*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name In5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 49 max.ocupied.N 5 total.electron 49.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.30000 local.origin.ratio 3.20000 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 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4970.5012636373094 (Hartree) NormRD=25570.7557652507894 SCF= 2 Eeigen=-4121.5767854350534 (Hartree) NormRD=24375.0781580619041 SCF= 3 Eeigen=-4018.2770893897255 (Hartree) NormRD=24394.7811581974020 SCF= 4 Eeigen=-4012.5782902459732 (Hartree) NormRD=23817.3418860507190 SCF= 5 Eeigen=-4046.7709414788847 (Hartree) NormRD=8081.6342423192573 SCF= 6 Eeigen=-3712.1133650488391 (Hartree) NormRD=2480.0481787095928 SCF= 7 Eeigen=-3618.2496310727283 (Hartree) NormRD=845.5692181300305 SCF= 8 Eeigen=-3583.0692654768418 (Hartree) NormRD=289.0536064627887 SCF= 9 Eeigen=-3569.2889416935327 (Hartree) NormRD= 99.2571601648537 SCF= 10 Eeigen=-3562.3581804481637 (Hartree) NormRD= 34.2933654406259 SCF= 11 Eeigen=-3558.1657516496448 (Hartree) NormRD= 11.9167761314338 SCF= 12 Eeigen=-3555.5397590441207 (Hartree) NormRD= 4.1602431882695 SCF= 13 Eeigen=-3553.9113433136636 (Hartree) NormRD= 1.4575525193531 SCF= 14 Eeigen=-3552.9156090810184 (Hartree) NormRD= 0.5120013994897 SCF= 15 Eeigen=-3552.3133154144784 (Hartree) NormRD= 0.1802410280561 SCF= 16 Eeigen=-3551.9516906025633 (Hartree) NormRD= 0.0635844598499 SCF= 17 Eeigen=-3551.7362958546901 (Hartree) NormRD= 0.0224556800752 SCF= 18 Eeigen=-3551.6076948065274 (Hartree) NormRD= 0.0079397309862 SCF= 19 Eeigen=-3551.5315862005014 (Hartree) NormRD= 0.0028101224766 SCF= 20 Eeigen=-3551.4865562559121 (Hartree) NormRD= 0.0009954418607 SCF= 21 Eeigen=-3551.4601659612831 (Hartree) NormRD= 0.0003528837431 SCF= 22 Eeigen=-3551.4444509744167 (Hartree) NormRD= 0.0001251756775 SCF= 23 Eeigen=-3551.4351711522777 (Hartree) NormRD= 0.0000444263721 SCF= 24 Eeigen=-3551.4296948179240 (Hartree) NormRD= 0.0000157746481 SCF= 25 Eeigen=-3551.4264634856495 (Hartree) NormRD= 0.0000056033291 SCF= 26 Eeigen=-3551.4245569039927 (Hartree) NormRD= 0.0000019910111 SCF= 27 Eeigen=-3551.4234319611114 (Hartree) NormRD= 0.0000007076509 SCF= 28 Eeigen=-3551.4227681938119 (Hartree) NormRD= 0.0000002515719 SCF= 29 Eeigen=-3551.4223765297616 (Hartree) NormRD= 0.0000000894509 SCF= 30 Eeigen=-3551.4221454181679 (Hartree) NormRD= 0.0000000318106 SCF= 31 Eeigen=-3551.4220090434214 (Hartree) NormRD= 0.0000000113138 SCF= 32 Eeigen=-3551.4219285717895 (Hartree) NormRD= 0.0000000040243 SCF= 33 Eeigen=-3551.4218810887214 (Hartree) NormRD= 0.0000000014315 SCF= 34 Eeigen=-3551.4218530722978 (Hartree) NormRD= 0.0000000005092 SCF= 35 Eeigen=-3551.4218365430702 (Hartree) NormRD= 0.0000000001812 SCF= 36 Eeigen=-3551.4218315774424 (Hartree) NormRD= 0.0000000001144 SCF= 37 Eeigen=-3551.4218308657692 (Hartree) NormRD= 0.0000000001060 SCF= 38 Eeigen=-3551.4218307874694 (Hartree) NormRD= 0.0000000001051 SCF= 39 Eeigen=-3551.4218307689812 (Hartree) NormRD= 0.0000000001049 SCF= 40 Eeigen=-3551.4218307505394 (Hartree) NormRD= 0.0000000001047 SCF= 41 Eeigen=-3551.4218307321012 (Hartree) NormRD= 0.0000000001045 SCF= 42 Eeigen=-3551.4218307136834 (Hartree) NormRD= 0.0000000001042 SCF= 43 Eeigen=-3551.4218306952775 (Hartree) NormRD= 0.0000000001040 SCF= 44 Eeigen=-3551.4218306769021 (Hartree) NormRD= 0.0000000001038 SCF= 45 Eeigen=-3551.4218306585367 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1017.2939695575276 n= 2 l= 0 -152.3490581374035 n= 2 l= 1 -136.9578375110816 n= 3 l= 0 -28.8119229812192 n= 3 l= 1 -23.8002789106837 n= 3 l= 2 -15.8049460012444 n= 4 l= 0 -4.2940399920597 n= 4 l= 1 -2.7961505946496 n= 4 l= 2 -0.6077940571206 n= 5 l= 0 -0.2389193314838 n= 5 l= 1 0.0069920229901 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3551.4218306585367 Ekin = 6132.1784164678820 EHart = 2376.5843794486150 Exc = -154.6432638477336 Eec = -14231.6978727009991 Etot = Ekin + EHart + Exc + Eec Etot = -5877.5783406322362 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.23800302546504 l mu 0 1 0.50806541123769 l mu 0 2 1.62925595107247 l mu 0 3 3.02208472396244 l mu 0 4 4.57774960407867 l mu 1 0 -2.79232312414291 l mu 1 1 0.00553784275017 l mu 1 2 0.74457424386848 l mu 1 3 1.95560306651326 l mu 1 4 3.58909926280373 l mu 2 0 -0.60378336553868 l mu 2 1 0.36203352825586 l mu 2 2 1.23572843660342 l mu 2 3 2.54422143171916 l mu 2 4 4.26011536537961 l mu 3 0 0.58414333147857 l mu 3 1 1.27519040570110 l mu 3 2 2.16690249697923 l mu 3 3 3.45514139992057 l mu 3 4 5.18230769037740 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5