*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lu_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< 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=-9726.7947798249843 (Hartree) NormRD=134878.3125535184518 SCF= 3 Eeigen=-9719.6968055723355 (Hartree) NormRD=130082.8447834348772 SCF= 4 Eeigen=-9906.1469455278439 (Hartree) NormRD=43906.7522264131112 SCF= 5 Eeigen=-9211.2712673653714 (Hartree) NormRD=13761.1160468631933 SCF= 6 Eeigen=-8906.8871951697474 (Hartree) NormRD=4654.0300304072098 SCF= 7 Eeigen=-8854.7831010955470 (Hartree) NormRD=1582.0927135100931 SCF= 8 Eeigen=-8857.2827334125668 (Hartree) NormRD=542.5703585064292 SCF= 9 Eeigen=-8853.1565085078855 (Hartree) NormRD=187.9053056078927 SCF= 10 Eeigen=-8853.4860427303993 (Hartree) NormRD= 65.5155358973252 SCF= 11 Eeigen=-8852.7642411990273 (Hartree) NormRD= 22.9548070851225 SCF= 12 Eeigen=-8853.1836092625399 (Hartree) NormRD= 8.0732299267115 SCF= 13 Eeigen=-8853.1912707067968 (Hartree) NormRD= 2.8463182237081 SCF= 14 Eeigen=-8853.3782228193941 (Hartree) NormRD= 1.0055974233519 SCF= 15 Eeigen=-8853.3847592932907 (Hartree) NormRD= 0.3557138464199 SCF= 16 Eeigen=-8853.4189191248024 (Hartree) NormRD= 0.1259815009340 SCF= 17 Eeigen=-8853.4040143533239 (Hartree) NormRD= 0.0446441085669 SCF= 18 Eeigen=-8853.4005996848900 (Hartree) NormRD= 0.0158309065671 SCF= 19 Eeigen=-8853.3883836351870 (Hartree) NormRD= 0.0056148622071 SCF= 20 Eeigen=-8853.3822817870605 (Hartree) NormRD= 0.0019921036031 SCF= 21 Eeigen=-8853.3758920994915 (Hartree) NormRD= 0.0007067897871 SCF= 22 Eeigen=-8853.3723353944897 (Hartree) NormRD= 0.0002507976098 SCF= 23 Eeigen=-8853.3694899572201 (Hartree) NormRD= 0.0000889853051 SCF= 24 Eeigen=-8853.3678626042310 (Hartree) NormRD= 0.0000315734059 SCF= 25 Eeigen=-8853.3667016977615 (Hartree) NormRD= 0.0000112012317 SCF= 26 Eeigen=-8853.3660299514177 (Hartree) NormRD= 0.0000039736799 SCF= 27 Eeigen=-8853.3655803670281 (Hartree) NormRD= 0.0000014094636 SCF= 28 Eeigen=-8853.3653188894095 (Hartree) NormRD= 0.0000004999013 SCF= 29 Eeigen=-8853.3651506771075 (Hartree) NormRD= 0.0000001772751 SCF= 30 Eeigen=-8853.3650526807396 (Hartree) NormRD= 0.0000000628600 SCF= 31 Eeigen=-8853.3649913563604 (Hartree) NormRD= 0.0000000222863 SCF= 32 Eeigen=-8853.3649555940992 (Hartree) NormRD= 0.0000000079006 SCF= 33 Eeigen=-8853.3649336804319 (Hartree) NormRD= 0.0000000028004 SCF= 34 Eeigen=-8853.3649209056184 (Hartree) NormRD= 0.0000000009925 SCF= 35 Eeigen=-8853.3649131850525 (Hartree) NormRD= 0.0000000003517 SCF= 36 Eeigen=-8853.3649087729882 (Hartree) NormRD= 0.0000000001259 SCF= 37 Eeigen=-8853.3649078344733 (Hartree) NormRD= 0.0000000000928 SCF= 38 Eeigen=-8853.3649077203445 (Hartree) NormRD= 0.0000000000896 SCF= 39 Eeigen=-8853.3649077147020 (Hartree) NormRD= 0.0000000000893 SCF= 40 Eeigen=-8853.3649077239443 (Hartree) NormRD= 0.0000000000891 SCF= 41 Eeigen=-8853.3649077087612 (Hartree) NormRD= 0.0000000000889 SCF= 42 Eeigen=-8853.3649076855745 (Hartree) NormRD= 0.0000000000887 SCF= 43 Eeigen=-8853.3649076757556 (Hartree) NormRD= 0.0000000000885 SCF= 44 Eeigen=-8853.3649076796792 (Hartree) NormRD= 0.0000000000884 SCF= 45 Eeigen=-8853.3649076446945 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2281.5883800182191 -2281.5883800182191 n= 2 l= 0 -386.2103716708858 -386.2103716708858 n= 2 l= 1 -329.0635820948808 -368.8573096926211 n= 3 l= 0 -89.0649855469419 -89.0649855469419 n= 3 l= 1 -72.9546480756206 -81.4679515005176 n= 3 l= 2 -57.3139473478617 -59.1172659774502 n= 4 l= 0 -17.3933384978465 -17.3933384978465 n= 4 l= 1 -12.3668586566547 -14.2937554444866 n= 4 l= 2 -6.6841027904208 -7.0309983584911 n= 4 l= 3 -0.3324261646181 -0.3918556333908 n= 5 l= 0 -2.1865892388879 -2.1865892388879 n= 5 l= 1 -1.0833696282008 -1.3278637011536 n= 5 l= 2 -0.0680896569506 -0.0790185914877 n= 6 l= 0 -0.1782311176634 -0.1782311176634 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8853.3649076446945 Ekin = 16062.5993364372971 EHart = 5740.3066071482244 Exc = -217.9455454504584 Eec = -36119.8364981923442 Etot = Ekin + EHart + Exc + Eec Etot = -14534.8761000572813 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 518.4993075599 518.4993075599 L=0, dif of log deris for semi local = 6468.4263957821 6468.4263957821 L=1, dif of log deris for all electrons = 130439.9027167887 3712239.1243793615 L=1, dif of log deris for semi local = 232517.2285916937 1740368.2545439103 L=2, dif of log deris for all electrons = 662.7756808439 66.9533830315 L=2, dif of log deris for semi local = 594.6639998242 40.2484145549 L=3, dif of log deris for all electrons = 4405.7168678320 4570.4139009446 L=3, dif of log deris for semi local = 914.2639198879 4844.2775810563 *********************************************************** ** Core electron densities for PCC ** ***********************************************************