*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lr7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 103 max.ocupied.N 7 total.electron 103.0000 valence.electron 25.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.197 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 7.00000 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=-35501.2462449118029 (Hartree) NormRD=869800.5763037254801 SCF= 2 Eeigen=-28300.3731420467302 (Hartree) NormRD=848691.9456557205413 SCF= 3 Eeigen=-24535.0012702743297 (Hartree) NormRD=732505.1436296434840 SCF= 4 Eeigen=-24201.7148675027456 (Hartree) NormRD=344786.4028848427697 SCF= 5 Eeigen=-23838.0896948018053 (Hartree) NormRD=162273.7113380686496 SCF= 6 Eeigen=-23633.0576816970242 (Hartree) NormRD=76783.9625961919810 SCF= 7 Eeigen=-23511.5418710738122 (Hartree) NormRD=36471.4210472537379 SCF= 8 Eeigen=-23455.5875353326737 (Hartree) NormRD=17383.4306626991493 SCF= 9 Eeigen=-23440.9803446431251 (Hartree) NormRD=8311.7808009916662 SCF= 10 Eeigen=-23445.8735791533509 (Hartree) NormRD=3986.0998229032693 SCF= 11 Eeigen=-23455.5737603272682 (Hartree) NormRD=1916.9475111272297 SCF= 12 Eeigen=-23463.4309959863931 (Hartree) NormRD=924.1775296606403 SCF= 13 Eeigen=-23468.2412902703873 (Hartree) NormRD=446.4886412350469 SCF= 14 Eeigen=-23470.7939559877050 (Hartree) NormRD=216.0762233445070 SCF= 15 Eeigen=-23472.0184796685317 (Hartree) NormRD=104.7109141856735 SCF= 16 Eeigen=-23472.5367515653124 (Hartree) NormRD= 50.8003525248759 SCF= 17 Eeigen=-23472.7041115418651 (Hartree) NormRD= 24.6672477987340 SCF= 18 Eeigen=-23472.7105218167744 (Hartree) NormRD= 11.9864514560323 SCF= 19 Eeigen=-23472.6509536752164 (Hartree) NormRD= 5.8280639873536 SCF= 20 Eeigen=-23472.5710302306179 (Hartree) NormRD= 2.8351674001068 SCF= 21 Eeigen=-23472.4936167879277 (Hartree) NormRD= 1.3798215245961 SCF= 22 Eeigen=-23472.4266761309700 (Hartree) NormRD= 0.6717575238100 SCF= 23 Eeigen=-23472.3715797585355 (Hartree) NormRD= 0.3271356933270 SCF= 24 Eeigen=-23472.3280567820293 (Hartree) NormRD= 0.1593562587194 SCF= 25 Eeigen=-23472.2949126091153 (Hartree) NormRD= 0.0776382007621 SCF= 26 Eeigen=-23472.2691116834940 (Hartree) NormRD= 0.0378306016798 SCF= 27 Eeigen=-23472.2499893557215 (Hartree) NormRD= 0.0184359141407 SCF= 28 Eeigen=-23472.2357281405384 (Hartree) NormRD= 0.0089851549926 SCF= 29 Eeigen=-23472.2252032840261 (Hartree) NormRD= 0.0043794061158 SCF= 30 Eeigen=-23472.2174813003003 (Hartree) NormRD= 0.0021346360779 SCF= 31 Eeigen=-23472.2118457590987 (Hartree) NormRD= 0.0010405024053 SCF= 32 Eeigen=-23472.2077510402851 (Hartree) NormRD= 0.0005071842036 SCF= 33 Eeigen=-23472.2047872366675 (Hartree) NormRD= 0.0002472210953 SCF= 34 Eeigen=-23472.2026492369332 (Hartree) NormRD= 0.0001205028136 SCF= 35 Eeigen=-23472.2011115951318 (Hartree) NormRD= 0.0000587348944 SCF= 36 Eeigen=-23472.2000087352244 (Hartree) NormRD= 0.0000286271883 SCF= 37 Eeigen=-23472.1992196767678 (Hartree) NormRD= 0.0000139521617 SCF= 38 Eeigen=-23472.1986564140789 (Hartree) NormRD= 0.0000067995169 SCF= 39 Eeigen=-23472.1982592837776 (Hartree) NormRD= 0.0000033135590 SCF= 40 Eeigen=-23472.1979756950896 (Hartree) NormRD= 0.0000016146727 SCF= 41 Eeigen=-23472.1977742849231 (Hartree) NormRD= 0.0000007867678 SCF= 42 Eeigen=-23472.1976315478423 (Hartree) NormRD= 0.0000003833509 SCF= 43 Eeigen=-23472.1975264533939 (Hartree) NormRD= 0.0000001867657 SCF= 44 Eeigen=-23472.1974534412657 (Hartree) NormRD= 0.0000000909852 SCF= 45 Eeigen=-23472.1974020897796 (Hartree) NormRD= 0.0000000443214 SCF= 46 Eeigen=-23472.1973659611322 (Hartree) NormRD= 0.0000000215887 SCF= 47 Eeigen=-23472.1973405694225 (Hartree) NormRD= 0.0000000105150 SCF= 48 Eeigen=-23472.1973227451308 (Hartree) NormRD= 0.0000000051211 SCF= 49 Eeigen=-23472.1973102470911 (Hartree) NormRD= 0.0000000024939 SCF= 50 Eeigen=-23472.1973014935211 (Hartree) NormRD= 0.0000000012144 SCF= 51 Eeigen=-23472.1972953691438 (Hartree) NormRD= 0.0000000005913 SCF= 52 Eeigen=-23472.1972910884542 (Hartree) NormRD= 0.0000000002879 SCF= 53 Eeigen=-23472.1972893212624 (Hartree) NormRD= 0.0000000001942 SCF= 54 Eeigen=-23472.1972889035424 (Hartree) NormRD= 0.0000000001747 SCF= 55 Eeigen=-23472.1972888263845 (Hartree) NormRD= 0.0000000001712 SCF= 56 Eeigen=-23472.1972888130440 (Hartree) NormRD= 0.0000000001707 SCF= 57 Eeigen=-23472.1972888056589 (Hartree) NormRD= 0.0000000001703 SCF= 58 Eeigen=-23472.1972887979864 (Hartree) NormRD= 0.0000000001700 SCF= 59 Eeigen=-23472.1972887901065 (Hartree) NormRD= 0.0000000001696 SCF= 60 Eeigen=-23472.1972887824668 (Hartree) NormRD= 0.0000000001693 SCF= 61 Eeigen=-23472.1972887749944 (Hartree) NormRD= 0.0000000001689 SCF= 62 Eeigen=-23472.1972887673983 (Hartree) NormRD= 0.0000000001686 SCF= 63 Eeigen=-23472.1972887595657 (Hartree) NormRD= 0.0000000001683 SCF= 64 Eeigen=-23472.1972887517404 (Hartree) NormRD= 0.0000000001679 SCF= 65 Eeigen=-23472.1972887445700 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5461.0580229195639 n= 2 l= 0 -1069.5778179565614 n= 2 l= 1 -875.0975902989317 n= 3 l= 0 -279.9636566231889 n= 3 l= 1 -226.6812068861926 n= 3 l= 2 -181.6325887584227 n= 4 l= 0 -75.6139574794196 n= 4 l= 1 -58.0179482945225 n= 4 l= 2 -40.9407294016882 n= 4 l= 3 -23.9074218344591 n= 5 l= 0 -17.5396915717212 n= 5 l= 1 -11.7336897470455 n= 5 l= 2 -5.7982973833865 n= 5 l= 3 -0.3935506012935 n= 6 l= 0 -2.4179042263411 n= 6 l= 1 -1.0711961627841 n= 6 l= 2 -0.0173225268503 n= 7 l= 0 -0.1491533958802 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -23472.1972887445700 Ekin = 44668.7884856147793 EHart = 13749.2911990012908 Exc = -564.0406715979019 Eec = -94890.2955396289763 Etot = Ekin + EHart + Exc + Eec Etot = -37036.2565266108068 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.41700476307906 l mu 0 1 -0.16435837628533 l mu 0 2 0.30299671733294 l mu 0 3 1.01469722702833 l mu 0 4 1.96980452146776 l mu 1 0 -1.06987108628633 l mu 1 1 0.03781149720002 l mu 1 2 0.55357235135855 l mu 1 3 1.35629530976699 l mu 1 4 2.40772865784633 l mu 2 0 -0.01651372714651 l mu 2 1 0.33978976003483 l mu 2 2 0.97148101067706 l mu 2 3 1.86579124504493 l mu 2 4 3.00204610339583 l mu 3 0 -0.38450797899258 l mu 3 1 0.34099847168849 l mu 3 2 0.86859351784410 l mu 3 3 1.63666406210099 l mu 3 4 2.66090154895115 l mu 4 0 0.56163976497128 l mu 4 1 1.19882205040401 l mu 4 2 2.01216729736211 l mu 4 3 3.02014592958542 l mu 4 4 4.25199350025094 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5