*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Dy_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 66 max.ocupied.N 6 total.electron 66.0000 valence.electron 20.0000 <<< 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 1.60000 local.origin.ratio 3.80000 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=-8483.6287477580154 (Hartree) NormRD=98056.2325583334896 SCF= 2 Eeigen=-8111.4920003362149 (Hartree) NormRD=96512.4775424084219 SCF= 3 Eeigen=-8089.0379070589070 (Hartree) NormRD=84248.6021615822392 SCF= 4 Eeigen=-7878.2927846059583 (Hartree) NormRD=27802.8933976514818 SCF= 5 Eeigen=-7596.5095738023247 (Hartree) NormRD=8762.9013933528058 SCF= 6 Eeigen=-7456.4101884770753 (Hartree) NormRD=2939.9285709308465 SCF= 7 Eeigen=-7420.4081189778090 (Hartree) NormRD=994.0215294932764 SCF= 8 Eeigen=-7419.5332620200497 (Hartree) NormRD=339.4453125551057 SCF= 9 Eeigen=-7420.3566189681815 (Hartree) NormRD=117.2087189531027 SCF= 10 Eeigen=-7420.2986739428206 (Hartree) NormRD= 40.8080188532880 SCF= 11 Eeigen=-7420.0617895229052 (Hartree) NormRD= 14.2875989106917 SCF= 12 Eeigen=-7419.7629719092165 (Hartree) NormRD= 5.0214509275378 SCF= 13 Eeigen=-7419.5692077906206 (Hartree) NormRD= 1.7694915163742 SCF= 14 Eeigen=-7419.4205386447020 (Hartree) NormRD= 0.6246350675149 SCF= 15 Eeigen=-7419.3342627588245 (Hartree) NormRD= 0.2207981774482 SCF= 16 Eeigen=-7419.2718886932435 (Hartree) NormRD= 0.0781193993904 SCF= 17 Eeigen=-7419.2361878540041 (Hartree) NormRD= 0.0276591429033 SCF= 18 Eeigen=-7419.2107330561439 (Hartree) NormRD= 0.0097969553075 SCF= 19 Eeigen=-7419.1961688888705 (Hartree) NormRD= 0.0034716699687 SCF= 20 Eeigen=-7419.1859709867977 (Hartree) NormRD= 0.0012304669942 SCF= 21 Eeigen=-7419.1802887100430 (Hartree) NormRD= 0.0004362013743 SCF= 22 Eeigen=-7419.1763201100584 (Hartree) NormRD= 0.0001546385369 SCF= 23 Eeigen=-7419.1741614550065 (Hartree) NormRD= 0.0000548264212 SCF= 24 Eeigen=-7419.1726463601062 (Hartree) NormRD= 0.0000194370720 SCF= 25 Eeigen=-7419.1718434789645 (Hartree) NormRD= 0.0000068911754 SCF= 26 Eeigen=-7419.1712728928296 (Hartree) NormRD= 0.0000024428278 SCF= 27 Eeigen=-7419.1709871139874 (Hartree) NormRD= 0.0000008659851 SCF= 28 Eeigen=-7419.1707728442861 (Hartree) NormRD= 0.0000003069208 SCF= 29 Eeigen=-7419.1706737510749 (Hartree) NormRD= 0.0000001087883 SCF= 30 Eeigen=-7419.1705952940038 (Hartree) NormRD= 0.0000000385494 SCF= 31 Eeigen=-7419.1705604881072 (Hartree) NormRD= 0.0000000136615 SCF= 32 Eeigen=-7419.1705318037602 (Hartree) NormRD= 0.0000000048399 SCF= 33 Eeigen=-7419.1705198434656 (Hartree) NormRD= 0.0000000017149 SCF= 34 Eeigen=-7419.1705094323061 (Hartree) NormRD= 0.0000000006074 SCF= 35 Eeigen=-7419.1705054293307 (Hartree) NormRD= 0.0000000002152 SCF= 36 Eeigen=-7419.1705031338170 (Hartree) NormRD= 0.0000000001223 SCF= 37 Eeigen=-7419.1705028362521 (Hartree) NormRD= 0.0000000001097 SCF= 38 Eeigen=-7419.1705028016422 (Hartree) NormRD= 0.0000000001083 SCF= 39 Eeigen=-7419.1705028019232 (Hartree) NormRD= 0.0000000001081 SCF= 40 Eeigen=-7419.1705028050264 (Hartree) NormRD= 0.0000000001079 SCF= 41 Eeigen=-7419.1705027896596 (Hartree) NormRD= 0.0000000001077 SCF= 42 Eeigen=-7419.1705027639791 (Hartree) NormRD= 0.0000000001074 SCF= 43 Eeigen=-7419.1705027742246 (Hartree) NormRD= 0.0000000001072 SCF= 44 Eeigen=-7419.1705027824628 (Hartree) NormRD= 0.0000000001070 SCF= 45 Eeigen=-7419.1705027606713 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1937.6387012234759 -1937.6387012234759 n= 2 l= 0 -320.9806554838990 -320.9806554838990 n= 2 l= 1 -276.6161330092790 -305.0491523549274 n= 3 l= 0 -72.7602639776279 -72.7602639776279 n= 3 l= 1 -60.0713638006203 -66.0766776622922 n= 3 l= 2 -46.7058479971361 -47.9719000732223 n= 4 l= 0 -14.1933651767798 -14.1933651767798 n= 4 l= 1 -10.2006884446607 -11.5316252872252 n= 4 l= 2 -5.4077815034356 -5.6425650568540 n= 4 l= 3 -0.0973452865898 -0.1313174181688 n= 5 l= 0 -1.7656404475001 -1.7656404475001 n= 5 l= 1 -0.8797363247718 -1.0475423835273 n= 6 l= 0 -0.1453528315816 -0.1453528315816 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7419.1705027606713 Ekin = 13206.9395607920833 EHart = 4761.4391271813392 Exc = -194.0079924426420 Eec = -29903.0644548455675 Etot = Ekin + EHart + Exc + Eec Etot = -12128.6937593147868 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1714.6459885609 1714.6459885609 L=0, dif of log deris for semi local = 1371.3150515683 1371.3150515683 L=1, dif of log deris for all electrons = 4864.9404976619 1249.5819866880 L=1, dif of log deris for semi local = 7921.3186488933 54.4678988519 L=2, dif of log deris for all electrons = 1079.5345958170 1.8612212516 L=2, dif of log deris for semi local = 177.4809780610 0.7257434600 L=3, dif of log deris for all electrons = 2105.7322908833 55313.6062516250 L=3, dif of log deris for semi local = 652.5144291509 1105.7697116054 *********************************************************** ** Core electron densities for PCC ** ***********************************************************