*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 8000 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 4.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -324.3446260726978 -324.3446260726978 n= 2 l= 0 -39.2005605589525 -39.2005605589525 n= 2 l= 1 -33.7068837571964 -34.4581598452611 n= 3 l= 0 -4.4533469416896 -4.4533469416896 n= 3 l= 1 -2.8905314556674 -2.9871735808911 n= 3 l= 2 -0.4207473768070 -0.4315670314616 n= 4 l= 0 -0.2705583517391 -0.2705583517391 n= 4 l= 1 -0.0828235557070 -0.0856256546919 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -962.3155108578748 Ekin = 1675.7611427629422 EHart = 711.8736192060725 Exc = -64.7332245714133 Eec = -3976.1033778054261 Etot = Ekin + EHart + Exc + Eec Etot = -1653.2018404078249 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 34.6652655634 34.6652655634 L=0, dif of log deris for semi local = 1.6683281580 1.6683281580 L=1, dif of log deris for all electrons = 142.4966591247 47.5141372509 L=1, dif of log deris for semi local = 89.7612091694 10.6642179393 L=2, dif of log deris for all electrons = 11.6809758549 6.7408391603 L=2, dif of log deris for semi local = 2.7748942270 1.3383460009 *********************************************************** ** Core electron densities for PCC ** ***********************************************************