*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co4.5 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 1.872 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 4.50000 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=-824.5876912399907 (Hartree) NormRD= 6.1125315309140 SCF= 2 Eeigen=-823.4717620489961 (Hartree) NormRD= 5.8005691906063 SCF= 3 Eeigen=-823.0921534422569 (Hartree) NormRD= 5.5582820847828 SCF= 4 Eeigen=-819.1936567350343 (Hartree) NormRD= 3.1281328313346 SCF= 5 Eeigen=-864.0075291194432 (Hartree) NormRD= 8.6839331036375 SCF= 6 Eeigen=-843.7823355947606 (Hartree) NormRD= 2.2512681419824 SCF= 7 Eeigen=-824.1418441654840 (Hartree) NormRD= 0.2437962030754 SCF= 8 Eeigen=-816.0578254576423 (Hartree) NormRD= 0.0630569744162 SCF= 9 Eeigen=-813.8300413618421 (Hartree) NormRD= 0.0257946645818 SCF= 10 Eeigen=-813.8934077476728 (Hartree) NormRD= 0.0012743071961 SCF= 11 Eeigen=-812.9390254080080 (Hartree) NormRD= 0.0014653223181 SCF= 12 Eeigen=-813.4286358587539 (Hartree) NormRD= 0.0000175086213 SCF= 13 Eeigen=-813.3793780629111 (Hartree) NormRD= 0.0000029349931 SCF= 14 Eeigen=-813.3799145724231 (Hartree) NormRD= 0.0000007665989 SCF= 15 Eeigen=-813.3748238010230 (Hartree) NormRD= 0.0000001040013 SCF= 16 Eeigen=-813.3755263836177 (Hartree) NormRD= 0.0000000132118 SCF= 17 Eeigen=-813.3729313802817 (Hartree) NormRD= 0.0000000117460 SCF= 18 Eeigen=-813.3760512964802 (Hartree) NormRD= 0.0000000230471 SCF= 19 Eeigen=-813.3745413409836 (Hartree) NormRD= 0.0000000007886 SCF= 20 Eeigen=-813.3742526788839 (Hartree) NormRD= 0.0000000000224 SCF= 21 Eeigen=-813.3742164869562 (Hartree) NormRD= 0.0000000000041 SCF= 22 Eeigen=-813.3742161807463 (Hartree) NormRD= 0.0000000000040 SCF= 23 Eeigen=-813.3742161195477 (Hartree) NormRD= 0.0000000000040 SCF= 24 Eeigen=-813.3742160585300 (Hartree) NormRD= 0.0000000000039 SCF= 25 Eeigen=-813.3742159976832 (Hartree) NormRD= 0.0000000000039 SCF= 26 Eeigen=-813.3742159370182 (Hartree) NormRD= 0.0000000000039 SCF= 27 Eeigen=-813.3742158765374 (Hartree) NormRD= 0.0000000000039 SCF= 28 Eeigen=-813.3742158162319 (Hartree) NormRD= 0.0000000000039 SCF= 29 Eeigen=-813.3742157561035 (Hartree) NormRD= 0.0000000000038 SCF= 30 Eeigen=-813.3742156961528 (Hartree) NormRD= 0.0000000000038 SCF= 31 Eeigen=-813.3742156363750 (Hartree) NormRD= 0.0000000000038 SCF= 32 Eeigen=-813.3742155767864 (Hartree) NormRD= 0.0000000000038 SCF= 33 Eeigen=-813.3742155173543 (Hartree) NormRD= 0.0000000000038 SCF= 34 Eeigen=-813.3742154581065 (Hartree) NormRD= 0.0000000000038 SCF= 35 Eeigen=-813.3742153990311 (Hartree) NormRD= 0.0000000000037 SCF= 36 Eeigen=-813.3742153401287 (Hartree) NormRD= 0.0000000000037 SCF= 37 Eeigen=-813.3742152813995 (Hartree) NormRD= 0.0000000000037 SCF= 38 Eeigen=-813.3742152228541 (Hartree) NormRD= 0.0000000000037 SCF= 39 Eeigen=-813.3742151644643 (Hartree) NormRD= 0.0000000000037 SCF= 40 Eeigen=-813.3742151062522 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.2517622258446 n= 2 l= 0 -32.8392021904841 n= 2 l= 1 -28.1582457189453 n= 3 l= 0 -3.6074132335012 n= 3 l= 1 -2.2827319047360 n= 3 l= 2 -0.1767280735857 n= 4 l= 0 -0.0472487747022 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -813.3742151062522 Ekin = 1408.1539686146948 EHart = 596.4464997853736 Exc = -57.1038743644091 Eec = -3338.8252668948908 Etot = Ekin + EHart + Exc + Eec Etot = -1391.3286728592316 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.04607023031311 l mu 0 1 1.07885101654261 l mu 0 2 2.69185227108623 l mu 0 3 4.53756668533029 l mu 0 4 6.85290026534144 l mu 1 0 -2.27798880081297 l mu 1 1 0.20746643070607 l mu 1 2 1.39125722038395 l mu 1 3 3.26282754984676 l mu 1 4 5.74546701876967 l mu 2 0 -0.16991713356681 l mu 2 1 0.67966332535247 l mu 2 2 2.07453849354023 l mu 2 3 4.16982246911218 l mu 2 4 6.90369792537008 l mu 3 0 0.98128451404464 l mu 3 1 2.28533447818978 l mu 3 2 4.06782521369919 l mu 3 3 6.42843805148023 l mu 3 4 9.41694411483760 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5