*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Md_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 101 max.ocupied.N 7 total.electron 101.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 3.800 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -5143.4785628964564 -5143.4785628964564 n= 2 l= 0 -991.0260301141466 -991.0260301141466 n= 2 l= 1 -764.5812597619270 -982.8024013792306 n= 3 l= 0 -257.7165544048305 -257.7165544048305 n= 3 l= 1 -197.9780851762466 -248.4754927342432 n= 3 l= 2 -163.4195214736063 -173.0388481183898 n= 4 l= 0 -69.1932534299235 -69.1932534299235 n= 4 l= 1 -49.6247840029107 -64.2791127809519 n= 4 l= 2 -36.2372735652225 -38.8600741793024 n= 4 l= 3 -21.7405119915008 -22.4597093824920 n= 5 l= 0 -15.7951274718892 -15.7951274718892 n= 5 l= 1 -9.6230050689566 -13.4550939882999 n= 5 l= 2 -4.8471671311399 -5.4196071800540 n= 5 l= 3 -0.1597803686464 -0.2352227060255 n= 6 l= 0 -2.1004778187887 -2.1004778187887 n= 6 l= 1 -0.7932594129907 -1.3529235060389 n= 7 l= 0 -0.1549464110965 -0.1549464110965 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22378.9076863715527 Ekin = 44494.0665453623951 EHart = 13267.6510469514487 Exc = -373.3391046344424 Eec = -92929.2682067848073 Etot = Ekin + EHart + Exc + Eec Etot = -35540.8897191054057 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 924.9470388766 924.9470388766 L=0, dif of log deris for semi local = 2175.4553089344 2175.4553089344 L=1, dif of log deris for all electrons = 12.0765561229 4769.6994983600 L=1, dif of log deris for semi local = 1.7309844549 161.8798234242 L=2, dif of log deris for all electrons = 3.4551132901 5.2963170074 L=2, dif of log deris for semi local = 1.3323623897 1.7963131062 L=3, dif of log deris for all electrons = 240.6057038033 9920.6619692466 L=3, dif of log deris for semi local = 91.4154102003 1457.4171371278 *********************************************************** ** Core electron densities for PCC ** ***********************************************************