*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Te_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS 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 3.800 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 4.00000 num.of.partition 4000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4629.6832259212133 (Hartree) NormRD=32790.7440752271359 SCF= 2 Eeigen=-4627.2511533827874 (Hartree) NormRD=32757.8479837397244 SCF= 3 Eeigen=-4767.0886100440075 (Hartree) NormRD=11167.0100846932692 SCF= 4 Eeigen=-4633.2162332700755 (Hartree) NormRD=3798.8019826608183 SCF= 5 Eeigen=-4321.6615352007129 (Hartree) NormRD=1134.6421488309909 SCF= 6 Eeigen=-4266.4811791682023 (Hartree) NormRD=463.4896291504272 SCF= 7 Eeigen=-4195.0955933563755 (Hartree) NormRD=159.1934881837130 SCF= 8 Eeigen=-4170.3774806851861 (Hartree) NormRD= 55.2539315041204 SCF= 9 Eeigen=-4159.8443112931845 (Hartree) NormRD= 19.2544122372722 SCF= 10 Eeigen=-4154.8738591999318 (Hartree) NormRD= 6.7265719477034 SCF= 11 Eeigen=-4152.4105237987078 (Hartree) NormRD= 2.3543915223836 SCF= 12 Eeigen=-4151.1469990808964 (Hartree) NormRD= 0.8253545776362 SCF= 13 Eeigen=-4150.4807850586840 (Hartree) NormRD= 0.2897995283972 SCF= 14 Eeigen=-4150.1215250499672 (Hartree) NormRD= 0.1018711954463 SCF= 15 Eeigen=-4149.9247879842233 (Hartree) NormRD= 0.0358541345301 SCF= 16 Eeigen=-4149.8152270108785 (Hartree) NormRD= 0.0126339746840 SCF= 17 Eeigen=-4149.7538359810160 (Hartree) NormRD= 0.0044567044898 SCF= 18 Eeigen=-4149.7192622481280 (Hartree) NormRD= 0.0015737201199 SCF= 19 Eeigen=-4149.6994598676511 (Hartree) NormRD= 0.0005562265263 SCF= 20 Eeigen=-4149.6880791560397 (Hartree) NormRD= 0.0001967669955 SCF= 21 Eeigen=-4149.6815066251556 (Hartree) NormRD= 0.0000696619385 SCF= 22 Eeigen=-4149.6776935166890 (Hartree) NormRD= 0.0000246805185 SCF= 23 Eeigen=-4149.6755052585659 (Hartree) NormRD= 0.0000087495144 SCF= 24 Eeigen=-4149.6742143913134 (Hartree) NormRD= 0.0000031035557 SCF= 25 Eeigen=-4149.6734564574899 (Hartree) NormRD= 0.0000011014125 SCF= 26 Eeigen=-4149.6730113331932 (Hartree) NormRD= 0.0000003910451 SCF= 27 Eeigen=-4149.6727496487038 (Hartree) NormRD= 0.0000001389114 SCF= 28 Eeigen=-4149.6726266100659 (Hartree) NormRD= 0.0000000493549 SCF= 29 Eeigen=-4149.6725428315222 (Hartree) NormRD= 0.0000000175325 SCF= 30 Eeigen=-4149.6724609104176 (Hartree) NormRD= 0.0000000062309 SCF= 31 Eeigen=-4149.6724237510116 (Hartree) NormRD= 0.0000000022150 SCF= 32 Eeigen=-4149.6724034612189 (Hartree) NormRD= 0.0000000007875 SCF= 33 Eeigen=-4149.6723917631252 (Hartree) NormRD= 0.0000000002800 SCF= 34 Eeigen=-4149.6723863802863 (Hartree) NormRD= 0.0000000001303 SCF= 35 Eeigen=-4149.6723853644562 (Hartree) NormRD= 0.0000000001081 SCF= 36 Eeigen=-4149.6723852441883 (Hartree) NormRD= 0.0000000001056 SCF= 37 Eeigen=-4149.6723852313526 (Hartree) NormRD= 0.0000000001054 SCF= 38 Eeigen=-4149.6723852210080 (Hartree) NormRD= 0.0000000001051 SCF= 39 Eeigen=-4149.6723852107070 (Hartree) NormRD= 0.0000000001049 SCF= 40 Eeigen=-4149.6723852003852 (Hartree) NormRD= 0.0000000001047 SCF= 41 Eeigen=-4149.6723851901052 (Hartree) NormRD= 0.0000000001045 SCF= 42 Eeigen=-4149.6723851798160 (Hartree) NormRD= 0.0000000001043 SCF= 43 Eeigen=-4149.6723851695497 (Hartree) NormRD= 0.0000000001041 SCF= 44 Eeigen=-4149.6723851592878 (Hartree) NormRD= 0.0000000001039 SCF= 45 Eeigen=-4149.6723851490269 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1157.9352650086939 -1157.9352650086939 n= 2 l= 0 -177.5323477029991 -177.5323477029991 n= 2 l= 1 -156.5071662976904 -166.5665594656643 n= 3 l= 0 -35.2695606923685 -35.2695606923685 n= 3 l= 1 -28.9140742819164 -30.7913340583339 n= 3 l= 2 -20.3121099599985 -20.7034545128790 n= 4 l= 0 -5.9807539669852 -5.9807539669852 n= 4 l= 1 -4.0794167608278 -4.4398943583612 n= 4 l= 2 -1.4964842370609 -1.5505709270902 n= 5 l= 0 -0.5559334030456 -0.5559334030456 n= 5 l= 1 -0.2140037775556 -0.2441110961028 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4149.6723851490269 Ekin = 7195.0924722876644 EHart = 2711.8399926876505 Exc = -170.9947725674171 Eec = -16541.6476960354448 Etot = Ekin + EHart + Exc + Eec Etot = -6805.7100036275469 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 145767.4050443687 145767.4050443687 L=0, dif of log deris for semi local = 2023.3089533581 2023.3089533581 L=1, dif of log deris for all electrons = 233143.4025613045 5792.7219399541 L=1, dif of log deris for semi local = 144176.1161258709 1475.6312038235 L=2, dif of log deris for all electrons = 14.2995869463 244.4028344517 L=2, dif of log deris for semi local = 42.1386745168 1327.3036272541 L=3, dif of log deris for all electrons = 13.2267004433 8.4232910353 L=3, dif of log deris for semi local = 3.5937331121 1.7220162788 *********************************************************** ** Core electron densities for PCC ** ***********************************************************