*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Th11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 90 max.ocupied.N 7 total.electron 90.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.565 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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 11.00000 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=-22606.3459102691777 (Hartree) NormRD=410784.8090128632030 SCF= 2 Eeigen=-18318.2532132289234 (Hartree) NormRD=423133.9031539860298 SCF= 3 Eeigen=-17297.1009821178886 (Hartree) NormRD=390784.5958297204343 SCF= 4 Eeigen=-17310.5718314742953 (Hartree) NormRD=380192.8108716916176 SCF= 5 Eeigen=-17821.2107303164012 (Hartree) NormRD=177166.4420048698667 SCF= 6 Eeigen=-17266.8336583761666 (Hartree) NormRD=81887.1983043093351 SCF= 7 Eeigen=-16873.7208275761477 (Hartree) NormRD=38469.6504509033257 SCF= 8 Eeigen=-16631.8556990433353 (Hartree) NormRD=18191.1487816962472 SCF= 9 Eeigen=-16506.8288935498385 (Hartree) NormRD=8617.4531910380047 SCF= 10 Eeigen=-16448.4183823229287 (Hartree) NormRD=4090.5328747373405 SCF= 11 Eeigen=-16424.8909448106642 (Hartree) NormRD=1946.0506040854807 SCF= 12 Eeigen=-16417.9862277118154 (Hartree) NormRD=928.0338250959219 SCF= 13 Eeigen=-16418.0906739540260 (Hartree) NormRD=443.6364729966910 SCF= 14 Eeigen=-16420.5616832531632 (Hartree) NormRD=212.5870880803359 SCF= 15 Eeigen=-16423.3749006302169 (Hartree) NormRD=102.1007943247259 SCF= 16 Eeigen=-16425.7769535348380 (Hartree) NormRD= 49.1388834487520 SCF= 17 Eeigen=-16427.5873582574568 (Hartree) NormRD= 23.6949504739993 SCF= 18 Eeigen=-16428.8570145039776 (Hartree) NormRD= 11.4448340374713 SCF= 19 Eeigen=-16429.7064856463985 (Hartree) NormRD= 5.5360627845903 SCF= 20 Eeigen=-16430.2563169557907 (Hartree) NormRD= 2.6813469616508 SCF= 21 Eeigen=-16430.6037899356415 (Hartree) NormRD= 1.3001594677384 SCF= 22 Eeigen=-16430.8196627401121 (Hartree) NormRD= 0.6310282359168 SCF= 23 Eeigen=-16430.9516060135247 (Hartree) NormRD= 0.3065187910091 SCF= 24 Eeigen=-16431.0311128711437 (Hartree) NormRD= 0.1489938382856 SCF= 25 Eeigen=-16431.0783328298639 (Hartree) NormRD= 0.0724662393549 SCF= 26 Eeigen=-16431.1058933573222 (Hartree) NormRD= 0.0352629433663 SCF= 27 Eeigen=-16431.1216319657688 (Hartree) NormRD= 0.0171664799023 SCF= 28 Eeigen=-16431.1303581544853 (Hartree) NormRD= 0.0083597423090 SCF= 29 Eeigen=-16431.1350070809021 (Hartree) NormRD= 0.0040721768698 SCF= 30 Eeigen=-16431.1373238195920 (Hartree) NormRD= 0.0019840801749 SCF= 31 Eeigen=-16431.1383447129156 (Hartree) NormRD= 0.0009668771642 SCF= 32 Eeigen=-16431.1387467722634 (Hartree) NormRD= 0.0004712431651 SCF= 33 Eeigen=-16431.1387566272751 (Hartree) NormRD= 0.0002297020497 SCF= 34 Eeigen=-16431.1385984729568 (Hartree) NormRD= 0.0001119743184 SCF= 35 Eeigen=-16431.1383850508537 (Hartree) NormRD= 0.0000545877148 SCF= 36 Eeigen=-16431.1381716957876 (Hartree) NormRD= 0.0000266124702 SCF= 37 Eeigen=-16431.1379824264986 (Hartree) NormRD= 0.0000129742299 SCF= 38 Eeigen=-16431.1378250473135 (Hartree) NormRD= 0.0000063252478 SCF= 39 Eeigen=-16431.1376994226666 (Hartree) NormRD= 0.0000030836683 SCF= 40 Eeigen=-16431.1376019425443 (Hartree) NormRD= 0.0000015033062 SCF= 41 Eeigen=-16431.1375278646738 (Hartree) NormRD= 0.0000007328468 SCF= 42 Eeigen=-16431.1374724740454 (Hartree) NormRD= 0.0000003572437 SCF= 43 Eeigen=-16431.1374309353196 (Hartree) NormRD= 0.0000001741379 SCF= 44 Eeigen=-16431.1374007980085 (Hartree) NormRD= 0.0000000848792 SCF= 45 Eeigen=-16431.1373790622092 (Hartree) NormRD= 0.0000000413701 SCF= 46 Eeigen=-16431.1373634844567 (Hartree) NormRD= 0.0000000201627 SCF= 47 Eeigen=-16431.1373523894326 (Hartree) NormRD= 0.0000000098262 SCF= 48 Eeigen=-16431.1373445341997 (Hartree) NormRD= 0.0000000047885 SCF= 49 Eeigen=-16431.1373390039007 (Hartree) NormRD= 0.0000000023334 SCF= 50 Eeigen=-16431.1373351314905 (Hartree) NormRD= 0.0000000011370 SCF= 51 Eeigen=-16431.1373324338783 (Hartree) NormRD= 0.0000000005540 SCF= 52 Eeigen=-16431.1373305641318 (Hartree) NormRD= 0.0000000002699 SCF= 53 Eeigen=-16431.1373298497965 (Hartree) NormRD= 0.0000000001871 SCF= 54 Eeigen=-16431.1373296905658 (Hartree) NormRD= 0.0000000001706 SCF= 55 Eeigen=-16431.1373296621641 (Hartree) NormRD= 0.0000000001677 SCF= 56 Eeigen=-16431.1373296573147 (Hartree) NormRD= 0.0000000001673 SCF= 57 Eeigen=-16431.1373296539423 (Hartree) NormRD= 0.0000000001669 SCF= 58 Eeigen=-16431.1373296504571 (Hartree) NormRD= 0.0000000001666 SCF= 59 Eeigen=-16431.1373296470883 (Hartree) NormRD= 0.0000000001663 SCF= 60 Eeigen=-16431.1373296439633 (Hartree) NormRD= 0.0000000001659 SCF= 61 Eeigen=-16431.1373296404272 (Hartree) NormRD= 0.0000000001656 SCF= 62 Eeigen=-16431.1373296373349 (Hartree) NormRD= 0.0000000001653 SCF= 63 Eeigen=-16431.1373296337151 (Hartree) NormRD= 0.0000000001649 SCF= 64 Eeigen=-16431.1373296306920 (Hartree) NormRD= 0.0000000001646 SCF= 65 Eeigen=-16431.1373296273669 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3928.5235109920632 n= 2 l= 0 -730.7430378522474 n= 2 l= 1 -627.0883990898183 n= 3 l= 0 -183.4047904361431 n= 3 l= 1 -153.9006966475150 n= 3 l= 2 -123.0729035707812 n= 4 l= 0 -46.0021390417434 n= 4 l= 1 -36.1454444556894 n= 4 l= 2 -24.5618800950330 n= 4 l= 3 -12.0969505681008 n= 5 l= 0 -10.1173728610893 n= 5 l= 1 -7.0410876016359 n= 5 l= 2 -3.3721294748812 n= 6 l= 0 -1.6376579064597 n= 6 l= 1 -0.8723959111646 n= 6 l= 2 -0.1217655900559 n= 7 l= 0 -0.1610993362278 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16431.1373296273669 Ekin = 29836.7194476600416 EHart = 9887.9598615356535 Exc = -439.8588115109781 Eec = -65459.6369342766920 Etot = Ekin + EHart + Exc + Eec Etot = -26174.8164365919765 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.63641515994297 l mu 0 1 -0.16312234255216 l mu 0 2 0.06240619970749 l mu 0 3 0.32763056877257 l mu 0 4 0.70807648548647 l mu 1 0 -0.87051090030437 l mu 1 1 -0.04463400692099 l mu 1 2 0.14665978774438 l mu 1 3 0.44210108070788 l mu 1 4 0.84775867309701 l mu 2 0 -3.36368563926635 l mu 2 1 -0.12353040301664 l mu 2 2 0.08314154103583 l mu 2 3 0.31206574877278 l mu 2 4 0.65136319930117 l mu 3 0 -0.14869432320664 l mu 3 1 0.12342313037425 l mu 3 2 0.32300970721576 l mu 3 3 0.61886314221564 l mu 3 4 1.00922778527692 l mu 4 0 0.21564252153785 l mu 4 1 0.45735089169810 l mu 4 2 0.77365736111217 l mu 4 3 1.16264581720169 l mu 4 4 1.63116744527257 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5