF= 3 Eeigen=-15163.4149465856572 (Hartree) NormRD=309619.5175557553885 SCF= 4 Eeigen=-15170.7457739850488 (Hartree) NormRD=301535.7646235667635 SCF= 5 Eeigen=-15566.1375376708493 (Hartree) NormRD=141539.9672769356403 SCF= 6 Eeigen=-14972.8862097855108 (Hartree) NormRD=63978.3093443650141 SCF= 7 Eeigen=-14442.3730780964142 (Hartree) NormRD=30740.3118529183412 SCF= 8 Eeigen=-14294.9319141147535 (Hartree) NormRD=14496.0572439875596 SCF= 9 Eeigen=-14217.1592121973445 (Hartree) NormRD=6856.4681089864807 SCF= 10 Eeigen=-14180.7697737597609 (Hartree) NormRD=3252.6764917941009 SCF= 11 Eeigen=-14166.4022712816422 (Hartree) NormRD=1547.5603002961363 SCF= 12 Eeigen=-14162.3253354525732 (Hartree) NormRD=738.4053585594987 SCF= 13 Eeigen=-14162.2727317858389 (Hartree) NormRD=353.2904361452559 SCF= 14 Eeigen=-14163.3371500358280 (Hartree) NormRD=169.4749257289640 SCF= 15 Eeigen=-14164.3999084528587 (Hartree) NormRD= 81.4878384562065 SCF= 16 Eeigen=-14165.1524891459230 (Hartree) NormRD= 39.2663024752835 SCF= 17 Eeigen=-14165.5962919831400 (Hartree) NormRD= 18.9558031208329 SCF= 18 Eeigen=-14165.8140317439102 (Hartree) NormRD= 9.1666383378512 SCF= 19 Eeigen=-14165.8894794126845 (Hartree) NormRD= 4.4390606933033 SCF= 20 Eeigen=-14165.8869506563169 (Hartree) NormRD= 2.1520615030844 SCF= 21 Eeigen=-14165.8456385739537 (Hartree) NormRD= 1.0443738417998 SCF= 22 Eeigen=-14165.7900416105804 (Hartree) NormRD= 0.5072655628687 SCF= 23 Eeigen=-14165.7333958706913 (Hartree) NormRD= 0.2465669053113 SCF= 24 Eeigen=-14165.6824170672462 (Hartree) NormRD= 0.1199226846746 SCF= 25 Eeigen=-14165.6389594959201 (Hartree) NormRD= 0.0583568079753 SCF= 26 Eeigen=-14165.6035042884541 (Hartree) NormRD= 0.0284097230718 SCF= 27 Eeigen=-14165.5754436029110 (Hartree) NormRD= 0.0138355030905 SCF= 28 Eeigen=-14165.5536884165376 (Hartree) NormRD= 0.0067397894636 SCF= 29 Eeigen=-14165.5370913616407 (Hartree) NormRD= 0.0032839539400 SCF= 30 Eeigen=-14165.5245862678767 (Hartree) NormRD= 0.0016003917216 SCF= 31 Eeigen=-14165.5152579329369 (Hartree) NormRD= 0.0007800389488 SCF= 32 Eeigen=-14165.5083560049479 (Hartree) NormRD= 0.0003802348791 SCF= 33 Eeigen=-14165.5032839811120 (Hartree) NormRD= 0.0001853619229 SCF= 34 Eeigen=-14165.4995780468980 (Hartree) NormRD= 0.0000903672887 SCF= 35 Eeigen=-14165.4968835119234 (Hartree) NormRD= 0.0000440570188 SCF= 36 Eeigen=-14165.4949326244987 (Hartree) NormRD= 0.0000214795191 SCF= 37 Eeigen=-14165.4935253416916 (Hartree) NormRD= 0.0000104720561 SCF= 38 Eeigen=-14165.4924916323762 (Hartree) NormRD= 0.0000051054267 SCF= 39 Eeigen=-14165.4917565567157 (Hartree) NormRD= 0.0000024889926 SCF= 40 Eeigen=-14165.4912330194511 (Hartree) NormRD= 0.0000012133955 SCF= 41 Eeigen=-14165.4908602460819 (Hartree) NormRD= 0.0000005915143 SCF= 42 Eeigen=-14165.4905951000819 (Hartree) NormRD= 0.0000002883472 SCF= 43 Eeigen=-14165.4904285890734 (Hartree) NormRD= 0.0000001405596 SCF= 44 Eeigen=-14165.4903045667779 (Hartree) NormRD= 0.0000000685130 SCF= 45 Eeigen=-14165.4902146097829 (Hartree) NormRD= 0.0000000333933 SCF= 46 Eeigen=-14165.4901501959066 (Hartree) NormRD= 0.0000000162750 SCF= 47 Eeigen=-14165.4901043821155 (Hartree) NormRD= 0.0000000079315 SCF= 48 Eeigen=-14165.4900719227244 (Hartree) NormRD= 0.0000000038652 SCF= 49 Eeigen=-14165.4900489807605 (Hartree) NormRD= 0.0000000018835 SCF= 50 Eeigen=-14165.4900327931464 (Hartree) NormRD= 0.0000000009178 SCF= 51 Eeigen=-14165.4900213863402 (Hartree) NormRD= 0.0000000004472 SCF= 52 Eeigen=-14165.4900140173704 (Hartree) NormRD= 0.0000000002336 SCF= 53 Eeigen=-14165.4900116196713 (Hartree) NormRD= 0.0000000001793 SCF= 54 Eeigen=-14165.4900111277711 (Hartree) NormRD= 0.0000000001691 SCF= 55 Eeigen=-14165.4900110421131 (Hartree) NormRD= 0.0000000001673 SCF= 56 Eeigen=-14165.4900110255676 (Hartree) NormRD= 0.0000000001670 SCF= 57 Eeigen=-14165.4900110091021 (Hartree) NormRD= 0.0000000001667 SCF= 58 Eeigen=-14165.4900109925784 (Hartree) NormRD= 0.0000000001663 SCF= 59 Eeigen=-14165.4900109761238 (Hartree) NormRD= 0.0000000001660 SCF= 60 Eeigen=-14165.4900109597311 (Hartree) NormRD= 0.0000000001657 SCF= 61 Eeigen=-14165.4900109432110 (Hartree) NormRD= 0.0000000001653 SCF= 62 Eeigen=-14165.4900109267637 (Hartree) NormRD= 0.0000000001650 SCF= 63 Eeigen=-14165.4900109103401 (Hartree) NormRD= 0.0000000001647 SCF= 64 Eeigen=-14165.4900108940055 (Hartree) NormRD= 0.0000000001643 SCF= 65 Eeigen=-14165.4900108775710 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3482.5860181362132 n= 2 l= 0 -632.2593869874013 n= 2 l= 1 -542.9981839644652 n= 3 l= 0 -154.2633430655087 n= 3 l= 1 -128.8478777890724 n= 3 l= 2 -102.2676815515817 n= 4 l= 0 -36.2113391801408 n= 4 l= 1 -27.8324783654452 n= 4 l= 2 -17.9430958615855 n= 4 l= 3 -7.0642824648482 n= 5 l= 0 -6.7163033413030 n= 5 l= 1 -4.2707384892367 n= 5 l= 2 -1.4283023484952 n= 6 l= 0 -0.6711463968860 n= 6 l= 1 -0.2177025777702 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14165.4900108775710 Ekin = 25957.0901941480661 EHart = 8743.3168075905069 Exc = -400.3972068598610 Eec = -57077.5542233961896 Etot = Ekin + EHart + Exc + Eec Etot = -22777.5444285174781 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.66959024246647 l mu 0 1 0.18824544655788 l mu 0 2 1.05421343436469 l mu 0 3 2.26967960568877 l mu 0 4 3.71068403221073 l mu 1 0 -0.21626118064934 l mu 1 1 0.41807184873615 l mu 1 2 1.35811243593282 l mu 1 3 2.60008398374767 l mu 1 4 4.07051473881712 l mu 2 0 -1.42391761789208 l mu 2 1 0.20794270889951 l mu 2 2 0.86933243504869 l mu 2 3 1.93483673518644 l mu 2 4 3.35829577121801 l mu 3 0 0.41569473647342 l mu 3 1 0.87227893025948 l mu 3 2 1.66524702831779 l mu 3 3 2.82966315575115 l mu 3 4 4.33942319792469 l mu 4 0 0.78342282952591 l mu 4 1 1.63772074042032 l mu 4 2 2.77748031738517 l mu 4 3 4.25095441701240 l mu 4 4 6.05847570644511 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5