*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Te8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 52 max.ocupied.N 5 total.electron 52.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 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 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4617.8095603367528 (Hartree) NormRD=33007.2362842449584 SCF= 2 Eeigen=-4615.4276249141303 (Hartree) NormRD=32974.6385476025316 SCF= 3 Eeigen=-4756.3140535107841 (Hartree) NormRD=11137.0964484242486 SCF= 4 Eeigen=-4615.0870499500661 (Hartree) NormRD=3800.8141479481346 SCF= 5 Eeigen=-4291.7934626049673 (Hartree) NormRD=1144.6427240397015 SCF= 6 Eeigen=-4252.0079265602235 (Hartree) NormRD=457.6499265814703 SCF= 7 Eeigen=-4186.0110484609413 (Hartree) NormRD=157.2679874285760 SCF= 8 Eeigen=-4162.3451112415360 (Hartree) NormRD= 54.5291590324228 SCF= 9 Eeigen=-4152.1005986827267 (Hartree) NormRD= 18.9777095428327 SCF= 10 Eeigen=-4147.2292591012874 (Hartree) NormRD= 6.6206773589415 SCF= 11 Eeigen=-4144.7921209120223 (Hartree) NormRD= 2.3139277782928 SCF= 12 Eeigen=-4143.5273454545222 (Hartree) NormRD= 0.8101493670619 SCF= 13 Eeigen=-4142.8528057421572 (Hartree) NormRD= 0.2840252185868 SCF= 14 Eeigen=-4142.4849524198153 (Hartree) NormRD= 0.0997096243684 SCF= 15 Eeigen=-4142.2815259163808 (Hartree) NormRD= 0.0350493214105 SCF= 16 Eeigen=-4142.1679518287647 (Hartree) NormRD= 0.0123354593936 SCF= 17 Eeigen=-4142.1035978224027 (Hartree) NormRD= 0.0043464598064 SCF= 18 Eeigen=-4142.0668778910922 (Hartree) NormRD= 0.0015331711175 SCF= 19 Eeigen=-4142.0457796769479 (Hartree) NormRD= 0.0005413642904 SCF= 20 Eeigen=-4142.0335815332255 (Hartree) NormRD= 0.0001913379152 SCF= 21 Eeigen=-4142.0264910530723 (Hartree) NormRD= 0.0000676850323 SCF= 22 Eeigen=-4142.0223507697465 (Hartree) NormRD= 0.0000239624847 SCF= 23 Eeigen=-4142.0199240296879 (Hartree) NormRD= 0.0000084895826 SCF= 24 Eeigen=-4142.0184972565867 (Hartree) NormRD= 0.0000030097089 SCF= 25 Eeigen=-4142.0176563271789 (Hartree) NormRD= 0.0000010676179 SCF= 26 Eeigen=-4142.0171597282852 (Hartree) NormRD= 0.0000003789060 SCF= 27 Eeigen=-4142.0168660348736 (Hartree) NormRD= 0.0000001345377 SCF= 28 Eeigen=-4142.0166921528416 (Hartree) NormRD= 0.0000000477890 SCF= 29 Eeigen=-4142.0165891277984 (Hartree) NormRD= 0.0000000169809 SCF= 30 Eeigen=-4142.0165280565498 (Hartree) NormRD= 0.0000000060356 SCF= 31 Eeigen=-4142.0164918461023 (Hartree) NormRD= 0.0000000021458 SCF= 32 Eeigen=-4142.0164703753680 (Hartree) NormRD= 0.0000000007630 SCF= 33 Eeigen=-4142.0164576461184 (Hartree) NormRD= 0.0000000002714 SCF= 34 Eeigen=-4142.0164518892934 (Hartree) NormRD= 0.0000000001300 SCF= 35 Eeigen=-4142.0164508128637 (Hartree) NormRD= 0.0000000001092 SCF= 36 Eeigen=-4142.0164506847377 (Hartree) NormRD= 0.0000000001068 SCF= 37 Eeigen=-4142.0164506709280 (Hartree) NormRD= 0.0000000001065 SCF= 38 Eeigen=-4142.0164506591918 (Hartree) NormRD= 0.0000000001063 SCF= 39 Eeigen=-4142.0164506474421 (Hartree) NormRD= 0.0000000001061 SCF= 40 Eeigen=-4142.0164506356914 (Hartree) NormRD= 0.0000000001059 SCF= 41 Eeigen=-4142.0164506239826 (Hartree) NormRD= 0.0000000001057 SCF= 42 Eeigen=-4142.0164506122728 (Hartree) NormRD= 0.0000000001055 SCF= 43 Eeigen=-4142.0164506005895 (Hartree) NormRD= 0.0000000001053 SCF= 44 Eeigen=-4142.0164505889079 (Hartree) NormRD= 0.0000000001050 SCF= 45 Eeigen=-4142.0164505772400 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1159.1084703963234 n= 2 l= 0 -177.8715754308416 n= 2 l= 1 -159.9652960570737 n= 3 l= 0 -35.3627539308065 n= 3 l= 1 -29.5739793827961 n= 3 l= 2 -20.5567289549010 n= 4 l= 0 -6.0024927436515 n= 4 l= 1 -4.2053946773469 n= 4 l= 2 -1.5289834017636 n= 5 l= 0 -0.5567992839644 n= 5 l= 1 -0.2217806840297 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4142.0164505772400 Ekin = 7121.3768879017571 EHart = 2703.2359659677486 Exc = -170.1903829245649 Eec = -16444.1397285085077 Etot = Ekin + EHart + Exc + Eec Etot = -6789.7172575635668 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.55571649296961 l mu 0 1 0.04978880355548 l mu 0 2 0.47582212834879 l mu 0 3 1.11817811381304 l mu 0 4 1.94536441550524 l mu 1 0 -0.22041510923701 l mu 1 1 0.15776150323042 l mu 1 2 0.62346142849894 l mu 1 3 1.28970836649911 l mu 1 4 2.12556192416267 l mu 2 0 -1.52283993028200 l mu 2 1 0.10035955315500 l mu 2 2 0.41042799661626 l mu 2 3 0.93553163696367 l mu 2 4 1.66002412785629 l mu 3 0 0.27243991849017 l mu 3 1 0.59550859256420 l mu 3 2 0.99147328838448 l mu 3 3 1.53941370399073 l mu 3 4 2.28849384235769 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5