*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO 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 -7.000 grid.xmax 2.303 grid.num 8000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 60 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 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 *************************************************** SCF= 1 Eeigen=-814.0371836446440 (Hartree) NormRD= 0.0347494360129 SCF= 2 Eeigen=-812.9543887705664 (Hartree) NormRD= 0.0216399974177 SCF= 3 Eeigen=-812.9363823897946 (Hartree) NormRD= 0.0213019718325 SCF= 4 Eeigen=-811.7876624212503 (Hartree) NormRD= 0.0075718996615 SCF= 5 Eeigen=-810.8757800275603 (Hartree) NormRD= 0.0031590951881 SCF= 6 Eeigen=-810.5346711186629 (Hartree) NormRD= 0.0010488595403 SCF= 7 Eeigen=-810.7299849662076 (Hartree) NormRD= 0.0000586998942 SCF= 8 Eeigen=-810.5286464935048 (Hartree) NormRD= 0.0000934432636 SCF= 9 Eeigen=-810.6288045143368 (Hartree) NormRD= 0.0000036272500 SCF= 10 Eeigen=-810.6453364598618 (Hartree) NormRD= 0.0000006322977 SCF= 11 Eeigen=-810.6484891047836 (Hartree) NormRD= 0.0000002401835 SCF= 12 Eeigen=-810.6500574612529 (Hartree) NormRD= 0.0000000444799 SCF= 13 Eeigen=-810.6494415862030 (Hartree) NormRD= 0.0000000082495 SCF= 14 Eeigen=-810.6511829860013 (Hartree) NormRD= 0.0000000055525 SCF= 15 Eeigen=-810.6488334019252 (Hartree) NormRD= 0.0000000134840 SCF= 16 Eeigen=-810.6498994086812 (Hartree) NormRD= 0.0000000010401 SCF= 17 Eeigen=-810.6502285488995 (Hartree) NormRD= 0.0000000000483 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -275.7826981187585 n= 2 l= 0 -32.4495023010038 n= 2 l= 1 -28.2227921485119 n= 3 l= 0 -3.6963477617046 n= 3 l= 1 -2.4428855742103 n= 3 l= 2 -0.3585659370053 n= 4 l= 0 -0.2285819086481 n= 4 l= 1 -0.0605223819478 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -810.6502285488995 Ekin = 1375.4323488152811 EHart = 588.6832237374887 Exc = -56.4587938049530 Eec = -3288.7050354532053 Etot = Ekin + EHart + Exc + Eec Etot = -1381.0482567053884 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22809128089327 l mu 0 1 0.12737969105888 l mu 0 2 0.59044368856334 l mu 0 3 1.22973173031319 l mu 0 4 1.99602349999811 l mu 1 0 -2.43639983818840 l mu 1 1 -0.04821673149945 l mu 1 2 0.25902416203970 l mu 1 3 0.76686175530512 l mu 1 4 1.47472753662923 l mu 2 0 -0.35107040956188 l mu 2 1 0.13778362347435 l mu 2 2 0.50789111963703 l mu 2 3 1.08610600914241 l mu 2 4 1.86853817733959 l mu 3 0 0.27974979953302 l mu 3 1 0.69464542120989 l mu 3 2 1.27595809394627 l mu 3 3 2.02908400006059 l mu 3 4 2.94698415693174 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5