*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co5.5 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 2.015 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 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 *************************************************** SCF= 1 Eeigen=-813.9748394799096 (Hartree) NormRD= 0.0396847279813 SCF= 2 Eeigen=-812.8929377467930 (Hartree) NormRD= 0.0242754635273 SCF= 3 Eeigen=-812.8681338609354 (Hartree) NormRD= 0.0239252401066 SCF= 4 Eeigen=-811.1637988266630 (Hartree) NormRD= 0.0070370047001 SCF= 5 Eeigen=-809.8396360772202 (Hartree) NormRD= 0.0031522952157 SCF= 6 Eeigen=-808.9410198045126 (Hartree) NormRD= 0.0012833268571 SCF= 7 Eeigen=-808.8768316924185 (Hartree) NormRD= 0.0002292924717 SCF= 8 Eeigen=-808.3962180154392 (Hartree) NormRD= 0.0004073761028 SCF= 9 Eeigen=-808.6135184234973 (Hartree) NormRD= 0.0000053666859 SCF= 10 Eeigen=-808.6371873404977 (Hartree) NormRD= 0.0000001400711 SCF= 11 Eeigen=-808.6386145546180 (Hartree) NormRD= 0.0000000589809 SCF= 12 Eeigen=-808.6383732228602 (Hartree) NormRD= 0.0000000170670 SCF= 13 Eeigen=-808.6353193928827 (Hartree) NormRD= 0.0000000084637 SCF= 14 Eeigen=-808.6377119825299 (Hartree) NormRD= 0.0000000158858 SCF= 15 Eeigen=-808.6363968265405 (Hartree) NormRD= 0.0000000004644 SCF= 16 Eeigen=-808.6361588461539 (Hartree) NormRD= 0.0000000000215 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -275.6991814248071 n= 2 l= 0 -32.3756779825866 n= 2 l= 1 -28.1487645953447 n= 3 l= 0 -3.6231040469255 n= 3 l= 1 -2.3694448612880 n= 3 l= 2 -0.2879365162672 n= 4 l= 0 -0.1591702923469 n= 4 l= 1 0.0437507084976 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -808.6361588461539 Ekin = 1375.8163688685399 EHart = 590.5851435074622 Exc = -56.5304979661634 Eec = -3290.7852295753364 Etot = Ekin + EHart + Exc + Eec Etot = -1380.9142151654976 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.15849333957344 l mu 0 1 0.54673653476800 l mu 0 2 1.58651037950636 l mu 0 3 2.81952247050100 l mu 0 4 4.34808178754722 l mu 1 0 -2.36286737825246 l mu 1 1 0.06482272471115 l mu 1 2 0.81411423621582 l mu 1 3 2.02988510068077 l mu 1 4 3.64644690231795 l mu 2 0 -0.28055443240274 l mu 2 1 0.39206978387530 l mu 2 2 1.30786749757628 l mu 2 3 2.70322579909284 l mu 2 4 4.51625033775947 l mu 3 0 0.63301893760193 l mu 3 1 1.55253125770509 l mu 3 2 2.83592238209754 l mu 3 3 4.42179670244435 l mu 3 4 6.28222931121962 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5