*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co6.0 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 2.079 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 6.00000 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=-813.9921649087308 (Hartree) NormRD= 0.0372969985985 SCF= 2 Eeigen=-812.9105388410320 (Hartree) NormRD= 0.0227465519949 SCF= 3 Eeigen=-812.8884559213474 (Hartree) NormRD= 0.0223930079276 SCF= 4 Eeigen=-811.4742501698272 (Hartree) NormRD= 0.0075037321139 SCF= 5 Eeigen=-810.2666641993405 (Hartree) NormRD= 0.0031085037303 SCF= 6 Eeigen=-809.5374826522917 (Hartree) NormRD= 0.0013348278386 SCF= 7 Eeigen=-809.5051252872378 (Hartree) NormRD= 0.0001082320334 SCF= 8 Eeigen=-809.1544255303166 (Hartree) NormRD= 0.0002131809135 SCF= 9 Eeigen=-809.3026711239321 (Hartree) NormRD= 0.0000062493465 SCF= 10 Eeigen=-809.3276068202705 (Hartree) NormRD= 0.0000002622775 SCF= 11 Eeigen=-809.3307425244483 (Hartree) NormRD= 0.0000000871977 SCF= 12 Eeigen=-809.3314446960105 (Hartree) NormRD= 0.0000000297908 SCF= 13 Eeigen=-809.3288660202295 (Hartree) NormRD= 0.0000000084930 SCF= 14 Eeigen=-809.3307459145481 (Hartree) NormRD= 0.0000000101537 SCF= 15 Eeigen=-809.3293666255615 (Hartree) NormRD= 0.0000000002140 SCF= 16 Eeigen=-809.3295372571928 (Hartree) NormRD= 0.0000000000333 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -275.7273264039497 n= 2 l= 0 -32.4010810982471 n= 2 l= 1 -28.1742767816484 n= 3 l= 0 -3.6481528379224 n= 3 l= 1 -2.3944885111820 n= 3 l= 2 -0.3119326101797 n= 4 l= 0 -0.1854106843030 n= 4 l= 1 0.0051141355887 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -809.3295372571928 Ekin = 1375.6660321004556 EHart = 589.9323003675605 Exc = -56.5045588368338 Eec = -3290.0565028754991 Etot = Ekin + EHart + Exc + Eec Etot = -1380.9627292443170 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.18481630663373 l mu 0 1 0.40165889467850 l mu 0 2 1.27735916639949 l mu 0 3 2.34992344049312 l mu 0 4 3.62332910422463 l mu 1 0 -2.38790515337554 l mu 1 1 0.02302988568627 l mu 1 2 0.62730727434858 l mu 1 3 1.62081596226981 l mu 1 4 2.96002254521761 l mu 2 0 -0.30450405531663 l mu 2 1 0.30625085281732 l mu 2 2 1.04529115041494 l mu 2 3 2.18057430023813 l mu 2 4 3.68069460872099 l mu 3 0 0.52235613489924 l mu 3 1 1.28472540492729 l mu 3 2 2.35434468870007 l mu 3 3 3.70401513640321 l mu 3 4 5.28115351922250 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5