*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na9.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.398 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 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 3 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.33300 pcc.ratio.origin 11.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 4.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-86.3545681658934 (Hartree) NormRD= 0.0009713441152 SCF= 2 Eeigen=-86.4027009010269 (Hartree) NormRD= 0.0004044793450 SCF= 3 Eeigen=-86.4023595858140 (Hartree) NormRD= 0.0004024198917 SCF= 4 Eeigen=-86.3353335959020 (Hartree) NormRD= 0.0001059091166 SCF= 5 Eeigen=-86.2623227637101 (Hartree) NormRD= 0.0000205629471 SCF= 6 Eeigen=-86.2082365674099 (Hartree) NormRD= 0.0000032407581 SCF= 7 Eeigen=-86.1821774111546 (Hartree) NormRD= 0.0000002950457 SCF= 8 Eeigen=-86.1741879967225 (Hartree) NormRD= 0.0000571239895 SCF= 9 Eeigen=-86.1739958249651 (Hartree) NormRD= 0.0000567094036 SCF= 10 Eeigen=-86.1473062462072 (Hartree) NormRD= 0.0000128341494 SCF= 11 Eeigen=-86.1361286004548 (Hartree) NormRD= 0.0000013379757 SCF= 12 Eeigen=-86.1339144010361 (Hartree) NormRD= 0.0000000886327 SCF= 13 Eeigen=-86.1330671694928 (Hartree) NormRD= 0.0000000045871 SCF= 14 Eeigen=-86.1333132740555 (Hartree) NormRD= 0.0000000003044 SCF= 15 Eeigen=-86.1332541609700 (Hartree) NormRD= 0.0000000000355 SCF= 16 Eeigen=-86.1332622427843 (Hartree) NormRD= 0.0000000000177 SCF= 17 Eeigen=-86.1332624240630 (Hartree) NormRD= 0.0000000000173 SCF= 18 Eeigen=-86.1332624447634 (Hartree) NormRD= 0.0000000000173 SCF= 19 Eeigen=-86.1332624654352 (Hartree) NormRD= 0.0000000000173 SCF= 20 Eeigen=-86.1332624860783 (Hartree) NormRD= 0.0000000000172 SCF= 21 Eeigen=-86.1332625066930 (Hartree) NormRD= 0.0000000000172 SCF= 22 Eeigen=-86.1332625272797 (Hartree) NormRD= 0.0000000000171 SCF= 23 Eeigen=-86.1332625478378 (Hartree) NormRD= 0.0000000000171 SCF= 24 Eeigen=-86.1332625683673 (Hartree) NormRD= 0.0000000000171 SCF= 25 Eeigen=-86.1332625888690 (Hartree) NormRD= 0.0000000000170 SCF= 26 Eeigen=-86.1332626093426 (Hartree) NormRD= 0.0000000000170 SCF= 27 Eeigen=-86.1332626297878 (Hartree) NormRD= 0.0000000000169 SCF= 28 Eeigen=-86.1332626502045 (Hartree) NormRD= 0.0000000000169 SCF= 29 Eeigen=-86.1332626705942 (Hartree) NormRD= 0.0000000000169 SCF= 30 Eeigen=-86.1332626909547 (Hartree) NormRD= 0.0000000000168 SCF= 31 Eeigen=-86.1332627112873 (Hartree) NormRD= 0.0000000000168 SCF= 32 Eeigen=-86.1332627315932 (Hartree) NormRD= 0.0000000000168 SCF= 33 Eeigen=-86.1332627518705 (Hartree) NormRD= 0.0000000000167 SCF= 34 Eeigen=-86.1332627721200 (Hartree) NormRD= 0.0000000000167 SCF= 35 Eeigen=-86.1332627923419 (Hartree) NormRD= 0.0000000000166 SCF= 36 Eeigen=-86.1332628125359 (Hartree) NormRD= 0.0000000000166 SCF= 37 Eeigen=-86.1332628327019 (Hartree) NormRD= 0.0000000000166 SCF= 38 Eeigen=-86.1332628528407 (Hartree) NormRD= 0.0000000000165 SCF= 39 Eeigen=-86.1332628729513 (Hartree) NormRD= 0.0000000000165 SCF= 40 Eeigen=-86.1332628930350 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7507177126715 n= 2 l= 0 -2.0754815458480 n= 2 l= 1 -1.0708056394075 n= 3 l= 0 -0.1023562662034 n= 3 l= 1 -0.0097048128981 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -86.1332628930350 Ekin = 160.8008264771440 EHart = 79.6715046371674 Exc = -13.5183365251674 Eec = -388.4321241510905 Etot = Ekin + EHart + Exc + Eec Etot = -161.4781295619465 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.10211117176789 l mu 0 1 0.13652955956089 l mu 0 2 0.50521762897077 l mu 0 3 1.00819155753845 l mu 0 4 1.61702530876742 l mu 1 0 -1.06674909845674 l mu 1 1 -0.00531872265828 l mu 1 2 0.24205470945746 l mu 1 3 0.64364211656364 l mu 1 4 1.19802517862104 l mu 2 0 0.09943061304195 l mu 2 1 0.37544770754198 l mu 2 2 0.78902578699249 l mu 2 3 1.33989579308995 l mu 2 4 2.02223831343271 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5