*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lu_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 71 max.ocupied.N 6 total.electron 71.0000 valence.electron 25.0000 <<< 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.40000 local.origin.ratio 3.70000 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 17.00000 num.of.partition 2200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-10903.3438005371954 (Hartree) NormRD=143419.8289463821857 SCF= 2 Eeigen=-9853.1545828070794 (Hartree) NormRD=133298.0103692352423 SCF= 3 Eeigen=-9849.2757661513278 (Hartree) NormRD=129315.7595414112002 SCF= 4 Eeigen=-10066.7232538313710 (Hartree) NormRD=43937.7080613262806 SCF= 5 Eeigen=-9277.8894624237128 (Hartree) NormRD=13885.9780308936897 SCF= 6 Eeigen=-9010.4121065581312 (Hartree) NormRD=4733.3458366235009 SCF= 7 Eeigen=-8962.7849880591239 (Hartree) NormRD=1621.1484804129416 SCF= 8 Eeigen=-8960.3090563201167 (Hartree) NormRD=560.1747485764912 SCF= 9 Eeigen=-8955.2724745490086 (Hartree) NormRD=195.4154532794754 SCF= 10 Eeigen=-8954.5665054988585 (Hartree) NormRD= 68.5329619188116 SCF= 11 Eeigen=-8953.3595849862268 (Hartree) NormRD= 24.1611639946624 SCF= 12 Eeigen=-8953.5399328658004 (Hartree) NormRD= 8.5479264859955 SCF= 13 Eeigen=-8953.4184268949120 (Hartree) NormRD= 3.0304871452318 SCF= 14 Eeigen=-8953.5789708184402 (Hartree) NormRD= 1.0765626308743 SCF= 15 Eeigen=-8953.5669528788749 (Hartree) NormRD= 0.3828667529836 SCF= 16 Eeigen=-8953.6118834241461 (Hartree) NormRD= 0.1363257240487 SCF= 17 Eeigen=-8953.5988952201260 (Hartree) NormRD= 0.0485655124706 SCF= 18 Eeigen=-8953.6044819755498 (Hartree) NormRD= 0.0173132548832 SCF= 19 Eeigen=-8953.5952933012504 (Hartree) NormRD= 0.0061729986402 SCF= 20 Eeigen=-8953.5937282971845 (Hartree) NormRD= 0.0022018029797 SCF= 21 Eeigen=-8953.5890752773757 (Hartree) NormRD= 0.0007853092638 SCF= 22 Eeigen=-8953.5875011126409 (Hartree) NormRD= 0.0002801474104 SCF= 23 Eeigen=-8953.5854917308898 (Hartree) NormRD= 0.0000999233703 SCF= 24 Eeigen=-8953.5846655564728 (Hartree) NormRD= 0.0000356438388 SCF= 25 Eeigen=-8953.5838730056021 (Hartree) NormRD= 0.0000127120987 SCF= 26 Eeigen=-8953.5835219643541 (Hartree) NormRD= 0.0000045337762 SCF= 27 Eeigen=-8953.5832278765647 (Hartree) NormRD= 0.0000016166333 SCF= 28 Eeigen=-8953.5830921010383 (Hartree) NormRD= 0.0000005764460 SCF= 29 Eeigen=-8953.5829876437601 (Hartree) NormRD= 0.0000002055021 SCF= 30 Eeigen=-8953.5829454235591 (Hartree) NormRD= 0.0000000732607 SCF= 31 Eeigen=-8953.5829028330954 (Hartree) NormRD= 0.0000000261099 SCF= 32 Eeigen=-8953.5828872349393 (Hartree) NormRD= 0.0000000093061 SCF= 33 Eeigen=-8953.5828737960728 (Hartree) NormRD= 0.0000000033160 SCF= 34 Eeigen=-8953.5828687562280 (Hartree) NormRD= 0.0000000011816 SCF= 35 Eeigen=-8953.5828645696529 (Hartree) NormRD= 0.0000000004209 SCF= 36 Eeigen=-8953.5828630111828 (Hartree) NormRD= 0.0000000001500 SCF= 37 Eeigen=-8953.5828624842852 (Hartree) NormRD= 0.0000000001034 SCF= 38 Eeigen=-8953.5828624267015 (Hartree) NormRD= 0.0000000000982 SCF= 39 Eeigen=-8953.5828624209516 (Hartree) NormRD= 0.0000000000977 SCF= 40 Eeigen=-8953.5828624187543 (Hartree) NormRD= 0.0000000000975 SCF= 41 Eeigen=-8953.5828624165697 (Hartree) NormRD= 0.0000000000973 SCF= 42 Eeigen=-8953.5828624143960 (Hartree) NormRD= 0.0000000000971 SCF= 43 Eeigen=-8953.5828624121950 (Hartree) NormRD= 0.0000000000969 SCF= 44 Eeigen=-8953.5828624100359 (Hartree) NormRD= 0.0000000000967 SCF= 45 Eeigen=-8953.5828624078513 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2305.5353401478342 -2305.5353401478342 n= 2 l= 0 -392.3952195366098 -392.3952195366098 n= 2 l= 1 -335.0906762903044 -375.9837446367516 n= 3 l= 0 -88.8385796735928 -88.8385796735928 n= 3 l= 1 -72.6951908397989 -81.4272180388419 n= 3 l= 2 -57.1212739425225 -59.0231988434312 n= 4 l= 0 -17.6176666637119 -17.6176666637119 n= 4 l= 1 -12.5629426471098 -14.5606564153601 n= 4 l= 2 -6.8750561625413 -7.2392946265447 n= 4 l= 3 -0.2837608982844 -0.3384588228858 n= 5 l= 0 -2.2131846812175 -2.2131846812175 n= 5 l= 1 -1.0971651141070 -1.3523786675657 n= 5 l= 2 -0.0664617876932 -0.0783216586111 n= 6 l= 0 -0.1754577029289 -0.1754577029289 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8953.5828624078513 Ekin = 16262.6701491914700 EHart = 5754.4329188398642 Exc = -294.8124018222267 Eec = -36333.8098935630260 Etot = Ekin + EHart + Exc + Eec Etot = -14611.5192273539178 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 619.2808245416 619.2808245416 L=0, dif of log deris for semi local = 5887.8007429655 5887.8007429655 L=1, dif of log deris for all electrons = 2087.8438484196 3045.3600672845 L=1, dif of log deris for semi local = 318.2664171638 0.5943000138 L=2, dif of log deris for all electrons = 3302.3458355846 80.7110303991 L=2, dif of log deris for semi local = 3816.1604731321 56.3549766041 L=3, dif of log deris for all electrons = 2034.2601824726 376345.7643016136 L=3, dif of log deris for semi local = 1464.4385499745 350.6109228729 *********************************************************** ** Core electron densities for PCC ** ***********************************************************