*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co5.0R 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 1.946 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 5.00000 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=-823.7297873889067 (Hartree) NormRD= 5.3668771557807 SCF= 2 Eeigen=-822.6173949186306 (Hartree) NormRD= 5.0727717834494 SCF= 3 Eeigen=-822.3220428567445 (Hartree) NormRD= 4.8758581911209 SCF= 4 Eeigen=-819.2968192724866 (Hartree) NormRD= 2.5058105652912 SCF= 5 Eeigen=-857.3760792246285 (Hartree) NormRD= 4.1060807267802 SCF= 6 Eeigen=-841.4417629425687 (Hartree) NormRD= 1.7940496617287 SCF= 7 Eeigen=-814.3220304953903 (Hartree) NormRD= 4.6594436863543 SCF= 8 Eeigen=-818.9262363039218 (Hartree) NormRD= 0.1028069056474 SCF= 9 Eeigen=-817.0194800702793 (Hartree) NormRD= 0.0585827476718 SCF= 10 Eeigen=-814.4472755731008 (Hartree) NormRD= 0.0290713838533 SCF= 11 Eeigen=-814.5962195106956 (Hartree) NormRD= 0.0009303673204 SCF= 12 Eeigen=-814.4752642209642 (Hartree) NormRD= 0.0001032563759 SCF= 13 Eeigen=-814.6570102867480 (Hartree) NormRD= 0.0000695252912 SCF= 14 Eeigen=-814.4097378897724 (Hartree) NormRD= 0.0001467293847 SCF= 15 Eeigen=-814.5261750277558 (Hartree) NormRD= 0.0000068642552 SCF= 16 Eeigen=-814.5524559381842 (Hartree) NormRD= 0.0000002455717 SCF= 17 Eeigen=-814.5573883911467 (Hartree) NormRD= 0.0000000193165 SCF= 18 Eeigen=-814.5585425213943 (Hartree) NormRD= 0.0000000046302 SCF= 19 Eeigen=-814.5584543303577 (Hartree) NormRD= 0.0000000017600 SCF= 20 Eeigen=-814.5585678875171 (Hartree) NormRD= 0.0000000002245 SCF= 21 Eeigen=-814.5586036834288 (Hartree) NormRD= 0.0000000000170 SCF= 22 Eeigen=-814.5586094284907 (Hartree) NormRD= 0.0000000000117 SCF= 23 Eeigen=-814.5586094936789 (Hartree) NormRD= 0.0000000000116 SCF= 24 Eeigen=-814.5586095166669 (Hartree) NormRD= 0.0000000000116 SCF= 25 Eeigen=-814.5586095396156 (Hartree) NormRD= 0.0000000000115 SCF= 26 Eeigen=-814.5586095625263 (Hartree) NormRD= 0.0000000000115 SCF= 27 Eeigen=-814.5586095853947 (Hartree) NormRD= 0.0000000000115 SCF= 28 Eeigen=-814.5586096082309 (Hartree) NormRD= 0.0000000000115 SCF= 29 Eeigen=-814.5586096310118 (Hartree) NormRD= 0.0000000000115 SCF= 30 Eeigen=-814.5586096537622 (Hartree) NormRD= 0.0000000000114 SCF= 31 Eeigen=-814.5586096764770 (Hartree) NormRD= 0.0000000000114 SCF= 32 Eeigen=-814.5586096991487 (Hartree) NormRD= 0.0000000000114 SCF= 33 Eeigen=-814.5586097217821 (Hartree) NormRD= 0.0000000000114 SCF= 34 Eeigen=-814.5586097443761 (Hartree) NormRD= 0.0000000000113 SCF= 35 Eeigen=-814.5586097669300 (Hartree) NormRD= 0.0000000000113 SCF= 36 Eeigen=-814.5586097894487 (Hartree) NormRD= 0.0000000000113 SCF= 37 Eeigen=-814.5586098119236 (Hartree) NormRD= 0.0000000000113 SCF= 38 Eeigen=-814.5586098343599 (Hartree) NormRD= 0.0000000000112 SCF= 39 Eeigen=-814.5586098567529 (Hartree) NormRD= 0.0000000000112 SCF= 40 Eeigen=-814.5586098791147 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.0770650977469 n= 2 l= 0 -32.8877983079070 n= 2 l= 1 -28.2317719697965 n= 3 l= 0 -3.6773595991037 n= 3 l= 1 -2.3554117403295 n= 3 l= 2 -0.2466370489547 n= 4 l= 0 -0.1256861325039 n= 4 l= 1 0.1010838663437 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -814.5586098791147 Ekin = 1405.3204137921648 EHart = 594.4738981036306 Exc = -57.0073145364844 Eec = -3333.3568035225567 Etot = Ekin + EHart + Exc + Eec Etot = -1390.5698061632456 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.12465859560314 l mu 0 1 0.75283785262202 l mu 0 2 2.05948124236256 l mu 0 3 3.57017429179249 l mu 0 4 5.40959952236625 l mu 1 0 -2.35084760231827 l mu 1 1 0.10365378518384 l mu 1 2 1.01383270308812 l mu 1 3 2.48342561157405 l mu 1 4 4.45559005662849 l mu 2 0 -0.24058462689739 l mu 2 1 0.49203140262099 l mu 2 2 1.54548934820684 l mu 2 3 3.12523286320197 l mu 2 4 5.23013713911877 l mu 3 0 0.77843499562103 l mu 3 1 1.88520621619437 l mu 3 2 3.43508743251933 l mu 3 3 5.40674853640790 l mu 3 4 7.75977979301458 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5