*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 0.80000 local.origin.ratio 4.20000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 OFF pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.1911369704648 (Hartree) NormRD= 0.0001532589489 SCF= 2 Eeigen= -0.2252744021679 (Hartree) NormRD= 0.0002064741176 SCF= 3 Eeigen= -0.2252571764990 (Hartree) NormRD= 0.0002059711347 SCF= 4 Eeigen= -0.2181636567684 (Hartree) NormRD= 0.0000517341119 SCF= 5 Eeigen= -0.2130428088873 (Hartree) NormRD= 0.0000057615739 SCF= 6 Eeigen= -0.2108285861736 (Hartree) NormRD= 0.0000004016630 SCF= 7 Eeigen= -0.2100943672492 (Hartree) NormRD= 0.0000000353608 SCF= 8 Eeigen= -0.2098917261915 (Hartree) NormRD= 0.0000000052682 SCF= 9 Eeigen= -0.2098469272066 (Hartree) NormRD= 0.0000000007725 SCF= 10 Eeigen= -0.2098366672414 (Hartree) NormRD= 0.0000000000977 SCF= 11 Eeigen= -0.2098347765559 (Hartree) NormRD= 0.0000000000233 SCF= 12 Eeigen= -0.2098346984485 (Hartree) NormRD= 0.0000000000210 SCF= 13 Eeigen= -0.2098346967290 (Hartree) NormRD= 0.0000000000210 SCF= 14 Eeigen= -0.2098346953344 (Hartree) NormRD= 0.0000000000209 SCF= 15 Eeigen= -0.2098346939413 (Hartree) NormRD= 0.0000000000209 SCF= 16 Eeigen= -0.2098346925497 (Hartree) NormRD= 0.0000000000209 SCF= 17 Eeigen= -0.2098346911595 (Hartree) NormRD= 0.0000000000208 SCF= 18 Eeigen= -0.2098346897708 (Hartree) NormRD= 0.0000000000208 SCF= 19 Eeigen= -0.2098346883836 (Hartree) NormRD= 0.0000000000207 SCF= 20 Eeigen= -0.2098346869978 (Hartree) NormRD= 0.0000000000207 SCF= 21 Eeigen= -0.2098346856134 (Hartree) NormRD= 0.0000000000207 SCF= 22 Eeigen= -0.2098346842306 (Hartree) NormRD= 0.0000000000206 SCF= 23 Eeigen= -0.2098346828491 (Hartree) NormRD= 0.0000000000206 SCF= 24 Eeigen= -0.2098346814692 (Hartree) NormRD= 0.0000000000205 SCF= 25 Eeigen= -0.2098346800906 (Hartree) NormRD= 0.0000000000205 SCF= 26 Eeigen= -0.2098346787136 (Hartree) NormRD= 0.0000000000205 SCF= 27 Eeigen= -0.2098346773380 (Hartree) NormRD= 0.0000000000204 SCF= 28 Eeigen= -0.2098346759638 (Hartree) NormRD= 0.0000000000204 SCF= 29 Eeigen= -0.2098346745911 (Hartree) NormRD= 0.0000000000203 SCF= 30 Eeigen= -0.2098346732198 (Hartree) NormRD= 0.0000000000203 SCF= 31 Eeigen= -0.2098346718499 (Hartree) NormRD= 0.0000000000203 SCF= 32 Eeigen= -0.2098346704815 (Hartree) NormRD= 0.0000000000202 SCF= 33 Eeigen= -0.2098346691146 (Hartree) NormRD= 0.0000000000202 SCF= 34 Eeigen= -0.2098346677491 (Hartree) NormRD= 0.0000000000201 SCF= 35 Eeigen= -0.2098346663850 (Hartree) NormRD= 0.0000000000201 SCF= 36 Eeigen= -0.2098346650223 (Hartree) NormRD= 0.0000000000201 SCF= 37 Eeigen= -0.2098346636611 (Hartree) NormRD= 0.0000000000200 SCF= 38 Eeigen= -0.2098346623013 (Hartree) NormRD= 0.0000000000200 SCF= 39 Eeigen= -0.2098346609430 (Hartree) NormRD= 0.0000000000200 SCF= 40 Eeigen= -0.2098346595861 (Hartree) NormRD= 0.0000000000199 SCF= 41 Eeigen= -0.2098346582306 (Hartree) NormRD= 0.0000000000199 SCF= 42 Eeigen= -0.2098346568765 (Hartree) NormRD= 0.0000000000198 SCF= 43 Eeigen= -0.2098346555238 (Hartree) NormRD= 0.0000000000198 SCF= 44 Eeigen= -0.2098346541726 (Hartree) NormRD= 0.0000000000198 SCF= 45 Eeigen= -0.2098346528228 (Hartree) NormRD= 0.0000000000197 SCF= 46 Eeigen= -0.2098346514744 (Hartree) NormRD= 0.0000000000197 SCF= 47 Eeigen= -0.2098346501275 (Hartree) NormRD= 0.0000000000197 SCF= 48 Eeigen= -0.2098346487819 (Hartree) NormRD= 0.0000000000196 SCF= 49 Eeigen= -0.2098346474378 (Hartree) NormRD= 0.0000000000196 SCF= 50 Eeigen= -0.2098346460951 (Hartree) NormRD= 0.0000000000195 SCF= 51 Eeigen= -0.2098346447537 (Hartree) NormRD= 0.0000000000195 SCF= 52 Eeigen= -0.2098346434138 (Hartree) NormRD= 0.0000000000195 SCF= 53 Eeigen= -0.2098346420754 (Hartree) NormRD= 0.0000000000194 SCF= 54 Eeigen= -0.2098346407383 (Hartree) NormRD= 0.0000000000194 SCF= 55 Eeigen= -0.2098346394026 (Hartree) NormRD= 0.0000000000194 SCF= 56 Eeigen= -0.2098346380683 (Hartree) NormRD= 0.0000000000193 SCF= 57 Eeigen= -0.2098346367355 (Hartree) NormRD= 0.0000000000193 SCF= 58 Eeigen= -0.2098346354040 (Hartree) NormRD= 0.0000000000192 SCF= 59 Eeigen= -0.2098346340739 (Hartree) NormRD= 0.0000000000192 SCF= 60 Eeigen= -0.2098346327453 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.2098346327453 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.2098346327453 Ekin = 0.4705550447887 EHart = 0.3026037993846 Exc = -0.2472158469954 Eec = -0.9635254008736 Etot = Ekin + EHart + Exc + Eec Etot = -0.4375824036957 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.20927750095555 l mu 0 1 0.40700023533511 l mu 0 2 1.39358911322499 l mu 0 3 2.82309952367980 l mu 0 4 4.68975001331016 l mu 1 0 0.25115849070329 l mu 1 1 1.01668232262054 l mu 1 2 2.22683868093117 l mu 1 3 3.87358039074091 l mu 1 4 5.95287970353250 l mu 2 0 0.57643439038635 l mu 2 1 1.57583821070126 l mu 2 2 3.01256840057080 l mu 2 3 4.88212953637318 l mu 2 4 7.18224477128807 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5