*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Th7.0 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 2.197 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 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 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=-22606.2449764859011 (Hartree) NormRD=410760.9451836896478 SCF= 2 Eeigen=-18317.7827778634564 (Hartree) NormRD=423024.0080468942178 SCF= 3 Eeigen=-17296.4688668828494 (Hartree) NormRD=390794.5503643618431 SCF= 4 Eeigen=-17309.6319902635660 (Hartree) NormRD=380159.9329503554036 SCF= 5 Eeigen=-17816.2748318025660 (Hartree) NormRD=177211.4662213195697 SCF= 6 Eeigen=-17269.0859063937824 (Hartree) NormRD=81834.1070485730161 SCF= 7 Eeigen=-16872.1258649620941 (Hartree) NormRD=38470.1921937937223 SCF= 8 Eeigen=-16630.6750187283615 (Hartree) NormRD=18191.4830998867801 SCF= 9 Eeigen=-16505.9844132034632 (Hartree) NormRD=8617.6122941577069 SCF= 10 Eeigen=-16447.8003422558686 (Hartree) NormRD=4090.6063350327404 SCF= 11 Eeigen=-16424.3676542787216 (Hartree) NormRD=1946.1052203195939 SCF= 12 Eeigen=-16417.3636674171721 (Hartree) NormRD=928.0921863680427 SCF= 13 Eeigen=-16417.1043659817806 (Hartree) NormRD=443.6929106811853 SCF= 14 Eeigen=-16418.9653764306095 (Hartree) NormRD=212.6275959012815 SCF= 15 Eeigen=-16421.0281154461627 (Hartree) NormRD=102.1294641150377 SCF= 16 Eeigen=-16422.6723318275399 (Hartree) NormRD= 49.1570516632455 SCF= 17 Eeigen=-16423.8137821564596 (Hartree) NormRD= 23.7055814528422 SCF= 18 Eeigen=-16424.5434467634477 (Hartree) NormRD= 11.4507169807918 SCF= 19 Eeigen=-16424.9824562907379 (Hartree) NormRD= 5.5391969276616 SCF= 20 Eeigen=-16425.2312806897862 (Hartree) NormRD= 2.6829978622107 SCF= 21 Eeigen=-16425.3635154786389 (Hartree) NormRD= 1.3011379107497 SCF= 22 Eeigen=-16425.4267092978225 (Hartree) NormRD= 0.6315172366539 SCF= 23 Eeigen=-16425.4507788736591 (Hartree) NormRD= 0.3067617726663 SCF= 24 Eeigen=-16425.4547692382039 (Hartree) NormRD= 0.1491138447497 SCF= 25 Eeigen=-16425.4488226190842 (Hartree) NormRD= 0.0725254160504 SCF= 26 Eeigen=-16425.4389652784412 (Hartree) NormRD= 0.0352920926969 SCF= 27 Eeigen=-16425.4283729506933 (Hartree) NormRD= 0.0171808349690 SCF= 28 Eeigen=-16425.4185578509314 (Hartree) NormRD= 0.0083668069261 SCF= 29 Eeigen=-16425.4101367261501 (Hartree) NormRD= 0.0040756520340 SCF= 30 Eeigen=-16425.4032408429157 (Hartree) NormRD= 0.0019857896679 SCF= 31 Eeigen=-16425.3977629665605 (Hartree) NormRD= 0.0009677160436 SCF= 32 Eeigen=-16425.3935087462778 (Hartree) NormRD= 0.0004716543709 SCF= 33 Eeigen=-16425.3902603206261 (Hartree) NormRD= 0.0002299037890 SCF= 34 Eeigen=-16425.3878123170471 (Hartree) NormRD= 0.0001120732600 SCF= 35 Eeigen=-16425.3859867951032 (Hartree) NormRD= 0.0000546362193 SCF= 36 Eeigen=-16425.3846381006297 (Hartree) NormRD= 0.0000266362341 SCF= 37 Eeigen=-16425.3836477838377 (Hartree) NormRD= 0.0000129858591 SCF= 38 Eeigen=-16425.3829250742019 (Hartree) NormRD= 0.0000063309324 SCF= 39 Eeigen=-16425.3824004056660 (Hartree) NormRD= 0.0000030864436 SCF= 40 Eeigen=-16425.3820212191276 (Hartree) NormRD= 0.0000015046593 SCF= 41 Eeigen=-16425.3817482454397 (Hartree) NormRD= 0.0000007335054 SCF= 42 Eeigen=-16425.3815524103047 (Hartree) NormRD= 0.0000003575614 SCF= 43 Eeigen=-16425.3814113492117 (Hartree) NormRD= 0.0000001742920 SCF= 44 Eeigen=-16425.3813109747134 (Hartree) NormRD= 0.0000000849538 SCF= 45 Eeigen=-16425.3812406458783 (Hartree) NormRD= 0.0000000414063 SCF= 46 Eeigen=-16425.3811905171715 (Hartree) NormRD= 0.0000000201801 SCF= 47 Eeigen=-16425.3811549210077 (Hartree) NormRD= 0.0000000098346 SCF= 48 Eeigen=-16425.3811297154389 (Hartree) NormRD= 0.0000000047925 SCF= 49 Eeigen=-16425.3811119067068 (Hartree) NormRD= 0.0000000023353 SCF= 50 Eeigen=-16425.3810993488223 (Hartree) NormRD= 0.0000000011379 SCF= 51 Eeigen=-16425.3810905066057 (Hartree) NormRD= 0.0000000005544 SCF= 52 Eeigen=-16425.3810842906169 (Hartree) NormRD= 0.0000000002701 SCF= 53 Eeigen=-16425.3810818706006 (Hartree) NormRD= 0.0000000001872 SCF= 54 Eeigen=-16425.3810813250202 (Hartree) NormRD= 0.0000000001707 SCF= 55 Eeigen=-16425.3810812280572 (Hartree) NormRD= 0.0000000001678 SCF= 56 Eeigen=-16425.3810812115116 (Hartree) NormRD= 0.0000000001673 SCF= 57 Eeigen=-16425.3810812000047 (Hartree) NormRD= 0.0000000001670 SCF= 58 Eeigen=-16425.3810811885305 (Hartree) NormRD= 0.0000000001666 SCF= 59 Eeigen=-16425.3810811771436 (Hartree) NormRD= 0.0000000001663 SCF= 60 Eeigen=-16425.3810811651456 (Hartree) NormRD= 0.0000000001660 SCF= 61 Eeigen=-16425.3810811536896 (Hartree) NormRD= 0.0000000001656 SCF= 62 Eeigen=-16425.3810811425465 (Hartree) NormRD= 0.0000000001653 SCF= 63 Eeigen=-16425.3810811314397 (Hartree) NormRD= 0.0000000001650 SCF= 64 Eeigen=-16425.3810811200165 (Hartree) NormRD= 0.0000000001646 SCF= 65 Eeigen=-16425.3810811085968 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3928.4000224179617 n= 2 l= 0 -730.6610026910078 n= 2 l= 1 -627.0129116009937 n= 3 l= 0 -183.3392287506551 n= 3 l= 1 -153.8295563086076 n= 3 l= 2 -123.0111655587353 n= 4 l= 0 -45.9407536190590 n= 4 l= 1 -36.0807794103021 n= 4 l= 2 -24.4987387854126 n= 4 l= 3 -12.0376924658570 n= 5 l= 0 -10.0571447185837 n= 5 l= 1 -6.9798370346171 n= 5 l= 2 -3.3116202843295 n= 6 l= 0 -1.5806138982451 n= 6 l= 1 -0.8176740388175 n= 6 l= 2 -0.0723605104489 n= 7 l= 0 -0.1056683649377 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16425.3810811085968 Ekin = 29837.5943263607915 EHart = 9892.9425007569007 Exc = -439.9290098926566 Eec = -65464.6299243474423 Etot = Ekin + EHart + Exc + Eec Etot = -26174.0221071224078 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.57941989948087 l mu 0 1 -0.10813607341517 l mu 0 2 0.41557205858718 l mu 0 3 1.22489281827544 l mu 0 4 2.29298819992607 l mu 1 0 -0.81587763420348 l mu 1 1 0.05656884575515 l mu 1 2 0.63282925308778 l mu 1 3 1.49995282120364 l mu 1 4 2.61385068758062 l mu 2 0 -3.30348723877731 l mu 2 1 -0.07414772867841 l mu 2 2 0.34234040252451 l mu 2 3 1.02441528204744 l mu 2 4 1.97778603234300 l mu 3 0 -0.09273835384199 l mu 3 1 0.32950248359739 l mu 3 2 0.87986724606600 l mu 3 3 1.67652040266301 l mu 3 4 2.72317020929191 l mu 4 0 0.52046695816334 l mu 4 1 1.09889103529654 l mu 4 2 1.85353987677188 l mu 4 3 2.83873565324590 l mu 4 4 4.07525904899518 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5