*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name No11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 102 max.ocupied.N 7 total.electron 102.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 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 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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=-34437.4819332134357 (Hartree) NormRD=828288.9066368002677 SCF= 2 Eeigen=-27408.7896042648281 (Hartree) NormRD=809972.7798057908658 SCF= 3 Eeigen=-23944.2641678517975 (Hartree) NormRD=689465.3121169542428 SCF= 4 Eeigen=-23594.7891639017398 (Hartree) NormRD=324275.9733943818137 SCF= 5 Eeigen=-23226.5260438121841 (Hartree) NormRD=152516.7824234269501 SCF= 6 Eeigen=-23019.8861255032461 (Hartree) NormRD=72114.8496773675142 SCF= 7 Eeigen=-22898.8835216574989 (Hartree) NormRD=34229.1588577936054 SCF= 8 Eeigen=-22844.2568482519710 (Hartree) NormRD=16303.3533155229652 SCF= 9 Eeigen=-22831.1815592903768 (Hartree) NormRD=7790.1505399605394 SCF= 10 Eeigen=-22837.4412264189450 (Hartree) NormRD=3733.6138202889401 SCF= 11 Eeigen=-22847.9966366834487 (Hartree) NormRD=1794.5459358811431 SCF= 12 Eeigen=-22856.0705143384766 (Hartree) NormRD=864.7445191108567 SCF= 13 Eeigen=-22860.7052493541960 (Hartree) NormRD=417.5936021490867 SCF= 14 Eeigen=-22863.0059978377867 (Hartree) NormRD=202.0098824083627 SCF= 15 Eeigen=-22864.0532845172129 (Hartree) NormRD= 97.8572864253128 SCF= 16 Eeigen=-22864.4986936873865 (Hartree) NormRD= 47.4583720438914 SCF= 17 Eeigen=-22864.6723771164616 (Hartree) NormRD= 23.0369260602779 SCF= 18 Eeigen=-22864.7336623304072 (Hartree) NormRD= 11.1909197268266 SCF= 19 Eeigen=-22864.7508341333996 (Hartree) NormRD= 5.4398283285417 SCF= 20 Eeigen=-22864.7532658600139 (Hartree) NormRD= 2.6457208465388 SCF= 21 Eeigen=-22864.7517999932279 (Hartree) NormRD= 1.2873641869726 SCF= 22 Eeigen=-22864.7510817949260 (Hartree) NormRD= 0.6266274309410 SCF= 23 Eeigen=-22864.7506285925338 (Hartree) NormRD= 0.3051112128521 SCF= 24 Eeigen=-22864.7507063068479 (Hartree) NormRD= 0.1486006490277 SCF= 25 Eeigen=-22864.7511352465735 (Hartree) NormRD= 0.0723897081333 SCF= 26 Eeigen=-22864.7516928221194 (Hartree) NormRD= 0.0352702686727 SCF= 27 Eeigen=-22864.7522586314226 (Hartree) NormRD= 0.0171870365832 SCF= 28 Eeigen=-22864.7528109714440 (Hartree) NormRD= 0.0083760720772 SCF= 29 Eeigen=-22864.7532422410404 (Hartree) NormRD= 0.0040823908847 SCF= 30 Eeigen=-22864.7535925029479 (Hartree) NormRD= 0.0019898188759 SCF= 31 Eeigen=-22864.7538689163594 (Hartree) NormRD= 0.0009699030816 SCF= 32 Eeigen=-22864.7540835774635 (Hartree) NormRD= 0.0004727714265 SCF= 33 Eeigen=-22864.7542487162209 (Hartree) NormRD= 0.0002304493683 SCF= 34 Eeigen=-22864.7543751460144 (Hartree) NormRD= 0.0001123299350 SCF= 35 Eeigen=-22864.7544717754972 (Hartree) NormRD= 0.0000547527928 SCF= 36 Eeigen=-22864.7545456519947 (Hartree) NormRD= 0.0000266872418 SCF= 37 Eeigen=-22864.7546022152965 (Hartree) NormRD= 0.0000130072135 SCF= 38 Eeigen=-22864.7546456070886 (Hartree) NormRD= 0.0000063393551 SCF= 39 Eeigen=-22864.7546789613298 (Hartree) NormRD= 0.0000030894684 SCF= 40 Eeigen=-22864.7547046441759 (Hartree) NormRD= 0.0000015055609 SCF= 41 Eeigen=-22864.7547244450434 (Hartree) NormRD= 0.0000007336472 SCF= 42 Eeigen=-22864.7547397226590 (Hartree) NormRD= 0.0000003574781 SCF= 43 Eeigen=-22864.7547515123915 (Hartree) NormRD= 0.0000001741742 SCF= 44 Eeigen=-22864.7547606078188 (Hartree) NormRD= 0.0000000848574 SCF= 45 Eeigen=-22864.7547676193681 (Hartree) NormRD= 0.0000000413397 SCF= 46 Eeigen=-22864.7547730177976 (Hartree) NormRD= 0.0000000201380 SCF= 47 Eeigen=-22864.7547771683930 (Hartree) NormRD= 0.0000000098092 SCF= 48 Eeigen=-22864.7547803543057 (Hartree) NormRD= 0.0000000047778 SCF= 49 Eeigen=-22864.7547827948219 (Hartree) NormRD= 0.0000000023269 SCF= 50 Eeigen=-22864.7547846609305 (Hartree) NormRD= 0.0000000011332 SCF= 51 Eeigen=-22864.7547860843224 (Hartree) NormRD= 0.0000000005519 SCF= 52 Eeigen=-22864.7547871683018 (Hartree) NormRD= 0.0000000002687 SCF= 53 Eeigen=-22864.7547876226854 (Hartree) NormRD= 0.0000000001866 SCF= 54 Eeigen=-22864.7547877284123 (Hartree) NormRD= 0.0000000001702 SCF= 55 Eeigen=-22864.7547877474208 (Hartree) NormRD= 0.0000000001674 SCF= 56 Eeigen=-22864.7547877502693 (Hartree) NormRD= 0.0000000001669 SCF= 57 Eeigen=-22864.7547877529250 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-22864.7547877548423 (Hartree) NormRD= 0.0000000001662 SCF= 59 Eeigen=-22864.7547877574762 (Hartree) NormRD= 0.0000000001659 SCF= 60 Eeigen=-22864.7547877595753 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-22864.7547877620054 (Hartree) NormRD= 0.0000000001652 SCF= 62 Eeigen=-22864.7547877642864 (Hartree) NormRD= 0.0000000001649 SCF= 63 Eeigen=-22864.7547877662146 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-22864.7547877688085 (Hartree) NormRD= 0.0000000001642 SCF= 65 Eeigen=-22864.7547877710567 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5333.7827891965626 n= 2 l= 0 -1040.3815889867797 n= 2 l= 1 -854.0812861449699 n= 3 l= 0 -271.4424968050503 n= 3 l= 1 -220.3189185890631 n= 3 l= 2 -176.5395568403111 n= 4 l= 0 -72.8557541770580 n= 4 l= 1 -55.9710648769144 n= 4 l= 2 -39.3795755614071 n= 4 l= 3 -22.7158335141978 n= 5 l= 0 -16.7121527473807 n= 5 l= 1 -11.1608601342626 n= 5 l= 2 -5.4265196825394 n= 5 l= 3 -0.2262061078833 n= 6 l= 0 -2.2293961787202 n= 6 l= 1 -0.9668432037698 n= 7 l= 0 -0.1537591711813 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22864.7547877710567 Ekin = 43398.5001485043977 EHart = 13436.5028941586388 Exc = -554.1331580384690 Eec = -92400.1653244506015 Etot = Ekin + EHart + Exc + Eec Etot = -36119.2954398260335 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.22855089421129 l mu 0 1 -0.16228512554234 l mu 0 2 0.05420476642776 l mu 0 3 0.29894633885762 l mu 0 4 0.65451140748734 l mu 1 0 -0.96549809031907 l mu 1 1 -0.02715567865140 l mu 1 2 0.15032926024436 l mu 1 3 0.43216892627393 l mu 1 4 0.82119692912265 l mu 2 0 -0.01844974799355 l mu 2 1 0.11347732332691 l mu 2 2 0.33639122898596 l mu 2 3 0.66369189653847 l mu 2 4 1.09053122250738 l mu 3 0 -0.21804090451371 l mu 3 1 0.13877925313569 l mu 3 2 0.34496686303524 l mu 3 3 0.64073785192378 l mu 3 4 1.02591160582002 l mu 4 0 0.22928892116139 l mu 4 1 0.48808051785884 l mu 4 2 0.82984803502184 l mu 4 3 1.24969940758923 l mu 4 4 1.74613470052471 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5