*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na7.0 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 2.197 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 7.00000 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=-86.3721629005577 (Hartree) NormRD= 0.0014165445198 SCF= 2 Eeigen=-86.4212631771556 (Hartree) NormRD= 0.0005154473938 SCF= 3 Eeigen=-86.4200946941777 (Hartree) NormRD= 0.0005137690420 SCF= 4 Eeigen=-86.0611326534508 (Hartree) NormRD= 0.0001289115083 SCF= 5 Eeigen=-85.8378563306986 (Hartree) NormRD= 0.0000125045411 SCF= 6 Eeigen=-85.7590074004118 (Hartree) NormRD= 0.0000009559672 SCF= 7 Eeigen=-85.7382309840055 (Hartree) NormRD= 0.0000000901936 SCF= 8 Eeigen=-85.7363475669318 (Hartree) NormRD= 0.0000001116726 SCF= 9 Eeigen=-85.7348089859459 (Hartree) NormRD= 0.0000000209283 SCF= 10 Eeigen=-85.7339059369788 (Hartree) NormRD= 0.0000000017696 SCF= 11 Eeigen=-85.7337082009268 (Hartree) NormRD= 0.0000000005198 SCF= 12 Eeigen=-85.7336234553048 (Hartree) NormRD= 0.0000000000949 SCF= 13 Eeigen=-85.7335912214736 (Hartree) NormRD= 0.0000000000381 SCF= 14 Eeigen=-85.7335900175454 (Hartree) NormRD= 0.0000000000355 SCF= 15 Eeigen=-85.7335899729268 (Hartree) NormRD= 0.0000000000354 SCF= 16 Eeigen=-85.7335899380626 (Hartree) NormRD= 0.0000000000353 SCF= 17 Eeigen=-85.7335899032536 (Hartree) NormRD= 0.0000000000353 SCF= 18 Eeigen=-85.7335898684989 (Hartree) NormRD= 0.0000000000352 SCF= 19 Eeigen=-85.7335898337991 (Hartree) NormRD= 0.0000000000351 SCF= 20 Eeigen=-85.7335897991524 (Hartree) NormRD= 0.0000000000351 SCF= 21 Eeigen=-85.7335897645555 (Hartree) NormRD= 0.0000000000350 SCF= 22 Eeigen=-85.7335897300222 (Hartree) NormRD= 0.0000000000349 SCF= 23 Eeigen=-85.7335896955384 (Hartree) NormRD= 0.0000000000349 SCF= 24 Eeigen=-85.7335896611080 (Hartree) NormRD= 0.0000000000348 SCF= 25 Eeigen=-85.7335896267318 (Hartree) NormRD= 0.0000000000347 SCF= 26 Eeigen=-85.7335895924093 (Hartree) NormRD= 0.0000000000347 SCF= 27 Eeigen=-85.7335895581397 (Hartree) NormRD= 0.0000000000346 SCF= 28 Eeigen=-85.7335895239210 (Hartree) NormRD= 0.0000000000345 SCF= 29 Eeigen=-85.7335894897625 (Hartree) NormRD= 0.0000000000345 SCF= 30 Eeigen=-85.7335894556533 (Hartree) NormRD= 0.0000000000344 SCF= 31 Eeigen=-85.7335894215983 (Hartree) NormRD= 0.0000000000343 SCF= 32 Eeigen=-85.7335893875949 (Hartree) NormRD= 0.0000000000343 SCF= 33 Eeigen=-85.7335893536450 (Hartree) NormRD= 0.0000000000342 SCF= 34 Eeigen=-85.7335893197490 (Hartree) NormRD= 0.0000000000341 SCF= 35 Eeigen=-85.7335892859062 (Hartree) NormRD= 0.0000000000341 SCF= 36 Eeigen=-85.7335892521151 (Hartree) NormRD= 0.0000000000340 SCF= 37 Eeigen=-85.7335892183768 (Hartree) NormRD= 0.0000000000339 SCF= 38 Eeigen=-85.7335891846916 (Hartree) NormRD= 0.0000000000339 SCF= 39 Eeigen=-85.7335891510588 (Hartree) NormRD= 0.0000000000338 SCF= 40 Eeigen=-85.7335891174784 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7136027058703 n= 2 l= 0 -2.0402057526710 n= 2 l= 1 -1.0358411401886 n= 3 l= 0 -0.0688181686854 n= 3 l= 1 0.0469674501577 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -85.7335891174784 Ekin = 160.8916021116354 EHart = 80.0453781790958 Exc = -13.5411381469528 Eec = -388.8412656684624 Etot = Ekin + EHart + Exc + Eec Etot = -161.4454235246841 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.06847300318742 l mu 0 1 0.33599818705973 l mu 0 2 0.97106210681355 l mu 0 3 1.77431178226101 l mu 0 4 2.71650648256458 l mu 1 0 -1.03143907872119 l mu 1 1 0.05476829153968 l mu 1 2 0.49937267549434 l mu 1 3 1.21242138252355 l mu 1 4 2.18558715633363 l mu 2 0 0.20192974757985 l mu 2 1 0.67986849246982 l mu 2 2 1.38921028346265 l mu 2 3 2.31643165204420 l mu 2 4 3.42649681577334 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5