*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co7.0 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 2.197 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 7.00000 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=-814.0178571845403 (Hartree) NormRD= 0.1190002235373 SCF= 2 Eeigen=-812.9410531272389 (Hartree) NormRD= 0.0217575407939 SCF= 3 Eeigen=-812.9319829861638 (Hartree) NormRD= 0.0215926863333 SCF= 4 Eeigen=-811.7320481980704 (Hartree) NormRD= 0.0078267278677 SCF= 5 Eeigen=-810.6910448680895 (Hartree) NormRD= 0.0911002932109 SCF= 6 Eeigen=-810.7726310603550 (Hartree) NormRD= 0.0030299252285 SCF= 7 Eeigen=-810.7455440999627 (Hartree) NormRD= 0.0028970665638 SCF= 8 Eeigen=-810.1609297011737 (Hartree) NormRD= 0.0010670731103 SCF= 9 Eeigen=-810.3615358300289 (Hartree) NormRD= 0.0001888000398 SCF= 10 Eeigen=-809.9371665672106 (Hartree) NormRD= 0.0003975456514 SCF= 11 Eeigen=-810.1334824902932 (Hartree) NormRD= 0.0000173544050 SCF= 12 Eeigen=-810.1755825397258 (Hartree) NormRD= 0.0000007060256 SCF= 13 Eeigen=-810.1831240875430 (Hartree) NormRD= 0.0000001185965 SCF= 14 Eeigen=-810.1854855823202 (Hartree) NormRD= 0.0000000392490 SCF= 15 Eeigen=-810.1842029166791 (Hartree) NormRD= 0.0000000119202 SCF= 16 Eeigen=-810.1851195365541 (Hartree) NormRD= 0.0000000019537 SCF= 17 Eeigen=-810.1840178030876 (Hartree) NormRD= 0.0000000031369 SCF= 18 Eeigen=-810.1846698212224 (Hartree) NormRD= 0.0000000000315 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -275.7626859834610 n= 2 l= 0 -32.4323794916520 n= 2 l= 1 -28.2056678752284 n= 3 l= 0 -3.6793126116272 n= 3 l= 1 -2.4257383099151 n= 3 l= 2 -0.3420040540598 n= 4 l= 0 -0.2144697163766 n= 4 l= 1 -0.0389784420866 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -810.1846698212224 Ekin = 1375.5055793225781 EHart = 589.1231401737854 Exc = -56.4742749991951 Eec = -3289.1723815135961 Etot = Ekin + EHart + Exc + Eec Etot = -1381.0179370164276 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21395355327795 l mu 0 1 0.22344007855040 l mu 0 2 0.85184921250577 l mu 0 3 1.67789730690960 l mu 0 4 2.63777075795692 l mu 1 0 -2.41917970317960 l mu 1 1 -0.02476031876987 l mu 1 2 0.39238231212709 l mu 1 3 1.08585230951174 l mu 1 4 2.03943566268175 l mu 2 0 -0.33451592906603 l mu 2 1 0.19880385769137 l mu 2 2 0.70748772359361 l mu 2 3 1.49652585424420 l mu 2 4 2.55686555410420 l mu 3 0 0.37291788190367 l mu 3 1 0.92220425897630 l mu 3 2 1.69316653731402 l mu 3 3 2.68710551061765 l mu 3 4 3.87673312197363 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5