*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co_GGA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 27 max.ocupied.N 4 total.electron 27.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 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 -272.2700292179505 -272.2700292179505 n= 2 l= 0 -32.9133314274641 -32.9133314274641 n= 2 l= 1 -28.0722326689779 -28.5883486421276 n= 3 l= 0 -3.7657063955069 -3.7657063955069 n= 3 l= 1 -2.4231522864246 -2.4884426897536 n= 3 l= 2 -0.3824148838682 -0.3898385624150 n= 4 l= 0 -0.2522052896343 -0.2522052896343 n= 4 l= 1 -0.0874809025522 -0.0895803226282 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -805.6582859079101 Ekin = 1385.4462666414472 EHart = 590.0772649052883 Exc = -48.6383187697465 Eec = -3310.2412238787438 Etot = Ekin + EHart + Exc + Eec Etot = -1383.3560111017548 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 33.6124871031 33.6124871031 L=0, dif of log deris for semi local = 4.1896559828 4.1896559828 L=1, dif of log deris for all electrons = 0.0011353530 0.1440164250 L=1, dif of log deris for semi local = 0.2293341308 0.2918275181 L=2, dif of log deris for all electrons = 0.3389870244 1.5383713427 L=2, dif of log deris for semi local = 0.7118633418 2.3051105227 *********************************************************** ** Core electron densities for PCC ** ***********************************************************