*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Re_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 75 max.ocupied.N 6 total.electron 75.0000 valence.electron 29.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 14.00000 num.of.partition 2400 matching.point.ratio 0.65000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2608.4181882274188 -2608.4181882274188 n= 2 l= 0 -452.1469203149298 -452.1469203149298 n= 2 l= 1 -382.1175956380746 -434.7675363865005 n= 3 l= 0 -104.5685029082969 -104.5685029082969 n= 3 l= 1 -85.0716206845030 -96.5160295902451 n= 3 l= 2 -67.6775633772190 -70.1571368269906 n= 4 l= 0 -21.7268184665386 -21.7268184665386 n= 4 l= 1 -15.6196927586722 -18.3006131714315 n= 4 l= 2 -9.1192121877880 -9.6139344975597 n= 4 l= 3 -1.4358387641494 -1.5265289336896 n= 5 l= 0 -3.0802105629333 -3.0802105629333 n= 5 l= 1 -1.6165662877028 -2.0228166033165 n= 5 l= 2 -0.1904714758771 -0.2227480146603 n= 6 l= 0 -0.2236667526481 -0.2236667526481 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10293.0348848858703 Ekin = 18899.0942112698831 EHart = 6565.3731820546654 Exc = -325.0656972777001 Eec = -41891.3533852495675 Etot = Ekin + EHart + Exc + Eec Etot = -16751.9516892027204 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1270922.9831033596 1270922.9831033596 L=0, dif of log deris for semi local = 515.5165395323 515.5165395323 L=1, dif of log deris for all electrons = 566.2273063399 2826.4213115566 L=1, dif of log deris for semi local = 2.4213242699 98.1330695817 L=2, dif of log deris for all electrons = 1.0138868829 3.7974096062 L=2, dif of log deris for semi local = 0.3393645499 1.0516568454 L=3, dif of log deris for all electrons = 1589.0282244249 738.7184801519 L=3, dif of log deris for semi local = 678.6605005601 780.3856887993 *********************************************************** ** Core electron densities for PCC ** ***********************************************************