*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co8.0R 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 -7.000 grid.xmax 2.303 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 1.40000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 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=-823.8077303547583 (Hartree) NormRD= 5.3154087041808 SCF= 2 Eeigen=-822.6952115706052 (Hartree) NormRD= 5.0264110894230 SCF= 3 Eeigen=-822.4745184331781 (Hartree) NormRD= 4.8308281041489 SCF= 4 Eeigen=-819.7630268555081 (Hartree) NormRD= 1.1157712490931 SCF= 5 Eeigen=-821.1361511570875 (Hartree) NormRD= 0.3542696471913 SCF= 6 Eeigen=-813.5195623287754 (Hartree) NormRD= 0.1232616673986 SCF= 7 Eeigen=-824.3232227896938 (Hartree) NormRD= 0.2510464948565 SCF= 8 Eeigen=-819.2108233573809 (Hartree) NormRD= 0.0147137129120 SCF= 9 Eeigen=-817.8051251162768 (Hartree) NormRD= 0.0003142525641 SCF= 10 Eeigen=-817.5765410052090 (Hartree) NormRD= 0.0000542455742 SCF= 11 Eeigen=-817.5407387608641 (Hartree) NormRD= 0.0000249645808 SCF= 12 Eeigen=-817.5420717819193 (Hartree) NormRD= 0.0000022582161 SCF= 13 Eeigen=-817.5380590506238 (Hartree) NormRD= 0.0000002295862 SCF= 14 Eeigen=-817.5445470825078 (Hartree) NormRD= 0.0000000832236 SCF= 15 Eeigen=-817.5361884736741 (Hartree) NormRD= 0.0000001673971 SCF= 16 Eeigen=-817.5404295888125 (Hartree) NormRD= 0.0000000052659 SCF= 17 Eeigen=-817.5412073030525 (Hartree) NormRD= 0.0000000001368 SCF= 18 Eeigen=-817.5412863617872 (Hartree) NormRD= 0.0000000000576 SCF= 19 Eeigen=-817.5412757383982 (Hartree) NormRD= 0.0000000000504 SCF= 20 Eeigen=-817.5412751973386 (Hartree) NormRD= 0.0000000000500 SCF= 21 Eeigen=-817.5412749552536 (Hartree) NormRD= 0.0000000000498 SCF= 22 Eeigen=-817.5412747139036 (Hartree) NormRD= 0.0000000000497 SCF= 23 Eeigen=-817.5412744732829 (Hartree) NormRD= 0.0000000000495 SCF= 24 Eeigen=-817.5412742333942 (Hartree) NormRD= 0.0000000000494 SCF= 25 Eeigen=-817.5412739942243 (Hartree) NormRD= 0.0000000000492 SCF= 26 Eeigen=-817.5412737557762 (Hartree) NormRD= 0.0000000000490 SCF= 27 Eeigen=-817.5412735180577 (Hartree) NormRD= 0.0000000000489 SCF= 28 Eeigen=-817.5412732810466 (Hartree) NormRD= 0.0000000000487 SCF= 29 Eeigen=-817.5412730447604 (Hartree) NormRD= 0.0000000000486 SCF= 30 Eeigen=-817.5412728091882 (Hartree) NormRD= 0.0000000000484 SCF= 31 Eeigen=-817.5412725743211 (Hartree) NormRD= 0.0000000000483 SCF= 32 Eeigen=-817.5412723401655 (Hartree) NormRD= 0.0000000000481 SCF= 33 Eeigen=-817.5412721067240 (Hartree) NormRD= 0.0000000000480 SCF= 34 Eeigen=-817.5412718739798 (Hartree) NormRD= 0.0000000000478 SCF= 35 Eeigen=-817.5412716419463 (Hartree) NormRD= 0.0000000000477 SCF= 36 Eeigen=-817.5412714106051 (Hartree) NormRD= 0.0000000000475 SCF= 37 Eeigen=-817.5412711799715 (Hartree) NormRD= 0.0000000000474 SCF= 38 Eeigen=-817.5412709500317 (Hartree) NormRD= 0.0000000000472 SCF= 39 Eeigen=-817.5412707207814 (Hartree) NormRD= 0.0000000000471 SCF= 40 Eeigen=-817.5412704922331 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.1991112822958 n= 2 l= 0 -32.9974335295530 n= 2 l= 1 -28.3417402607979 n= 3 l= 0 -3.7853167042423 n= 3 l= 1 -2.4634162363421 n= 3 l= 2 -0.3502762321299 n= 4 l= 0 -0.2341124372389 n= 4 l= 1 -0.0605624150628 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -817.5412704922331 Ekin = 1404.6993978943347 EHart = 591.6603859314770 Exc = -56.8966846302173 Eec = -3330.2343951616026 Etot = Ekin + EHart + Exc + Eec Etot = -1390.7712959660082 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.23336958888479 l mu 0 1 0.12489305845349 l mu 0 2 0.58963436365218 l mu 0 3 1.24313774769163 l mu 0 4 2.04529284663991 l mu 1 0 -2.45914983999303 l mu 1 1 -0.05939347952116 l mu 1 2 0.24173488842135 l mu 1 3 0.73595563162887 l mu 1 4 1.42769120284585 l mu 2 0 -0.34488764387550 l mu 2 1 0.13564885906963 l mu 2 2 0.49202235465780 l mu 2 3 1.03922494858495 l mu 2 4 1.77357385836957 l mu 3 0 0.28004144083840 l mu 3 1 0.69256138027932 l mu 3 2 1.26658682964633 l mu 3 3 2.00866730310454 l mu 3 4 2.92120755423522 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5