*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co7.0 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 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 1.30000 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 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=-824.6116788279733 (Hartree) NormRD= 5.9963902302194 SCF= 2 Eeigen=-823.4989687043904 (Hartree) NormRD= 5.6913401287588 SCF= 3 Eeigen=-823.2068263644555 (Hartree) NormRD= 5.4547687839783 SCF= 4 Eeigen=-820.2335961462562 (Hartree) NormRD= 2.3738391471782 SCF= 5 Eeigen=-855.5723857415954 (Hartree) NormRD= 3.8136591442186 SCF= 6 Eeigen=-839.0148843944943 (Hartree) NormRD= 1.2922491372306 SCF= 7 Eeigen=-813.7876326798460 (Hartree) NormRD= 0.2770835603665 SCF= 8 Eeigen=-819.3008169977189 (Hartree) NormRD= 0.0315402312410 SCF= 9 Eeigen=-813.9809449121256 (Hartree) NormRD= 0.0552163732743 SCF= 10 Eeigen=-816.1539212759557 (Hartree) NormRD= 0.0028929922058 SCF= 11 Eeigen=-816.5952725954547 (Hartree) NormRD= 0.0003470518963 SCF= 12 Eeigen=-816.6903015923812 (Hartree) NormRD= 0.0001032159156 SCF= 13 Eeigen=-816.7072312509117 (Hartree) NormRD= 0.0000305807886 SCF= 14 Eeigen=-816.7108690252334 (Hartree) NormRD= 0.0000046779878 SCF= 15 Eeigen=-816.7200435602062 (Hartree) NormRD= 0.0000003527756 SCF= 16 Eeigen=-816.7164690319165 (Hartree) NormRD= 0.0000001118611 SCF= 17 Eeigen=-816.7264491669490 (Hartree) NormRD= 0.0000002246260 SCF= 18 Eeigen=-816.7214855605192 (Hartree) NormRD= 0.0000000029848 SCF= 19 Eeigen=-816.7210131359573 (Hartree) NormRD= 0.0000000024195 SCF= 20 Eeigen=-816.7201862060166 (Hartree) NormRD= 0.0000000012933 SCF= 21 Eeigen=-816.7211580545613 (Hartree) NormRD= 0.0000000023670 SCF= 22 Eeigen=-816.7206176690923 (Hartree) NormRD= 0.0000000000230 SCF= 23 Eeigen=-816.7205650380223 (Hartree) NormRD= 0.0000000000005 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.3881537625347 n= 2 l= 0 -32.9645665579200 n= 2 l= 1 -28.2837665707586 n= 3 l= 0 -3.7286874543845 n= 3 l= 1 -2.4034747389079 n= 3 l= 2 -0.2919762324756 n= 4 l= 0 -0.1952340015078 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -816.7205650380223 Ekin = 1407.3095225458803 EHart = 593.2861715156395 Exc = -56.9657790303687 Eec = -3335.1849632794783 Etot = Ekin + EHart + Exc + Eec Etot = -1391.5550482483272 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19455689140165 l mu 0 1 0.24016131150537 l mu 0 2 0.87714891837672 l mu 0 3 1.74584245060652 l mu 0 4 2.78076301188881 l mu 1 0 -2.39870071779580 l mu 1 1 -0.01695841517644 l mu 1 2 0.38797322397893 l mu 1 3 1.06123896980975 l mu 1 4 1.99298125956067 l mu 2 0 -0.28504965176912 l mu 2 1 0.21335764428403 l mu 2 2 0.70500755160508 l mu 2 3 1.45611003855157 l mu 2 4 2.46517503704457 l mu 3 0 0.38828805173625 l mu 3 1 0.92801745379029 l mu 3 2 1.66277475026390 l mu 3 3 2.59509439703164 l mu 3 4 3.73679074038080 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5