*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co6.0 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 2.079 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 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=-824.6057794301402 (Hartree) NormRD= 6.0144691750930 SCF= 2 Eeigen=-823.4923960084719 (Hartree) NormRD= 5.7082725923956 SCF= 3 Eeigen=-823.1857864735882 (Hartree) NormRD= 5.4707548646084 SCF= 4 Eeigen=-820.0586697360552 (Hartree) NormRD= 2.5141666456639 SCF= 5 Eeigen=-857.3014162763294 (Hartree) NormRD= 4.3176464405272 SCF= 6 Eeigen=-840.0255369737922 (Hartree) NormRD= 1.4606783817984 SCF= 7 Eeigen=-814.5701858531993 (Hartree) NormRD= 0.2255363543280 SCF= 8 Eeigen=-817.4353363185185 (Hartree) NormRD= 0.0116223074095 SCF= 9 Eeigen=-815.2961331228340 (Hartree) NormRD= 0.0096504031984 SCF= 10 Eeigen=-817.4042502760799 (Hartree) NormRD= 0.0111139044485 SCF= 11 Eeigen=-815.9060656304896 (Hartree) NormRD= 0.0003037681693 SCF= 12 Eeigen=-816.1581518897574 (Hartree) NormRD= 0.0000183518925 SCF= 13 Eeigen=-816.1047945671789 (Hartree) NormRD= 0.0000033383522 SCF= 14 Eeigen=-816.1268302629607 (Hartree) NormRD= 0.0000007632286 SCF= 15 Eeigen=-816.1138120154857 (Hartree) NormRD= 0.0000004943884 SCF= 16 Eeigen=-816.1352342686524 (Hartree) NormRD= 0.0000010550192 SCF= 17 Eeigen=-816.1250170791038 (Hartree) NormRD= 0.0000000288357 SCF= 18 Eeigen=-816.1233777928680 (Hartree) NormRD= 0.0000000048144 SCF= 19 Eeigen=-816.1226772261630 (Hartree) NormRD= 0.0000000009030 SCF= 20 Eeigen=-816.1225282140272 (Hartree) NormRD= 0.0000000003210 SCF= 21 Eeigen=-816.1225051563689 (Hartree) NormRD= 0.0000000001291 SCF= 22 Eeigen=-816.1225039444587 (Hartree) NormRD= 0.0000000000999 SCF= 23 Eeigen=-816.1225038078679 (Hartree) NormRD= 0.0000000000968 SCF= 24 Eeigen=-816.1225037944881 (Hartree) NormRD= 0.0000000000965 SCF= 25 Eeigen=-816.1225037852756 (Hartree) NormRD= 0.0000000000963 SCF= 26 Eeigen=-816.1225037760730 (Hartree) NormRD= 0.0000000000961 SCF= 27 Eeigen=-816.1225037668806 (Hartree) NormRD= 0.0000000000959 SCF= 28 Eeigen=-816.1225037577002 (Hartree) NormRD= 0.0000000000957 SCF= 29 Eeigen=-816.1225037485302 (Hartree) NormRD= 0.0000000000955 SCF= 30 Eeigen=-816.1225037393784 (Hartree) NormRD= 0.0000000000953 SCF= 31 Eeigen=-816.1225037302373 (Hartree) NormRD= 0.0000000000950 SCF= 32 Eeigen=-816.1225037211046 (Hartree) NormRD= 0.0000000000948 SCF= 33 Eeigen=-816.1225037119866 (Hartree) NormRD= 0.0000000000946 SCF= 34 Eeigen=-816.1225037028817 (Hartree) NormRD= 0.0000000000944 SCF= 35 Eeigen=-816.1225036937914 (Hartree) NormRD= 0.0000000000942 SCF= 36 Eeigen=-816.1225036847092 (Hartree) NormRD= 0.0000000000940 SCF= 37 Eeigen=-816.1225036756446 (Hartree) NormRD= 0.0000000000938 SCF= 38 Eeigen=-816.1225036665845 (Hartree) NormRD= 0.0000000000936 SCF= 39 Eeigen=-816.1225036575426 (Hartree) NormRD= 0.0000000000934 SCF= 40 Eeigen=-816.1225036485107 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.3628383666149 n= 2 l= 0 -32.9423774649008 n= 2 l= 1 -28.2615991059870 n= 3 l= 0 -3.7066771721682 n= 3 l= 1 -2.3814084110764 n= 3 l= 2 -0.2709060607813 n= 4 l= 0 -0.1721650566463 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -816.1225036485107 Ekin = 1407.4342902410172 EHart = 593.8545384812253 Exc = -56.9885435567258 Eec = -3335.8188137170891 Etot = Ekin + EHart + Exc + Eec Etot = -1391.5185285515724 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.17140805898317 l mu 0 1 0.41534313563395 l mu 0 2 1.31924736249813 l mu 0 3 2.48455267307090 l mu 0 4 3.81570908937515 l mu 1 0 -2.37661558307612 l mu 1 1 0.02331570528915 l mu 1 2 0.60617858576172 l mu 1 3 1.56842457028195 l mu 1 4 2.88180899045923 l mu 2 0 -0.26401310966840 l mu 2 1 0.31464172642598 l mu 2 2 1.01796339539129 l mu 2 3 2.08598416273973 l mu 2 4 3.51631789571719 l mu 3 0 0.53351571564254 l mu 3 1 1.26916199528942 l mu 3 2 2.26504050265764 l mu 3 3 3.53850744670402 l mu 3 4 5.11808262937629 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5