*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co7.0R Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 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 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=-823.7904541410097 (Hartree) NormRD= 5.3210776353575 SCF= 2 Eeigen=-822.6790357642174 (Hartree) NormRD= 5.0310361584132 SCF= 3 Eeigen=-822.4471066525605 (Hartree) NormRD= 4.8360995472308 SCF= 4 Eeigen=-820.0965953417018 (Hartree) NormRD= 1.8834066292195 SCF= 5 Eeigen=-847.9150625443324 (Hartree) NormRD= 2.4964474590130 SCF= 6 Eeigen=-835.4460827667335 (Hartree) NormRD= 0.8837107809054 SCF= 7 Eeigen=-816.1931143532510 (Hartree) NormRD= 3.9180456482472 SCF= 8 Eeigen=-819.1877218183764 (Hartree) NormRD= 0.0587712272959 SCF= 9 Eeigen=-818.5383376334361 (Hartree) NormRD= 0.0470282029585 SCF= 10 Eeigen=-816.1946377409406 (Hartree) NormRD= 0.0228674311534 SCF= 11 Eeigen=-818.0592037935266 (Hartree) NormRD= 0.0073838771132 SCF= 12 Eeigen=-815.5667192699995 (Hartree) NormRD= 0.0153351246921 SCF= 13 Eeigen=-816.8094094689231 (Hartree) NormRD= 0.0005095619101 SCF= 14 Eeigen=-817.0346357485498 (Hartree) NormRD= 0.0000199411694 SCF= 15 Eeigen=-817.0739959668435 (Hartree) NormRD= 0.0000021305066 SCF= 16 Eeigen=-817.0808754739564 (Hartree) NormRD= 0.0000006947693 SCF= 17 Eeigen=-817.0825077890900 (Hartree) NormRD= 0.0000001899621 SCF= 18 Eeigen=-817.0838250112889 (Hartree) NormRD= 0.0000000222338 SCF= 19 Eeigen=-817.0836812999224 (Hartree) NormRD= 0.0000000029044 SCF= 20 Eeigen=-817.0845982589236 (Hartree) NormRD= 0.0000000373769 SCF= 21 Eeigen=-817.0841848362793 (Hartree) NormRD= 0.0000000001711 SCF= 22 Eeigen=-817.0842025117015 (Hartree) NormRD= 0.0000000000788 SCF= 23 Eeigen=-817.0842025719368 (Hartree) NormRD= 0.0000000000768 SCF= 24 Eeigen=-817.0842025787446 (Hartree) NormRD= 0.0000000000767 SCF= 25 Eeigen=-817.0842025856167 (Hartree) NormRD= 0.0000000000765 SCF= 26 Eeigen=-817.0842025925610 (Hartree) NormRD= 0.0000000000763 SCF= 27 Eeigen=-817.0842025995812 (Hartree) NormRD= 0.0000000000761 SCF= 28 Eeigen=-817.0842026066650 (Hartree) NormRD= 0.0000000000759 SCF= 29 Eeigen=-817.0842026138176 (Hartree) NormRD= 0.0000000000757 SCF= 30 Eeigen=-817.0842026210408 (Hartree) NormRD= 0.0000000000755 SCF= 31 Eeigen=-817.0842026283266 (Hartree) NormRD= 0.0000000000753 SCF= 32 Eeigen=-817.0842026356835 (Hartree) NormRD= 0.0000000000751 SCF= 33 Eeigen=-817.0842026431117 (Hartree) NormRD= 0.0000000000750 SCF= 34 Eeigen=-817.0842026506086 (Hartree) NormRD= 0.0000000000748 SCF= 35 Eeigen=-817.0842026581712 (Hartree) NormRD= 0.0000000000746 SCF= 36 Eeigen=-817.0842026657987 (Hartree) NormRD= 0.0000000000744 SCF= 37 Eeigen=-817.0842026734933 (Hartree) NormRD= 0.0000000000742 SCF= 38 Eeigen=-817.0842026812572 (Hartree) NormRD= 0.0000000000740 SCF= 39 Eeigen=-817.0842026890806 (Hartree) NormRD= 0.0000000000738 SCF= 40 Eeigen=-817.0842026969797 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.1795991823619 n= 2 l= 0 -32.9806161816527 n= 2 l= 1 -28.3249288094863 n= 3 l= 0 -3.7685875351921 n= 3 l= 1 -2.4465809832585 n= 3 l= 2 -0.3340029185673 n= 4 l= 0 -0.2202685293078 n= 4 l= 1 -0.0392491828187 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -817.0842026969797 Ekin = 1404.7717945328407 EHart = 592.0936353513760 Exc = -56.9120384517703 Eec = -3330.6962670299295 Etot = Ekin + EHart + Exc + Eec Etot = -1390.7428755974831 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21950834545387 l mu 0 1 0.22000926919558 l mu 0 2 0.85506184101968 l mu 0 3 1.71489972137602 l mu 0 4 2.72525774133170 l mu 1 0 -2.44215269710903 l mu 1 1 -0.03785642861203 l mu 1 2 0.36750732679158 l mu 1 3 1.04085245386494 l mu 1 4 1.97299016885812 l mu 2 0 -0.32826595245490 l mu 2 1 0.19454113759191 l mu 2 2 0.67840163624014 l mu 2 3 1.41432129993995 l mu 2 4 2.40026320229803 l mu 3 0 0.37291839617426 l mu 3 1 0.91721795392776 l mu 3 2 1.67549392915648 l mu 3 3 2.65792520590495 l mu 3 4 3.86150628894795 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5