*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co5.5 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 2.015 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 5.50000 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=-824.6028050091934 (Hartree) NormRD= 6.0327507017020 SCF= 2 Eeigen=-823.4900848451322 (Hartree) NormRD= 5.7249377430493 SCF= 3 Eeigen=-823.1698635667524 (Hartree) NormRD= 5.4871849988047 SCF= 4 Eeigen=-819.8978117891215 (Hartree) NormRD= 2.6369999880196 SCF= 5 Eeigen=-858.8275547077878 (Hartree) NormRD= 5.1276274789177 SCF= 6 Eeigen=-840.7036403055132 (Hartree) NormRD= 1.5972255024734 SCF= 7 Eeigen=-817.2644759426624 (Hartree) NormRD= 0.1234869645126 SCF= 8 Eeigen=-815.7247733342399 (Hartree) NormRD= 0.0384693315552 SCF= 9 Eeigen=-815.8478528746462 (Hartree) NormRD= 0.0020870276306 SCF= 10 Eeigen=-815.3813186940669 (Hartree) NormRD= 0.0005875867720 SCF= 11 Eeigen=-815.8687745146318 (Hartree) NormRD= 0.0006170391826 SCF= 12 Eeigen=-815.5003605716913 (Hartree) NormRD= 0.0000320639618 SCF= 13 Eeigen=-815.5881611468042 (Hartree) NormRD= 0.0000030232739 SCF= 14 Eeigen=-815.5608951331872 (Hartree) NormRD= 0.0000006435832 SCF= 15 Eeigen=-815.5768771408905 (Hartree) NormRD= 0.0000003032872 SCF= 16 Eeigen=-815.5611322812430 (Hartree) NormRD= 0.0000006473820 SCF= 17 Eeigen=-815.5689871749928 (Hartree) NormRD= 0.0000000262006 SCF= 18 Eeigen=-815.5705994752825 (Hartree) NormRD= 0.0000000009017 SCF= 19 Eeigen=-815.5708085807835 (Hartree) NormRD= 0.0000000001784 SCF= 20 Eeigen=-815.5707047490691 (Hartree) NormRD= 0.0000000000835 SCF= 21 Eeigen=-815.5706970750126 (Hartree) NormRD= 0.0000000000759 SCF= 22 Eeigen=-815.5706965266380 (Hartree) NormRD= 0.0000000000753 SCF= 23 Eeigen=-815.5706963801836 (Hartree) NormRD= 0.0000000000752 SCF= 24 Eeigen=-815.5706962342019 (Hartree) NormRD= 0.0000000000750 SCF= 25 Eeigen=-815.5706960886974 (Hartree) NormRD= 0.0000000000749 SCF= 26 Eeigen=-815.5706959436814 (Hartree) NormRD= 0.0000000000747 SCF= 27 Eeigen=-815.5706957991243 (Hartree) NormRD= 0.0000000000745 SCF= 28 Eeigen=-815.5706956550433 (Hartree) NormRD= 0.0000000000744 SCF= 29 Eeigen=-815.5706955114362 (Hartree) NormRD= 0.0000000000742 SCF= 30 Eeigen=-815.5706953682958 (Hartree) NormRD= 0.0000000000741 SCF= 31 Eeigen=-815.5706952256276 (Hartree) NormRD= 0.0000000000739 SCF= 32 Eeigen=-815.5706950834177 (Hartree) NormRD= 0.0000000000738 SCF= 33 Eeigen=-815.5706949416813 (Hartree) NormRD= 0.0000000000736 SCF= 34 Eeigen=-815.5706948003995 (Hartree) NormRD= 0.0000000000735 SCF= 35 Eeigen=-815.5706946595807 (Hartree) NormRD= 0.0000000000733 SCF= 36 Eeigen=-815.5706945192278 (Hartree) NormRD= 0.0000000000732 SCF= 37 Eeigen=-815.5706943793311 (Hartree) NormRD= 0.0000000000730 SCF= 38 Eeigen=-815.5706942398939 (Hartree) NormRD= 0.0000000000729 SCF= 39 Eeigen=-815.5706941009103 (Hartree) NormRD= 0.0000000000727 SCF= 40 Eeigen=-815.5706939623767 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.3402235056647 n= 2 l= 0 -32.9218444186019 n= 2 l= 1 -28.2410458401760 n= 3 l= 0 -3.6864688186853 n= 3 l= 1 -2.3612305865280 n= 3 l= 2 -0.2516623776079 n= 4 l= 0 -0.1491626364967 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -815.5706939623767 Ekin = 1407.5612785027863 EHart = 594.3792679284036 Exc = -57.0105698680206 Eec = -3336.4149249546849 Etot = Ekin + EHart + Exc + Eec Etot = -1391.4849483915157 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.14832490076046 l mu 0 1 0.55960681783874 l mu 0 2 1.65121253205298 l mu 0 3 3.00123887187272 l mu 0 4 4.54335543090679 l mu 1 0 -2.35644290629328 l mu 1 1 0.05993955826434 l mu 1 2 0.77989291651456 l mu 1 3 1.95705962224431 l mu 1 4 3.55054494412789 l mu 2 0 -0.24480000877516 l mu 2 1 0.39520718521563 l mu 2 2 1.25800357099918 l mu 2 3 2.56479425241658 l mu 2 4 4.30804879611310 l mu 3 0 0.64046412772818 l mu 3 1 1.51558545074252 l mu 3 2 2.69944960755840 l mu 3 3 4.22544029217140 l mu 3 4 6.13388642448356 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5