*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 27 max.ocupied.N 4 total.electron 27.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.05000 pcc.ratio.origin 3.00000 <<< 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 -278.3090298875118 -278.3090298875118 n= 2 l= 0 -32.9563578569351 -32.9563578569351 n= 2 l= 1 -28.0917948665938 -28.6352658474507 n= 3 l= 0 -3.7405384269167 -3.7405384269167 n= 3 l= 1 -2.3936293778933 -2.4623934134611 n= 3 l= 2 -0.3022151292533 -0.3092687855801 n= 4 l= 0 -0.2095373334004 -0.2095373334004 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -817.3203712276413 Ekin = 1410.3461443294293 EHart = 593.4690334883793 Exc = -57.0201948764094 Eec = -3339.1141439673424 Etot = Ekin + EHart + Exc + Eec Etot = -1392.3191610259432 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 17282.5960782433 17282.5960782433 L=0, dif of log deris for semi local = 62839.5008441583 62839.5008441583 L=1, dif of log deris for all electrons = 69127.8556035790 72261.0149875908 L=1, dif of log deris for semi local = 445.6674718903 8722.6308071662 L=2, dif of log deris for all electrons = 666.4019131671 662.4141596701 L=2, dif of log deris for semi local = 1.6708232815 1.8304950809 L=3, dif of log deris for all electrons = 0.0005137789 0.0005739009 L=3, dif of log deris for semi local = 0.0048688576 0.0048405420 *********************************************************** ** Core electron densities for PCC ** ***********************************************************