*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hg11.0 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 2.565 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 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 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=-15821.4602019176036 (Hartree) NormRD=29301.5041900916767 SCF= 2 Eeigen=-12274.7187519495328 (Hartree) NormRD=18627.0130766544389 SCF= 3 Eeigen=-12221.6844579235531 (Hartree) NormRD=18394.0724380598949 SCF= 4 Eeigen=-12184.3379906690807 (Hartree) NormRD=10722.3248924618383 SCF= 5 Eeigen=-12120.7019827362747 (Hartree) NormRD=5170.1578810683613 SCF= 6 Eeigen=-12050.4871740249782 (Hartree) NormRD=2648.8897047779192 SCF= 7 Eeigen=-12028.6285013330980 (Hartree) NormRD=1279.9804103611102 SCF= 8 Eeigen=-12016.6514844069407 (Hartree) NormRD=617.5232401700553 SCF= 9 Eeigen=-12009.2531311300972 (Hartree) NormRD=298.1208939400271 SCF= 10 Eeigen=-12004.5409245434585 (Hartree) NormRD=144.0056575105745 SCF= 11 Eeigen=-12001.4814116960442 (Hartree) NormRD= 69.5950369174802 SCF= 12 Eeigen=-11999.4820586499427 (Hartree) NormRD= 33.6486689686243 SCF= 13 Eeigen=-11998.1699132929753 (Hartree) NormRD= 16.2753983788701 SCF= 14 Eeigen=-11997.3054146061895 (Hartree) NormRD= 7.8750845421703 SCF= 15 Eeigen=-11996.7349381473778 (Hartree) NormRD= 3.8117674709026 SCF= 16 Eeigen=-11996.3574337315167 (Hartree) NormRD= 1.8456203291909 SCF= 17 Eeigen=-11996.1070216192147 (Hartree) NormRD= 0.8938708400116 SCF= 18 Eeigen=-11995.9407853878092 (Hartree) NormRD= 0.4330371617571 SCF= 19 Eeigen=-11995.8302586236186 (Hartree) NormRD= 0.2098387173314 SCF= 20 Eeigen=-11995.7566686458358 (Hartree) NormRD= 0.1017065598955 SCF= 21 Eeigen=-11995.7076071056254 (Hartree) NormRD= 0.0493070122200 SCF= 22 Eeigen=-11995.6748573675068 (Hartree) NormRD= 0.0239088599315 SCF= 23 Eeigen=-11995.6529698064514 (Hartree) NormRD= 0.0115956235549 SCF= 24 Eeigen=-11995.6383247190424 (Hartree) NormRD= 0.0056248309372 SCF= 25 Eeigen=-11995.6285145641905 (Hartree) NormRD= 0.0027289806067 SCF= 26 Eeigen=-11995.6219359483075 (Hartree) NormRD= 0.0013242283956 SCF= 27 Eeigen=-11995.6175196929271 (Hartree) NormRD= 0.0006426773815 SCF= 28 Eeigen=-11995.6145519820002 (Hartree) NormRD= 0.0003119516655 SCF= 29 Eeigen=-11995.6125556914594 (Hartree) NormRD= 0.0001514406816 SCF= 30 Eeigen=-11995.6112115423475 (Hartree) NormRD= 0.0000735285161 SCF= 31 Eeigen=-11995.6103056419306 (Hartree) NormRD= 0.0000357046101 SCF= 32 Eeigen=-11995.6096945450754 (Hartree) NormRD= 0.0000173398566 SCF= 33 Eeigen=-11995.6092819505338 (Hartree) NormRD= 0.0000084220356 SCF= 34 Eeigen=-11995.6090031405274 (Hartree) NormRD= 0.0000040910694 SCF= 35 Eeigen=-11995.6088145786289 (Hartree) NormRD= 0.0000019874799 SCF= 36 Eeigen=-11995.6086869511037 (Hartree) NormRD= 0.0000009656350 SCF= 37 Eeigen=-11995.6086004993267 (Hartree) NormRD= 0.0000004692083 SCF= 38 Eeigen=-11995.6085418951916 (Hartree) NormRD= 0.0000002280128 SCF= 39 Eeigen=-11995.6085021406216 (Hartree) NormRD= 0.0000001108134 SCF= 40 Eeigen=-11995.6084751532999 (Hartree) NormRD= 0.0000000538596 SCF= 41 Eeigen=-11995.6084568210281 (Hartree) NormRD= 0.0000000261801 SCF= 42 Eeigen=-11995.6084443600230 (Hartree) NormRD= 0.0000000127266 SCF= 43 Eeigen=-11995.6084358844000 (Hartree) NormRD= 0.0000000061871 SCF= 44 Eeigen=-11995.6084301166738 (Hartree) NormRD= 0.0000000030082 SCF= 45 Eeigen=-11995.6084261885062 (Hartree) NormRD= 0.0000000014627 SCF= 46 Eeigen=-11995.6084235125145 (Hartree) NormRD= 0.0000000007112 SCF= 47 Eeigen=-11995.6084216879499 (Hartree) NormRD= 0.0000000003459 SCF= 48 Eeigen=-11995.6084208030061 (Hartree) NormRD= 0.0000000002130 SCF= 49 Eeigen=-11995.6084205661809 (Hartree) NormRD= 0.0000000001825 SCF= 50 Eeigen=-11995.6084205196312 (Hartree) NormRD= 0.0000000001767 SCF= 51 Eeigen=-11995.6084205112347 (Hartree) NormRD= 0.0000000001757 SCF= 52 Eeigen=-11995.6084205085590 (Hartree) NormRD= 0.0000000001754 SCF= 53 Eeigen=-11995.6084205054431 (Hartree) NormRD= 0.0000000001750 SCF= 54 Eeigen=-11995.6084205025891 (Hartree) NormRD= 0.0000000001747 SCF= 55 Eeigen=-11995.6084204995495 (Hartree) NormRD= 0.0000000001743 SCF= 56 Eeigen=-11995.6084204968120 (Hartree) NormRD= 0.0000000001739 SCF= 57 Eeigen=-11995.6084204937433 (Hartree) NormRD= 0.0000000001736 SCF= 58 Eeigen=-11995.6084204910567 (Hartree) NormRD= 0.0000000001732 SCF= 59 Eeigen=-11995.6084204881336 (Hartree) NormRD= 0.0000000001729 SCF= 60 Eeigen=-11995.6084204852814 (Hartree) NormRD= 0.0000000001725 SCF= 61 Eeigen=-11995.6084204822291 (Hartree) NormRD= 0.0000000001722 SCF= 62 Eeigen=-11995.6084204793206 (Hartree) NormRD= 0.0000000001719 SCF= 63 Eeigen=-11995.6084204764793 (Hartree) NormRD= 0.0000000001715 SCF= 64 Eeigen=-11995.6084204737963 (Hartree) NormRD= 0.0000000001712 SCF= 65 Eeigen=-11995.6084204709477 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3000.5135664791542 n= 2 l= 0 -533.2407552936190 n= 2 l= 1 -466.9232246978645 n= 3 l= 0 -126.5800106437699 n= 3 l= 1 -107.0982719709212 n= 3 l= 2 -84.2816320065438 n= 4 l= 0 -27.7277080073905 n= 4 l= 1 -21.2297538910183 n= 4 l= 2 -12.8448172593848 n= 4 l= 3 -3.5087562480809 n= 5 l= 0 -4.2525954992748 n= 5 l= 1 -2.4673134043256 n= 5 l= 2 -0.3770087196079 n= 6 l= 0 -0.2552987556275 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11995.6084204709477 Ekin = 21636.6470437745120 EHart = 7617.3139970022430 Exc = -359.8640737459826 Eec = -48389.1206174242834 Etot = Ekin + EHart + Exc + Eec Etot = -19495.0236503935121 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.25459401014000 l mu 0 1 0.04315492333015 l mu 0 2 0.25743846582626 l mu 0 3 0.58563398872447 l mu 0 4 1.01223623257900 l mu 1 0 -2.46374284381768 l mu 1 1 -0.05128160196903 l mu 1 2 0.11241029352731 l mu 1 3 0.35334008068582 l mu 1 4 0.70054132730110 l mu 2 0 -0.37510651469814 l mu 2 1 0.09142264518309 l mu 2 2 0.27350699597782 l mu 2 3 0.56398394115523 l mu 2 4 0.95459426851023 l mu 3 0 0.16900593049727 l mu 3 1 0.37471313129692 l mu 3 2 0.65242494883478 l mu 3 3 0.99738407373685 l mu 3 4 1.41635710207812 l mu 4 0 0.25627721608585 l mu 4 1 0.52305545438588 l mu 4 2 0.87090979452017 l mu 4 3 1.29931020073319 l mu 4 4 1.80784617766313 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5