*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pb11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 82 max.ocupied.N 6 total.electron 82.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 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 1.50000 local.origin.ratio 2.50000 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=-16993.6239495108130 (Hartree) NormRD=269782.7996768342564 SCF= 2 Eeigen=-14354.8557091021630 (Hartree) NormRD=282685.8870364400209 SCF= 3 Eeigen=-13896.5029300347560 (Hartree) NormRD=260918.0816182926646 SCF= 4 Eeigen=-13903.2767268527059 (Hartree) NormRD=253933.6761791378085 SCF= 5 Eeigen=-14258.9139369141376 (Hartree) NormRD=119503.8635270744271 SCF= 6 Eeigen=-13718.7079423056530 (Hartree) NormRD=53515.4157238709086 SCF= 7 Eeigen=-13305.0260678227896 (Hartree) NormRD=25574.6434744108337 SCF= 8 Eeigen=-13061.6066216786985 (Hartree) NormRD=12079.2009270936269 SCF= 9 Eeigen=-12943.4605567840736 (Hartree) NormRD=5713.2592699169800 SCF= 10 Eeigen=-12893.1136790703422 (Hartree) NormRD=2707.5318696328545 SCF= 11 Eeigen=-12875.2139735937799 (Hartree) NormRD=1286.1717552184682 SCF= 12 Eeigen=-12870.7653261470477 (Hartree) NormRD=612.6281383654959 SCF= 13 Eeigen=-12870.9393707594409 (Hartree) NormRD=292.6283238082646 SCF= 14 Eeigen=-12872.2359792550724 (Hartree) NormRD=140.1618669130434 SCF= 15 Eeigen=-12873.5122039716189 (Hartree) NormRD= 67.3053560326451 SCF= 16 Eeigen=-12874.4997874881246 (Hartree) NormRD= 32.3962438168972 SCF= 17 Eeigen=-12875.2002994504692 (Hartree) NormRD= 15.6248658688372 SCF= 18 Eeigen=-12875.6743851423562 (Hartree) NormRD= 7.5493496706147 SCF= 19 Eeigen=-12875.9844776444861 (Hartree) NormRD= 3.6535884806280 SCF= 20 Eeigen=-12876.1807829132758 (Hartree) NormRD= 1.7703352278206 SCF= 21 Eeigen=-12876.3020904320820 (Hartree) NormRD= 0.8587862234808 SCF= 22 Eeigen=-12876.3757257594771 (Hartree) NormRD= 0.4169852093557 SCF= 23 Eeigen=-12876.4182240010014 (Hartree) NormRD= 0.2026300865013 SCF= 24 Eeigen=-12876.4417765535236 (Hartree) NormRD= 0.0985320641636 SCF= 25 Eeigen=-12876.4540609579035 (Hartree) NormRD= 0.0479394988750 SCF= 26 Eeigen=-12876.4601319795693 (Hartree) NormRD= 0.0233350760239 SCF= 27 Eeigen=-12876.4620540686028 (Hartree) NormRD= 0.0113628054937 SCF= 28 Eeigen=-12876.4622730542396 (Hartree) NormRD= 0.0055347055192 SCF= 29 Eeigen=-12876.4616481965841 (Hartree) NormRD= 0.0026965580226 SCF= 30 Eeigen=-12876.4606938740963 (Hartree) NormRD= 0.0013140409735 SCF= 31 Eeigen=-12876.4596698071091 (Hartree) NormRD= 0.0006404322868 SCF= 32 Eeigen=-12876.4587410815293 (Hartree) NormRD= 0.0003121669844 SCF= 33 Eeigen=-12876.4579540244540 (Hartree) NormRD= 0.0001521727309 SCF= 34 Eeigen=-12876.4573159218562 (Hartree) NormRD= 0.0000741842481 SCF= 35 Eeigen=-12876.4568144055302 (Hartree) NormRD= 0.0000361661539 SCF= 36 Eeigen=-12876.4564291978841 (Hartree) NormRD= 0.0000176319796 SCF= 37 Eeigen=-12876.4561385322195 (Hartree) NormRD= 0.0000085961038 SCF= 38 Eeigen=-12876.4559222959451 (Hartree) NormRD= 0.0000041908192 SCF= 39 Eeigen=-12876.4557632974902 (Hartree) NormRD= 0.0000020430958 SCF= 40 Eeigen=-12876.4556475309037 (Hartree) NormRD= 0.0000009960193 SCF= 41 Eeigen=-12876.4555639530172 (Hartree) NormRD= 0.0000004855493 SCF= 42 Eeigen=-12876.4555040614123 (Hartree) NormRD= 0.0000002366919 SCF= 43 Eeigen=-12876.4554614281678 (Hartree) NormRD= 0.0000001153762 SCF= 44 Eeigen=-12876.4554312633172 (Hartree) NormRD= 0.0000000562381 SCF= 45 Eeigen=-12876.4554100396890 (Hartree) NormRD= 0.0000000274111 SCF= 46 Eeigen=-12876.4553951854468 (Hartree) NormRD= 0.0000000133599 SCF= 47 Eeigen=-12876.4553848412943 (Hartree) NormRD= 0.0000000065112 SCF= 48 Eeigen=-12876.4553776728499 (Hartree) NormRD= 0.0000000031732 SCF= 49 Eeigen=-12876.4553727291004 (Hartree) NormRD= 0.0000000015464 SCF= 50 Eeigen=-12876.4553693359958 (Hartree) NormRD= 0.0000000007535 SCF= 51 Eeigen=-12876.4553670185323 (Hartree) NormRD= 0.0000000003672 SCF= 52 Eeigen=-12876.4553658319983 (Hartree) NormRD= 0.0000000002191 SCF= 53 Eeigen=-12876.4553655025957 (Hartree) NormRD= 0.0000000001840 SCF= 54 Eeigen=-12876.4553654370702 (Hartree) NormRD= 0.0000000001773 SCF= 55 Eeigen=-12876.4553654251667 (Hartree) NormRD= 0.0000000001761 SCF= 56 Eeigen=-12876.4553654217434 (Hartree) NormRD= 0.0000000001758 SCF= 57 Eeigen=-12876.4553654181163 (Hartree) NormRD= 0.0000000001754 SCF= 58 Eeigen=-12876.4553654145766 (Hartree) NormRD= 0.0000000001751 SCF= 59 Eeigen=-12876.4553654111332 (Hartree) NormRD= 0.0000000001747 SCF= 60 Eeigen=-12876.4553654076281 (Hartree) NormRD= 0.0000000001744 SCF= 61 Eeigen=-12876.4553654040919 (Hartree) NormRD= 0.0000000001740 SCF= 62 Eeigen=-12876.4553654005595 (Hartree) NormRD= 0.0000000001737 SCF= 63 Eeigen=-12876.4553653970852 (Hartree) NormRD= 0.0000000001733 SCF= 64 Eeigen=-12876.4553653935964 (Hartree) NormRD= 0.0000000001730 SCF= 65 Eeigen=-12876.4553653901166 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3204.6804971631100 n= 2 l= 0 -574.0148802459746 n= 2 l= 1 -496.4966457228597 n= 3 l= 0 -137.7977619099427 n= 3 l= 1 -115.5142891638830 n= 3 l= 2 -91.2252312916531 n= 4 l= 0 -31.1123320623876 n= 4 l= 1 -23.7670488799621 n= 4 l= 2 -14.7988806252439 n= 4 l= 3 -4.8434050710943 n= 5 l= 0 -5.2305096521268 n= 5 l= 1 -3.1715165731401 n= 5 l= 2 -0.7876685499520 n= 6 l= 0 -0.4433334420051 n= 6 l= 1 -0.1371293680698 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12876.4553653901166 Ekin = 23491.1809318400228 EHart = 8059.5314143383184 Exc = -376.2924003224203 Eec = -51987.0888363459089 Etot = Ekin + EHart + Exc + Eec Etot = -20812.6688904899893 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.44197876451596 l mu 0 1 -0.00144962225364 l mu 0 2 0.20127918701597 l mu 0 3 0.51661798281239 l mu 0 4 0.93184833742739 l mu 1 0 -3.16794788425331 l mu 1 1 -0.14173042844436 l mu 1 2 0.06801442471594 l mu 1 3 0.29938936093817 l mu 1 4 0.64124696355143 l mu 2 0 -0.78409698756960 l mu 2 1 0.05874828327656 l mu 2 2 0.22650931578544 l mu 2 3 0.50338303973374 l mu 2 4 0.88366148923102 l mu 3 0 0.14681573835522 l mu 3 1 0.34130655427580 l mu 3 2 0.60031071029778 l mu 3 3 0.92504135100985 l mu 3 4 1.33090239679371 l mu 4 0 0.23773815054491 l mu 4 1 0.49900099409180 l mu 4 2 0.84106204214974 l mu 4 3 1.26237789120574 l mu 4 4 1.76349917161882 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5