*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hg8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 80 max.ocupied.N 6 total.electron 80.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.303 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 2.60000 log.deri.RadF.calc ON log.deri.MinE -3.70000 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 8.00000 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=-15821.2324510081580 (Hartree) NormRD=29314.6157062220009 SCF= 2 Eeigen=-12274.3408597232083 (Hartree) NormRD=18628.8523743747865 SCF= 3 Eeigen=-12221.2958484626743 (Hartree) NormRD=18395.8583962306620 SCF= 4 Eeigen=-12183.9678752369346 (Hartree) NormRD=10729.1685712201306 SCF= 5 Eeigen=-12120.3190572353687 (Hartree) NormRD=5173.0631172484664 SCF= 6 Eeigen=-12050.0666914810899 (Hartree) NormRD=2650.6756270858236 SCF= 7 Eeigen=-12028.2781733738066 (Hartree) NormRD=1280.4360858680868 SCF= 8 Eeigen=-12016.2989786901708 (Hartree) NormRD=617.7432525074161 SCF= 9 Eeigen=-12008.9044005464093 (Hartree) NormRD=298.2305773343115 SCF= 10 Eeigen=-12004.1788089937381 (Hartree) NormRD=144.0588581275811 SCF= 11 Eeigen=-12001.1144990982357 (Hartree) NormRD= 69.6208184162674 SCF= 12 Eeigen=-11999.1120553366327 (Hartree) NormRD= 33.6612059916084 SCF= 13 Eeigen=-11997.7977456389453 (Hartree) NormRD= 16.2815058579805 SCF= 14 Eeigen=-11996.9320232306327 (Hartree) NormRD= 7.8780793076418 SCF= 15 Eeigen=-11996.3601427965750 (Hartree) NormRD= 3.8132206472957 SCF= 16 Eeigen=-11995.9817237776151 (Hartree) NormRD= 1.8462899350245 SCF= 17 Eeigen=-11995.7308443930615 (Hartree) NormRD= 0.8941995372235 SCF= 18 Eeigen=-11995.5642439795647 (Hartree) NormRD= 0.4331983325687 SCF= 19 Eeigen=-11995.4534441650685 (Hartree) NormRD= 0.2099176731747 SCF= 20 Eeigen=-11995.3796524522950 (Hartree) NormRD= 0.1017452098043 SCF= 21 Eeigen=-11995.3304430437729 (Hartree) NormRD= 0.0493259191830 SCF= 22 Eeigen=-11995.2975855088080 (Hartree) NormRD= 0.0239181035421 SCF= 23 Eeigen=-11995.2756196902319 (Hartree) NormRD= 0.0116001404194 SCF= 24 Eeigen=-11995.2609179811388 (Hartree) NormRD= 0.0056270370826 SCF= 25 Eeigen=-11995.2510669729636 (Hartree) NormRD= 0.0027300577031 SCF= 26 Eeigen=-11995.2444589503102 (Hartree) NormRD= 0.0013247540729 SCF= 27 Eeigen=-11995.2400215697944 (Hartree) NormRD= 0.0006429338540 SCF= 28 Eeigen=-11995.2370387101473 (Hartree) NormRD= 0.0003120767634 SCF= 29 Eeigen=-11995.2350315734293 (Hartree) NormRD= 0.0001515016861 SCF= 30 Eeigen=-11995.2336796678428 (Hartree) NormRD= 0.0000735582561 SCF= 31 Eeigen=-11995.2327682281284 (Hartree) NormRD= 0.0000357191060 SCF= 32 Eeigen=-11995.2321531799716 (Hartree) NormRD= 0.0000173469212 SCF= 33 Eeigen=-11995.2317377691961 (Hartree) NormRD= 0.0000084254779 SCF= 34 Eeigen=-11995.2314569540122 (Hartree) NormRD= 0.0000040927464 SCF= 35 Eeigen=-11995.2312669657040 (Hartree) NormRD= 0.0000019882968 SCF= 36 Eeigen=-11995.2311383236720 (Hartree) NormRD= 0.0000009660327 SCF= 37 Eeigen=-11995.2310511519645 (Hartree) NormRD= 0.0000004694021 SCF= 38 Eeigen=-11995.2309920372336 (Hartree) NormRD= 0.0000002281072 SCF= 39 Eeigen=-11995.2309519197315 (Hartree) NormRD= 0.0000001108593 SCF= 40 Eeigen=-11995.2309246755358 (Hartree) NormRD= 0.0000000538820 SCF= 41 Eeigen=-11995.2309061612723 (Hartree) NormRD= 0.0000000261909 SCF= 42 Eeigen=-11995.2308935714154 (Hartree) NormRD= 0.0000000127319 SCF= 43 Eeigen=-11995.2308850046884 (Hartree) NormRD= 0.0000000061897 SCF= 44 Eeigen=-11995.2308791721534 (Hartree) NormRD= 0.0000000030094 SCF= 45 Eeigen=-11995.2308751985074 (Hartree) NormRD= 0.0000000014633 SCF= 46 Eeigen=-11995.2308724903251 (Hartree) NormRD= 0.0000000007115 SCF= 47 Eeigen=-11995.2308706430176 (Hartree) NormRD= 0.0000000003460 SCF= 48 Eeigen=-11995.2308697462486 (Hartree) NormRD= 0.0000000002130 SCF= 49 Eeigen=-11995.2308695058018 (Hartree) NormRD= 0.0000000001825 SCF= 50 Eeigen=-11995.2308694585918 (Hartree) NormRD= 0.0000000001767 SCF= 51 Eeigen=-11995.2308694501135 (Hartree) NormRD= 0.0000000001757 SCF= 52 Eeigen=-11995.2308694472758 (Hartree) NormRD= 0.0000000001754 SCF= 53 Eeigen=-11995.2308694444582 (Hartree) NormRD= 0.0000000001750 SCF= 54 Eeigen=-11995.2308694413368 (Hartree) NormRD= 0.0000000001747 SCF= 55 Eeigen=-11995.2308694387921 (Hartree) NormRD= 0.0000000001743 SCF= 56 Eeigen=-11995.2308694358562 (Hartree) NormRD= 0.0000000001739 SCF= 57 Eeigen=-11995.2308694327385 (Hartree) NormRD= 0.0000000001736 SCF= 58 Eeigen=-11995.2308694296225 (Hartree) NormRD= 0.0000000001732 SCF= 59 Eeigen=-11995.2308694270887 (Hartree) NormRD= 0.0000000001729 SCF= 60 Eeigen=-11995.2308694241747 (Hartree) NormRD= 0.0000000001726 SCF= 61 Eeigen=-11995.2308694212206 (Hartree) NormRD= 0.0000000001722 SCF= 62 Eeigen=-11995.2308694183375 (Hartree) NormRD= 0.0000000001719 SCF= 63 Eeigen=-11995.2308694154235 (Hartree) NormRD= 0.0000000001715 SCF= 64 Eeigen=-11995.2308694125404 (Hartree) NormRD= 0.0000000001712 SCF= 65 Eeigen=-11995.2308694097264 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3000.4761639153503 n= 2 l= 0 -533.2279846155830 n= 2 l= 1 -466.9134772190680 n= 3 l= 0 -126.5756288021736 n= 3 l= 1 -107.0908148191306 n= 3 l= 2 -84.2791948657696 n= 4 l= 0 -27.7251906844992 n= 4 l= 1 -21.2255704083794 n= 4 l= 2 -12.8414280030885 n= 4 l= 3 -3.5072118798066 n= 5 l= 0 -4.2501111651879 n= 5 l= 1 -2.4643348863277 n= 5 l= 2 -0.3742981262413 n= 6 l= 0 -0.2526753892080 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11995.2308694097264 Ekin = 21636.8667935559133 EHart = 7617.3105120313066 Exc = -359.8607059741502 Eec = -48388.9604302984881 Etot = Ekin + EHart + Exc + Eec Etot = -19494.6438306854179 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.25198050533985 l mu 0 1 0.14059788237354 l mu 0 2 0.61203549501522 l mu 0 3 1.27527102048973 l mu 0 4 2.06092242700311 l mu 1 0 -2.46085704366601 l mu 1 1 -0.03976858449100 l mu 1 2 0.27079610723851 l mu 1 3 0.77935089040966 l mu 1 4 1.48757254759304 l mu 2 0 -0.37244659599856 l mu 2 1 0.17237831900905 l mu 2 2 0.56102560672241 l mu 2 3 1.15514405111572 l mu 2 4 1.94060744572836 l mu 3 0 0.29686259805570 l mu 3 1 0.67029921714268 l mu 3 2 1.16263970498196 l mu 3 3 1.80161720279297 l mu 3 4 2.61736166260399 l mu 4 0 0.46745237831118 l mu 4 1 0.97260194749079 l mu 4 2 1.62597735812002 l mu 4 3 2.43069986206051 l mu 4 4 3.39512836519038 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5