*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pb_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 82 max.ocupied.N 6 total.electron 82.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 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 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.70000 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 -3196.8923511121047 -3196.8923511121047 n= 2 l= 0 -571.6223404161899 -571.6223404161899 n= 2 l= 1 -473.0365344834532 -553.0121300945882 n= 3 l= 0 -137.0690364196375 -137.0690364196375 n= 3 l= 1 -110.1259468634670 -127.9846487189722 n= 3 l= 2 -89.1007324026024 -92.8971207964997 n= 4 l= 0 -30.8845725030540 -30.8845725030540 n= 4 l= 1 -22.4231101070969 -26.8057793930609 n= 4 l= 2 -14.3171977876362 -15.1347997019698 n= 4 l= 3 -4.6460922465228 -4.8282211597635 n= 5 l= 0 -5.1681139886896 -5.1681139886896 n= 5 l= 1 -2.9124429814293 -3.7372178468105 n= 5 l= 2 -0.7263123067013 -0.8208940192427 n= 6 l= 0 -0.4341746501575 -0.4341746501575 n= 6 l= 1 -0.1192414360143 -0.1739462930208 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -12975.8532762926006 Ekin = 24282.4423375301958 EHart = 8118.4886760543077 Exc = -381.3492916615430 Eec = -52988.9240274591939 Etot = Ekin + EHart + Exc + Eec Etot = -20969.3423055362327 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 7.3282050984 7.3282050984 L=0, dif of log deris for semi local = 109.3359977328 109.3359977328 L=1, dif of log deris for all electrons = 843.9550196062 27283.2292908354 L=1, dif of log deris for semi local = 13.8641941463 21292.3387937788 L=2, dif of log deris for all electrons = 62.7474057849 849312.5366587449 L=2, dif of log deris for semi local = 9.3928138756 556980.2383480081 L=3, dif of log deris for all electrons = 978784316.8407546282 3.7144588301 L=3, dif of log deris for semi local = 596613.8287105277 103.4613935539 *********************************************************** ** Core electron densities for PCC ** ***********************************************************