*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name No10.0 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 2.485 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 10.00000 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=-34437.4401247665664 (Hartree) NormRD=828378.0748723162105 SCF= 2 Eeigen=-27408.6900600630142 (Hartree) NormRD=809888.2260795042384 SCF= 3 Eeigen=-23944.2002195995374 (Hartree) NormRD=690131.2388463381212 SCF= 4 Eeigen=-23594.8357214842545 (Hartree) NormRD=324588.4920383756980 SCF= 5 Eeigen=-23226.5728265095786 (Hartree) NormRD=152662.7736153414589 SCF= 6 Eeigen=-23019.8915970709349 (Hartree) NormRD=72183.5418094239722 SCF= 7 Eeigen=-22898.8359584554273 (Hartree) NormRD=34261.5549063154685 SCF= 8 Eeigen=-22844.1677530807792 (Hartree) NormRD=16318.7064735735130 SCF= 9 Eeigen=-22831.0680743918783 (Hartree) NormRD=7797.4764432896982 SCF= 10 Eeigen=-22837.3221770080236 (Hartree) NormRD=3737.1123302759588 SCF= 11 Eeigen=-22847.8816300213912 (Hartree) NormRD=1796.2145398970649 SCF= 12 Eeigen=-22855.9620600828493 (Hartree) NormRD=865.5529818539915 SCF= 13 Eeigen=-22860.5994597717763 (Hartree) NormRD=417.9821328111472 SCF= 14 Eeigen=-22862.8943292744043 (Hartree) NormRD=202.1992389484722 SCF= 15 Eeigen=-22863.9278433881154 (Hartree) NormRD= 97.9490030288719 SCF= 16 Eeigen=-22864.3491687358910 (Hartree) NormRD= 47.5032344770416 SCF= 17 Eeigen=-22864.4949333342447 (Hartree) NormRD= 23.0588905217955 SCF= 18 Eeigen=-22864.5269209757207 (Hartree) NormRD= 11.2017721015532 SCF= 19 Eeigen=-22864.5171197512573 (Hartree) NormRD= 5.4451439243004 SCF= 20 Eeigen=-22864.4962434338740 (Hartree) NormRD= 2.6482765458787 SCF= 21 Eeigen=-22864.4748737399968 (Hartree) NormRD= 1.2885862080273 SCF= 22 Eeigen=-22864.4580236808906 (Hartree) NormRD= 0.6272487413289 SCF= 23 Eeigen=-22864.4461143154331 (Hartree) NormRD= 0.3054142991593 SCF= 24 Eeigen=-22864.4375037291466 (Hartree) NormRD= 0.1487483275889 SCF= 25 Eeigen=-22864.4314820808795 (Hartree) NormRD= 0.0724615788592 SCF= 26 Eeigen=-22864.4273288035656 (Hartree) NormRD= 0.0353052109208 SCF= 27 Eeigen=-22864.4244869904178 (Hartree) NormRD= 0.0172040122654 SCF= 28 Eeigen=-22864.4225507753508 (Hartree) NormRD= 0.0083843060080 SCF= 29 Eeigen=-22864.4212356568933 (Hartree) NormRD= 0.0040863841945 SCF= 30 Eeigen=-22864.4203447032669 (Hartree) NormRD= 0.0019917541572 SCF= 31 Eeigen=-22864.4197429375381 (Hartree) NormRD= 0.0009708402757 SCF= 32 Eeigen=-22864.4193389337524 (Hartree) NormRD= 0.0004732250945 SCF= 33 Eeigen=-22864.4190684769965 (Hartree) NormRD= 0.0002306688526 SCF= 34 Eeigen=-22864.4188889732177 (Hartree) NormRD= 0.0001124360709 SCF= 35 Eeigen=-22864.4187710481165 (Hartree) NormRD= 0.0000548040935 SCF= 36 Eeigen=-22864.4186946266454 (Hartree) NormRD= 0.0000267120276 SCF= 37 Eeigen=-22864.4186459944867 (Hartree) NormRD= 0.0000130191829 SCF= 38 Eeigen=-22864.4186158059347 (Hartree) NormRD= 0.0000063451334 SCF= 39 Eeigen=-22864.4185977152811 (Hartree) NormRD= 0.0000030922565 SCF= 40 Eeigen=-22864.4185874399409 (Hartree) NormRD= 0.0000015069058 SCF= 41 Eeigen=-22864.4185821106767 (Hartree) NormRD= 0.0000007342955 SCF= 42 Eeigen=-22864.4185798268554 (Hartree) NormRD= 0.0000003577845 SCF= 43 Eeigen=-22864.4186202473284 (Hartree) NormRD= 0.0000001743463 SCF= 44 Eeigen=-22864.4186212741988 (Hartree) NormRD= 0.0000000849386 SCF= 45 Eeigen=-22864.4186235207126 (Hartree) NormRD= 0.0000000413785 SCF= 46 Eeigen=-22864.4186255743225 (Hartree) NormRD= 0.0000000201566 SCF= 47 Eeigen=-22864.4186273609048 (Hartree) NormRD= 0.0000000098182 SCF= 48 Eeigen=-22864.4186288624878 (Hartree) NormRD= 0.0000000047821 SCF= 49 Eeigen=-22864.4186300978181 (Hartree) NormRD= 0.0000000023290 SCF= 50 Eeigen=-22864.4186310993391 (Hartree) NormRD= 0.0000000011342 SCF= 51 Eeigen=-22864.4186319029213 (Hartree) NormRD= 0.0000000005523 SCF= 52 Eeigen=-22864.4186325415139 (Hartree) NormRD= 0.0000000002690 SCF= 53 Eeigen=-22864.4186328199576 (Hartree) NormRD= 0.0000000001867 SCF= 54 Eeigen=-22864.4186328860451 (Hartree) NormRD= 0.0000000001703 SCF= 55 Eeigen=-22864.4186328979231 (Hartree) NormRD= 0.0000000001674 SCF= 56 Eeigen=-22864.4186328999676 (Hartree) NormRD= 0.0000000001670 SCF= 57 Eeigen=-22864.4186329013573 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-22864.4186329027470 (Hartree) NormRD= 0.0000000001663 SCF= 59 Eeigen=-22864.4186329042168 (Hartree) NormRD= 0.0000000001659 SCF= 60 Eeigen=-22864.4186329057629 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-22864.4186329070872 (Hartree) NormRD= 0.0000000001653 SCF= 62 Eeigen=-22864.4186329085169 (Hartree) NormRD= 0.0000000001649 SCF= 63 Eeigen=-22864.4186329098629 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-22864.4186329112672 (Hartree) NormRD= 0.0000000001643 SCF= 65 Eeigen=-22864.4186329126860 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5333.7626709685956 n= 2 l= 0 -1040.3726448643069 n= 2 l= 1 -854.0749576745779 n= 3 l= 0 -271.4388092129241 n= 3 l= 1 -220.3137439885711 n= 3 l= 2 -176.5372049949576 n= 4 l= 0 -72.8533964020157 n= 4 l= 1 -55.9676944710928 n= 4 l= 2 -39.3766617369042 n= 4 l= 3 -22.7141618814546 n= 5 l= 0 -16.7099804237397 n= 5 l= 1 -11.1582401855576 n= 5 l= 2 -5.4239718797284 n= 5 l= 3 -0.2239206272894 n= 6 l= 0 -2.2270716989319 n= 6 l= 1 -0.9644404298058 n= 7 l= 0 -0.1517420178547 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22864.4186329126860 Ekin = 43398.6641475486758 EHart = 13436.6120511335721 Exc = -554.1322728296942 Eec = -92400.2127427136293 Etot = Ekin + EHart + Exc + Eec Etot = -36119.0688168610723 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.22623283019927 l mu 0 1 -0.16033422172878 l mu 0 2 0.08236168672251 l mu 0 3 0.39163007424229 l mu 0 4 0.83339249672571 l mu 1 0 -0.96310603581037 l mu 1 1 -0.02058913583701 l mu 1 2 0.19993674118690 l mu 1 3 0.55282464763817 l mu 1 4 1.03495484561896 l mu 2 0 -0.01520517876958 l mu 2 1 0.14355367041088 l mu 2 2 0.42141481467858 l mu 2 3 0.82631796403354 l mu 2 4 1.35197044347506 l mu 3 0 -0.21581902302425 l mu 3 1 0.16639033786780 l mu 3 2 0.41919961244459 l mu 3 3 0.78007767169587 l mu 3 4 1.25143821440765 l mu 4 0 0.27526272121956 l mu 4 1 0.59032268669498 l mu 4 2 1.00284113393486 l mu 4 3 1.50759165851344 l mu 4 4 2.10525229335862 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5