*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na11.0 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 2.565 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 11.00000 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=-86.3505424533883 (Hartree) NormRD= 0.0123889487950 SCF= 2 Eeigen=-86.3986540534366 (Hartree) NormRD= 0.0003490470648 SCF= 3 Eeigen=-86.3986247365418 (Hartree) NormRD= 0.0003477712960 SCF= 4 Eeigen=-86.3905701319109 (Hartree) NormRD= 0.0000895969264 SCF= 5 Eeigen=-86.3691637880980 (Hartree) NormRD= 0.0000151235762 SCF= 6 Eeigen=-86.3447484683136 (Hartree) NormRD= 0.0000029357769 SCF= 7 Eeigen=-86.3267403879113 (Hartree) NormRD= 0.0000004878102 SCF= 8 Eeigen=-86.3185156977181 (Hartree) NormRD= 0.0000000524770 SCF= 9 Eeigen=-86.3168617349282 (Hartree) NormRD= 0.0000000081408 SCF= 10 Eeigen=-86.3159868306075 (Hartree) NormRD= 0.0000000010784 SCF= 11 Eeigen=-86.3161493016372 (Hartree) NormRD= 0.0000000003841 SCF= 12 Eeigen=-86.3159768083239 (Hartree) NormRD= 0.0000000001851 SCF= 13 Eeigen=-86.3160189416078 (Hartree) NormRD= 0.0000000000278 SCF= 14 Eeigen=-86.3160218845420 (Hartree) NormRD= 0.0000000000220 SCF= 15 Eeigen=-86.3160219569753 (Hartree) NormRD= 0.0000000000218 SCF= 16 Eeigen=-86.3160220026469 (Hartree) NormRD= 0.0000000000218 SCF= 17 Eeigen=-86.3160220482255 (Hartree) NormRD= 0.0000000000217 SCF= 18 Eeigen=-86.3160220937138 (Hartree) NormRD= 0.0000000000216 SCF= 19 Eeigen=-86.3160221391095 (Hartree) NormRD= 0.0000000000215 SCF= 20 Eeigen=-86.3160221844144 (Hartree) NormRD= 0.0000000000214 SCF= 21 Eeigen=-86.3160222296271 (Hartree) NormRD= 0.0000000000213 SCF= 22 Eeigen=-86.3160222747493 (Hartree) NormRD= 0.0000000000213 SCF= 23 Eeigen=-86.3160223197801 (Hartree) NormRD= 0.0000000000212 SCF= 24 Eeigen=-86.3160223647211 (Hartree) NormRD= 0.0000000000211 SCF= 25 Eeigen=-86.3160224095712 (Hartree) NormRD= 0.0000000000210 SCF= 26 Eeigen=-86.3160224543310 (Hartree) NormRD= 0.0000000000209 SCF= 27 Eeigen=-86.3160224990000 (Hartree) NormRD= 0.0000000000209 SCF= 28 Eeigen=-86.3160225435795 (Hartree) NormRD= 0.0000000000208 SCF= 29 Eeigen=-86.3160225880696 (Hartree) NormRD= 0.0000000000207 SCF= 30 Eeigen=-86.3160226324693 (Hartree) NormRD= 0.0000000000206 SCF= 31 Eeigen=-86.3160226767796 (Hartree) NormRD= 0.0000000000205 SCF= 32 Eeigen=-86.3160227210013 (Hartree) NormRD= 0.0000000000205 SCF= 33 Eeigen=-86.3160227651340 (Hartree) NormRD= 0.0000000000204 SCF= 34 Eeigen=-86.3160228091769 (Hartree) NormRD= 0.0000000000203 SCF= 35 Eeigen=-86.3160228531314 (Hartree) NormRD= 0.0000000000202 SCF= 36 Eeigen=-86.3160228969973 (Hartree) NormRD= 0.0000000000201 SCF= 37 Eeigen=-86.3160229407752 (Hartree) NormRD= 0.0000000000201 SCF= 38 Eeigen=-86.3160229844649 (Hartree) NormRD= 0.0000000000200 SCF= 39 Eeigen=-86.3160230280667 (Hartree) NormRD= 0.0000000000199 SCF= 40 Eeigen=-86.3160230715805 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7681247842652 n= 2 l= 0 -2.0920856305631 n= 2 l= 1 -1.0872895997010 n= 3 l= 0 -0.1134864075070 n= 3 l= 1 -0.0302428799286 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -86.3160230715805 Ekin = 160.7681475464331 EHart = 79.4962052953318 Exc = -13.5080715073693 Eec = -388.2449574359662 Etot = Ekin + EHart + Exc + Eec Etot = -161.4886761015705 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.11326688723092 l mu 0 1 0.05647818018126 l mu 0 2 0.29077193059750 l mu 0 3 0.62194560533528 l mu 0 4 1.03890928363772 l mu 1 0 -1.08380976950173 l mu 1 1 -0.02706427172355 l mu 1 2 0.13110224395935 l mu 1 3 0.38644762810943 l mu 1 4 0.74187640225557 l mu 2 0 0.05433568755388 l mu 2 1 0.23242404786080 l mu 2 2 0.50219837865912 l mu 2 3 0.86283517780948 l mu 2 4 1.31365799217466 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5