*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Os10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 76 max.ocupied.N 6 total.electron 76.0000 valence.electron 30.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.40000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 3000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-13535.8346097192170 (Hartree) NormRD=193307.1108396830095 SCF= 2 Eeigen=-11659.5720010273562 (Hartree) NormRD=190292.7967501531821 SCF= 3 Eeigen=-11522.3114205688707 (Hartree) NormRD=158881.1401805350324 SCF= 4 Eeigen=-11213.7148724559520 (Hartree) NormRD=54424.5246857379461 SCF= 5 Eeigen=-10780.9755241700350 (Hartree) NormRD=17985.4418379608542 SCF= 6 Eeigen=-10633.4524021418711 (Hartree) NormRD=6043.6608679860583 SCF= 7 Eeigen=-10584.7058290904861 (Hartree) NormRD=2050.6791448872564 SCF= 8 Eeigen=-10576.3540984281171 (Hartree) NormRD=702.6427132724943 SCF= 9 Eeigen=-10578.1804311824926 (Hartree) NormRD=242.9831743772115 SCF= 10 Eeigen=-10580.8542537281974 (Hartree) NormRD= 84.6715729361527 SCF= 11 Eeigen=-10582.4455087264432 (Hartree) NormRD= 29.6833726129187 SCF= 12 Eeigen=-10583.0868440498325 (Hartree) NormRD= 10.4553539863731 SCF= 13 Eeigen=-10583.2463217258446 (Hartree) NormRD= 3.6953163660950 SCF= 14 Eeigen=-10583.2175453297259 (Hartree) NormRD= 1.3095859967798 SCF= 15 Eeigen=-10583.1352682751531 (Hartree) NormRD= 0.4650467887091 SCF= 16 Eeigen=-10583.0530041736401 (Hartree) NormRD= 0.1653912608537 SCF= 17 Eeigen=-10582.9868504621791 (Hartree) NormRD= 0.0588852578638 SCF= 18 Eeigen=-10582.9386660695927 (Hartree) NormRD= 0.0209818172630 SCF= 19 Eeigen=-10582.9057849777655 (Hartree) NormRD= 0.0074803397620 SCF= 20 Eeigen=-10582.8840002073230 (Hartree) NormRD= 0.0026678622226 SCF= 21 Eeigen=-10582.8699440367836 (Hartree) NormRD= 0.0009517257138 SCF= 22 Eeigen=-10582.8610394613679 (Hartree) NormRD= 0.0003395656254 SCF= 23 Eeigen=-10582.8554779291426 (Hartree) NormRD= 0.0001211623602 SCF= 24 Eeigen=-10582.8520428799111 (Hartree) NormRD= 0.0000432335593 SCF= 25 Eeigen=-10582.8499403113074 (Hartree) NormRD= 0.0000154264924 SCF= 26 Eeigen=-10582.8486629273848 (Hartree) NormRD= 0.0000055042082 SCF= 27 Eeigen=-10582.8478917589928 (Hartree) NormRD= 0.0000019637950 SCF= 28 Eeigen=-10582.8474287247609 (Hartree) NormRD= 0.0000007005933 SCF= 29 Eeigen=-10582.8471520288786 (Hartree) NormRD= 0.0000002499313 SCF= 30 Eeigen=-10582.8471156382766 (Hartree) NormRD= 0.0000000891933 SCF= 31 Eeigen=-10582.8470109926402 (Hartree) NormRD= 0.0000000318065 SCF= 32 Eeigen=-10582.8468300655568 (Hartree) NormRD= 0.0000000113271 SCF= 33 Eeigen=-10582.8468048295090 (Hartree) NormRD= 0.0000000040412 SCF= 34 Eeigen=-10582.8467809489939 (Hartree) NormRD= 0.0000000014409 SCF= 35 Eeigen=-10582.8467681924903 (Hartree) NormRD= 0.0000000005137 SCF= 36 Eeigen=-10582.8467607048406 (Hartree) NormRD= 0.0000000001832 SCF= 37 Eeigen=-10582.8467584942700 (Hartree) NormRD= 0.0000000001152 SCF= 38 Eeigen=-10582.8467581776440 (Hartree) NormRD= 0.0000000001066 SCF= 39 Eeigen=-10582.8467581425757 (Hartree) NormRD= 0.0000000001057 SCF= 40 Eeigen=-10582.8467581345903 (Hartree) NormRD= 0.0000000001055 SCF= 41 Eeigen=-10582.8467581265086 (Hartree) NormRD= 0.0000000001053 SCF= 42 Eeigen=-10582.8467581185087 (Hartree) NormRD= 0.0000000001050 SCF= 43 Eeigen=-10582.8467581104833 (Hartree) NormRD= 0.0000000001048 SCF= 44 Eeigen=-10582.8467581025197 (Hartree) NormRD= 0.0000000001046 SCF= 45 Eeigen=-10582.8467580944871 (Hartree) NormRD= 0.0000000001044 SCF= 46 Eeigen=-10582.8467580865217 (Hartree) NormRD= 0.0000000001042 SCF= 47 Eeigen=-10582.8467580785364 (Hartree) NormRD= 0.0000000001040 SCF= 48 Eeigen=-10582.8467580705637 (Hartree) NormRD= 0.0000000001038 SCF= 49 Eeigen=-10582.8467580625656 (Hartree) NormRD= 0.0000000001036 SCF= 50 Eeigen=-10582.8467580545966 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2693.3952378483527 n= 2 l= 0 -469.6796287201947 n= 2 l= 1 -411.4403238194186 n= 3 l= 0 -109.2839355390491 n= 3 l= 1 -92.1667857307648 n= 3 l= 2 -71.9650186609338 n= 4 l= 0 -22.9970135919402 n= 4 l= 1 -17.3570977099517 n= 4 l= 2 -10.0450829814119 n= 4 l= 3 -1.8828734635335 n= 5 l= 0 -3.3364312074237 n= 5 l= 1 -1.8853991884562 n= 5 l= 2 -0.2401106929995 n= 6 l= 0 -0.2313582391028 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10582.8467580545966 Ekin = 19086.5751571017536 EHart = 6737.4428979452960 Exc = -329.2557022555494 Eec = -42707.2279859574264 Etot = Ekin + EHart + Exc + Eec Etot = -17212.4656331659280 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.33510385507474 l mu 0 1 -0.24570100842763 l mu 0 2 0.05929083151996 l mu 0 3 0.33968966196728 l mu 0 4 0.75768087222604 l mu 1 0 -1.88190948164531 l mu 1 1 -0.05267739098098 l mu 1 2 0.15060989626079 l mu 1 3 0.46417619775404 l mu 1 4 0.90687990831257 l mu 2 0 -0.23855154207480 l mu 2 1 0.10439252709968 l mu 2 2 0.34455806819482 l mu 2 3 0.71561527588148 l mu 2 4 1.20753657760466 l mu 3 0 -1.85267608777792 l mu 3 1 0.18714603446932 l mu 3 2 0.43019393665390 l mu 3 3 0.77453561090413 l mu 3 4 1.23019742604591 l mu 4 0 0.29636899414257 l mu 4 1 0.61331975732380 l mu 4 2 1.02768763604612 l mu 4 3 1.53722062344610 l mu 4 4 2.14217200631582 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5