*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co5.0 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 -7.500 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 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 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=-824.5990836808301 (Hartree) NormRD= 6.0621811840183 SCF= 2 Eeigen=-823.4852362884666 (Hartree) NormRD= 5.7528165447924 SCF= 3 Eeigen=-823.1423025341160 (Hartree) NormRD= 5.5135301749243 SCF= 4 Eeigen=-819.6301325161841 (Hartree) NormRD= 2.8312448912855 SCF= 5 Eeigen=-861.0288923369085 (Hartree) NormRD= 6.4252975254152 SCF= 6 Eeigen=-841.9206000254162 (Hartree) NormRD= 1.8410478966541 SCF= 7 Eeigen=-820.2868110810060 (Hartree) NormRD= 0.1114809973820 SCF= 8 Eeigen=-815.4187278674914 (Hartree) NormRD= 0.0594360807906 SCF= 9 Eeigen=-814.9023766809285 (Hartree) NormRD= 0.0014784155904 SCF= 10 Eeigen=-814.6007813168001 (Hartree) NormRD= 0.0001118008578 SCF= 11 Eeigen=-814.8929366269875 (Hartree) NormRD= 0.0002070340724 SCF= 12 Eeigen=-814.7407991431180 (Hartree) NormRD= 0.0000037810162 SCF= 13 Eeigen=-814.7202890673032 (Hartree) NormRD= 0.0000001297299 SCF= 14 Eeigen=-814.7180176791867 (Hartree) NormRD= 0.0000000449489 SCF= 15 Eeigen=-814.7182714072175 (Hartree) NormRD= 0.0000000129047 SCF= 16 Eeigen=-814.7180808038165 (Hartree) NormRD= 0.0000000020454 SCF= 17 Eeigen=-814.7186062597438 (Hartree) NormRD= 0.0000000004754 SCF= 18 Eeigen=-814.7180407072169 (Hartree) NormRD= 0.0000000008748 SCF= 19 Eeigen=-814.7183559630457 (Hartree) NormRD= 0.0000000000171 SCF= 20 Eeigen=-814.7183926333164 (Hartree) NormRD= 0.0000000000023 SCF= 21 Eeigen=-814.7183927986587 (Hartree) NormRD= 0.0000000000023 SCF= 22 Eeigen=-814.7183928374648 (Hartree) NormRD= 0.0000000000022 SCF= 23 Eeigen=-814.7183928761684 (Hartree) NormRD= 0.0000000000022 SCF= 24 Eeigen=-814.7183929147633 (Hartree) NormRD= 0.0000000000022 SCF= 25 Eeigen=-814.7183929532519 (Hartree) NormRD= 0.0000000000022 SCF= 26 Eeigen=-814.7183929916309 (Hartree) NormRD= 0.0000000000022 SCF= 27 Eeigen=-814.7183930299065 (Hartree) NormRD= 0.0000000000022 SCF= 28 Eeigen=-814.7183930680740 (Hartree) NormRD= 0.0000000000022 SCF= 29 Eeigen=-814.7183931061342 (Hartree) NormRD= 0.0000000000022 SCF= 30 Eeigen=-814.7183931440949 (Hartree) NormRD= 0.0000000000022 SCF= 31 Eeigen=-814.7183931819470 (Hartree) NormRD= 0.0000000000022 SCF= 32 Eeigen=-814.7183932196916 (Hartree) NormRD= 0.0000000000022 SCF= 33 Eeigen=-814.7183932573332 (Hartree) NormRD= 0.0000000000022 SCF= 34 Eeigen=-814.7183932948709 (Hartree) NormRD= 0.0000000000022 SCF= 35 Eeigen=-814.7183933323072 (Hartree) NormRD= 0.0000000000021 SCF= 36 Eeigen=-814.7183933696375 (Hartree) NormRD= 0.0000000000021 SCF= 37 Eeigen=-814.7183934068639 (Hartree) NormRD= 0.0000000000021 SCF= 38 Eeigen=-814.7183934439903 (Hartree) NormRD= 0.0000000000021 SCF= 39 Eeigen=-814.7183934810143 (Hartree) NormRD= 0.0000000000021 SCF= 40 Eeigen=-814.7183935179322 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.3057356027462 n= 2 l= 0 -32.8899475927292 n= 2 l= 1 -28.2090939742331 n= 3 l= 0 -3.6555295435183 n= 3 l= 1 -2.3304378244242 n= 3 l= 2 -0.2223099640383 n= 4 l= 0 -0.1113037498667 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -814.7183935179322 Ekin = 1407.7767690799651 EHart = 595.1857609879706 Exc = -57.0458899878584 Eec = -3337.3454458048623 Etot = Ekin + EHart + Exc + Eec Etot = -1391.4288057247850 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.11033638378226 l mu 0 1 0.76853095566988 l mu 0 2 2.09508423405081 l mu 0 3 3.66111762963212 l mu 0 4 5.51118379978276 l mu 1 0 -2.32566481447246 l mu 1 1 0.11670942007746 l mu 1 2 1.02719910109406 l mu 1 3 2.49484177660508 l mu 1 4 4.46287001685698 l mu 2 0 -0.21548016376551 l mu 2 1 0.51002192122000 l mu 2 2 1.59200220922342 l mu 2 3 3.22580417626995 l mu 2 4 5.38875758723833 l mu 3 0 0.78380284937924 l mu 3 1 1.84151773359372 l mu 3 2 3.27586203058094 l mu 3 3 5.14661112915134 l mu 3 4 7.50458649686257 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5