*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lr8.0 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 2.303 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 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 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=-35501.3022571862675 (Hartree) NormRD=869790.6225044199964 SCF= 2 Eeigen=-28300.5055924869666 (Hartree) NormRD=848680.7284894615877 SCF= 3 Eeigen=-24535.1733584139729 (Hartree) NormRD=732504.3838535078103 SCF= 4 Eeigen=-24201.9142242220478 (Hartree) NormRD=344784.4775524297729 SCF= 5 Eeigen=-23838.2895188752809 (Hartree) NormRD=162272.4955716454424 SCF= 6 Eeigen=-23633.2410613948450 (Hartree) NormRD=76783.2866488583531 SCF= 7 Eeigen=-23511.7070534271916 (Hartree) NormRD=36471.0271520479655 SCF= 8 Eeigen=-23455.7376525715918 (Hartree) NormRD=17383.2240209411502 SCF= 9 Eeigen=-23441.1225798941850 (Hartree) NormRD=8311.6658876487309 SCF= 10 Eeigen=-23446.0148097150268 (Hartree) NormRD=3985.9969172676251 SCF= 11 Eeigen=-23455.7359972159247 (Hartree) NormRD=1916.8885392362620 SCF= 12 Eeigen=-23463.6767345147782 (Hartree) NormRD=924.1384832805586 SCF= 13 Eeigen=-23468.6693527812604 (Hartree) NormRD=446.4627072969131 SCF= 14 Eeigen=-23471.4981238693035 (Hartree) NormRD=216.0545554366587 SCF= 15 Eeigen=-23473.0456191958256 (Hartree) NormRD=104.6994068067148 SCF= 16 Eeigen=-23473.8824880534703 (Hartree) NormRD= 50.7922330385229 SCF= 17 Eeigen=-23474.3301962328478 (Hartree) NormRD= 24.6627920368425 SCF= 18 Eeigen=-23474.5653218090265 (Hartree) NormRD= 11.9842597068792 SCF= 19 Eeigen=-23474.6844032833396 (Hartree) NormRD= 5.8273556373554 SCF= 20 Eeigen=-23474.7400072891978 (Hartree) NormRD= 2.8348075381118 SCF= 21 Eeigen=-23474.7615640143304 (Hartree) NormRD= 1.3796255386449 SCF= 22 Eeigen=-23474.7652559121161 (Hartree) NormRD= 0.6716627860095 SCF= 23 Eeigen=-23474.7609720410146 (Hartree) NormRD= 0.3270911061378 SCF= 24 Eeigen=-23474.7535108227603 (Hartree) NormRD= 0.1593275312524 SCF= 25 Eeigen=-23474.7451269595113 (Hartree) NormRD= 0.0776242613808 SCF= 26 Eeigen=-23474.7373251047611 (Hartree) NormRD= 0.0378244194025 SCF= 27 Eeigen=-23474.7304724806272 (Hartree) NormRD= 0.0184331620811 SCF= 28 Eeigen=-23474.7247836473070 (Hartree) NormRD= 0.0089839519727 SCF= 29 Eeigen=-23474.7202139029396 (Hartree) NormRD= 0.0043788889050 SCF= 30 Eeigen=-23474.7166241846098 (Hartree) NormRD= 0.0021344162143 SCF= 31 Eeigen=-23474.7139404448426 (Hartree) NormRD= 0.0010404158025 SCF= 32 Eeigen=-23474.7118367460716 (Hartree) NormRD= 0.0005071503488 SCF= 33 Eeigen=-23474.7102474899184 (Hartree) NormRD= 0.0002472085878 SCF= 34 Eeigen=-23474.7090611750282 (Hartree) NormRD= 0.0001204986655 SCF= 35 Eeigen=-23474.7081832045042 (Hartree) NormRD= 0.0000587338243 SCF= 36 Eeigen=-23474.7075372745894 (Hartree) NormRD= 0.0000286271306 SCF= 37 Eeigen=-23474.7070649096568 (Hartree) NormRD= 0.0000139523602 SCF= 38 Eeigen=-23474.7067212479233 (Hartree) NormRD= 0.0000067997856 SCF= 39 Eeigen=-23474.7064723632066 (Hartree) NormRD= 0.0000033137390 SCF= 40 Eeigen=-23474.7062928552405 (Hartree) NormRD= 0.0000016147867 SCF= 41 Eeigen=-23474.7061638659070 (Hartree) NormRD= 0.0000007868365 SCF= 42 Eeigen=-23474.7060714913605 (Hartree) NormRD= 0.0000003833761 SCF= 43 Eeigen=-23474.7060050893524 (Hartree) NormRD= 0.0000001867825 SCF= 44 Eeigen=-23474.7059584298659 (Hartree) NormRD= 0.0000000909952 SCF= 45 Eeigen=-23474.7059251726387 (Hartree) NormRD= 0.0000000443271 SCF= 46 Eeigen=-23474.7059016068706 (Hartree) NormRD= 0.0000000215919 SCF= 47 Eeigen=-23474.7058849542118 (Hartree) NormRD= 0.0000000105168 SCF= 48 Eeigen=-23474.7058732136684 (Hartree) NormRD= 0.0000000051220 SCF= 49 Eeigen=-23474.7058649548017 (Hartree) NormRD= 0.0000000024945 SCF= 50 Eeigen=-23474.7058591562345 (Hartree) NormRD= 0.0000000012147 SCF= 51 Eeigen=-23474.7058550934125 (Hartree) NormRD= 0.0000000005915 SCF= 52 Eeigen=-23474.7058522528605 (Hartree) NormRD= 0.0000000002880 SCF= 53 Eeigen=-23474.7058510798670 (Hartree) NormRD= 0.0000000001942 SCF= 54 Eeigen=-23474.7058508026785 (Hartree) NormRD= 0.0000000001747 SCF= 55 Eeigen=-23474.7058507516049 (Hartree) NormRD= 0.0000000001713 SCF= 56 Eeigen=-23474.7058507427682 (Hartree) NormRD= 0.0000000001707 SCF= 57 Eeigen=-23474.7058507377405 (Hartree) NormRD= 0.0000000001703 SCF= 58 Eeigen=-23474.7058507326692 (Hartree) NormRD= 0.0000000001700 SCF= 59 Eeigen=-23474.7058507275178 (Hartree) NormRD= 0.0000000001696 SCF= 60 Eeigen=-23474.7058507225520 (Hartree) NormRD= 0.0000000001693 SCF= 61 Eeigen=-23474.7058507173679 (Hartree) NormRD= 0.0000000001690 SCF= 62 Eeigen=-23474.7058507123802 (Hartree) NormRD= 0.0000000001686 SCF= 63 Eeigen=-23474.7058507072579 (Hartree) NormRD= 0.0000000001683 SCF= 64 Eeigen=-23474.7058507022994 (Hartree) NormRD= 0.0000000001679 SCF= 65 Eeigen=-23474.7058506972280 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5461.1052985260558 n= 2 l= 0 -1069.6100728402289 n= 2 l= 1 -875.1262649553983 n= 3 l= 0 -279.9885956586604 n= 3 l= 1 -226.7081350800817 n= 3 l= 2 -181.6557140715299 n= 4 l= 0 -75.6371156261342 n= 4 l= 1 -58.0424778193513 n= 4 l= 2 -40.9646405963855 n= 4 l= 3 -23.9296294703523 n= 5 l= 0 -17.5625956409217 n= 5 l= 1 -11.7572292318286 n= 5 l= 2 -5.8217878051775 n= 5 l= 3 -0.4165978618734 n= 6 l= 0 -2.4411426379316 n= 6 l= 1 -1.0938654354853 n= 6 l= 2 -0.0394149785712 n= 7 l= 0 -0.1701756719128 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -23474.7058506972280 Ekin = 44668.4392017473147 EHart = 13747.1027176438110 Exc = -564.0172174510786 Eec = -94888.1081656151509 Etot = Ekin + EHart + Exc + Eec Etot = -37036.5834636751024 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.44023374879659 l mu 0 1 -0.18460821734717 l mu 0 2 0.17736126031327 l mu 0 3 0.69537947682602 l mu 0 4 1.41080147577464 l mu 1 0 -1.09252099686254 l mu 1 1 -0.00338710570737 l mu 1 2 0.36626271316633 l mu 1 3 0.95370973412629 l mu 1 4 1.73873023909785 l mu 2 0 -0.03870936246744 l mu 2 1 0.23096646114477 l mu 2 2 0.69293232475011 l mu 2 3 1.35564165331883 l mu 2 4 2.20669324729560 l mu 3 0 -0.40745136141335 l mu 3 1 0.25572926675910 l mu 3 2 0.65025328724226 l mu 3 3 1.22167339028636 l mu 3 4 1.98130069510186 l mu 4 0 0.42698265472412 l mu 4 1 0.91581975024578 l mu 4 2 1.54496072635549 l mu 4 3 2.31665183704426 l mu 4 4 3.24582599094225 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5