*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Os11.0 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 2.565 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 11.00000 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=-13535.8635235329839 (Hartree) NormRD=193350.6835445251490 SCF= 2 Eeigen=-11659.6631022470447 (Hartree) NormRD=190296.7655772708531 SCF= 3 Eeigen=-11522.6166655941815 (Hartree) NormRD=159174.3644583674613 SCF= 4 Eeigen=-11213.7826213550143 (Hartree) NormRD=54807.2440198161275 SCF= 5 Eeigen=-10784.2037753756504 (Hartree) NormRD=18107.2138137087422 SCF= 6 Eeigen=-10634.4818897896985 (Hartree) NormRD=6084.4952627834755 SCF= 7 Eeigen=-10584.9343939431583 (Hartree) NormRD=2064.4383323942757 SCF= 8 Eeigen=-10576.3969391568717 (Hartree) NormRD=707.3005461226420 SCF= 9 Eeigen=-10578.2033639428009 (Hartree) NormRD=244.5790951542383 SCF= 10 Eeigen=-10580.8884830006991 (Hartree) NormRD= 85.2256332737821 SCF= 11 Eeigen=-10582.4939290752263 (Hartree) NormRD= 29.8764341294650 SCF= 12 Eeigen=-10583.1462313259635 (Hartree) NormRD= 10.5217219423834 SCF= 13 Eeigen=-10583.3133174919330 (Hartree) NormRD= 3.7186776221528 SCF= 14 Eeigen=-10583.2893230990048 (Hartree) NormRD= 1.3178454752529 SCF= 15 Eeigen=-10583.2110311613906 (Hartree) NormRD= 0.4681030806694 SCF= 16 Eeigen=-10583.1318382422578 (Hartree) NormRD= 0.1664748960521 SCF= 17 Eeigen=-10583.0684106693079 (Hartree) NormRD= 0.0592701072291 SCF= 18 Eeigen=-10583.0217911862510 (Hartree) NormRD= 0.0211187504424 SCF= 19 Eeigen=-10582.9897278883855 (Hartree) NormRD= 0.0075291135010 SCF= 20 Eeigen=-10582.9684642557077 (Hartree) NormRD= 0.0026852507078 SCF= 21 Eeigen=-10582.9547275435580 (Hartree) NormRD= 0.0009579286490 SCF= 22 Eeigen=-10582.9460202480550 (Hartree) NormRD= 0.0003417792824 SCF= 23 Eeigen=-10582.9405804143153 (Hartree) NormRD= 0.0001219525587 SCF= 24 Eeigen=-10582.9372204766260 (Hartree) NormRD= 0.0000435156764 SCF= 25 Eeigen=-10582.9351642743750 (Hartree) NormRD= 0.0000155272221 SCF= 26 Eeigen=-10582.9339155169200 (Hartree) NormRD= 0.0000055401747 SCF= 27 Eeigen=-10582.9331620242010 (Hartree) NormRD= 0.0000019766371 SCF= 28 Eeigen=-10582.9327099042093 (Hartree) NormRD= 0.0000007051785 SCF= 29 Eeigen=-10582.9324399476191 (Hartree) NormRD= 0.0000002515572 SCF= 30 Eeigen=-10582.9322794672535 (Hartree) NormRD= 0.0000000897301 SCF= 31 Eeigen=-10582.9321844497499 (Hartree) NormRD= 0.0000000320039 SCF= 32 Eeigen=-10582.9321284015987 (Hartree) NormRD= 0.0000000114138 SCF= 33 Eeigen=-10582.9320954571449 (Hartree) NormRD= 0.0000000040703 SCF= 34 Eeigen=-10582.9320761587151 (Hartree) NormRD= 0.0000000014514 SCF= 35 Eeigen=-10582.9320648919820 (Hartree) NormRD= 0.0000000005175 SCF= 36 Eeigen=-10582.9320583361823 (Hartree) NormRD= 0.0000000001845 SCF= 37 Eeigen=-10582.9320563689671 (Hartree) NormRD= 0.0000000001156 SCF= 38 Eeigen=-10582.9320560852630 (Hartree) NormRD= 0.0000000001069 SCF= 39 Eeigen=-10582.9320560538617 (Hartree) NormRD= 0.0000000001059 SCF= 40 Eeigen=-10582.9320560467422 (Hartree) NormRD= 0.0000000001057 SCF= 41 Eeigen=-10582.9320560396081 (Hartree) NormRD= 0.0000000001055 SCF= 42 Eeigen=-10582.9320560325377 (Hartree) NormRD= 0.0000000001053 SCF= 43 Eeigen=-10582.9320560255383 (Hartree) NormRD= 0.0000000001051 SCF= 44 Eeigen=-10582.9320560184569 (Hartree) NormRD= 0.0000000001048 SCF= 45 Eeigen=-10582.9320560113574 (Hartree) NormRD= 0.0000000001046 SCF= 46 Eeigen=-10582.9320560043361 (Hartree) NormRD= 0.0000000001044 SCF= 47 Eeigen=-10582.9320559972639 (Hartree) NormRD= 0.0000000001042 SCF= 48 Eeigen=-10582.9320559902553 (Hartree) NormRD= 0.0000000001040 SCF= 49 Eeigen=-10582.9320559832431 (Hartree) NormRD= 0.0000000001038 SCF= 50 Eeigen=-10582.9320559762145 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2693.4073683913830 n= 2 l= 0 -469.6833177680360 n= 2 l= 1 -411.4430376249452 n= 3 l= 0 -109.2849082860589 n= 3 l= 1 -92.1687135411032 n= 3 l= 2 -71.9653757634716 n= 4 l= 0 -22.9973861495946 n= 4 l= 1 -17.3579750615303 n= 4 l= 2 -10.0457105342040 n= 4 l= 3 -1.8829569963578 n= 5 l= 0 -3.3367920499897 n= 5 l= 1 -1.8858898351963 n= 5 l= 2 -0.2405188972657 n= 6 l= 0 -0.2317200000400 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10582.9320559762145 Ekin = 19086.5028974453089 EHart = 6737.4767326217725 Exc = -329.2572779310727 Eec = -42707.3065827907340 Etot = Ekin + EHart + Exc + Eec Etot = -17212.5842306547238 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -3.33545404228406 l mu 0 1 -0.24603242628114 l mu 0 2 0.04020248208153 l mu 0 3 0.26091579147162 l mu 0 4 0.59650985644332 l mu 1 0 -1.88237338963724 l mu 1 1 -0.05460973523718 l mu 1 2 0.11518418531527 l mu 1 3 0.36550909896741 l mu 1 4 0.72295778228378 l mu 2 0 -0.23894774242886 l mu 2 1 0.08627854280875 l mu 2 2 0.27734732047452 l mu 2 3 0.57718060366532 l mu 2 4 0.97667404816653 l mu 3 0 -1.85252593712484 l mu 3 1 0.15894810070848 l mu 3 2 0.35965172201118 l mu 3 3 0.64310506969609 l mu 3 4 1.01456646863834 l mu 4 0 0.24857862798370 l mu 4 1 0.51020792447323 l mu 4 2 0.85329984464443 l mu 4 3 1.27613784143164 l mu 4 4 1.77786245042033 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5