*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na6.0 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 2.079 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 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-86.3891410711583 (Hartree) NormRD= 0.0022338598309 SCF= 2 Eeigen=-86.4387496095860 (Hartree) NormRD= 0.0009346890170 SCF= 3 Eeigen=-86.4366923241011 (Hartree) NormRD= 0.0009315679841 SCF= 4 Eeigen=-85.8200850356812 (Hartree) NormRD= 0.0002787432068 SCF= 5 Eeigen=-85.4812569050998 (Hartree) NormRD= 0.0000147827141 SCF= 6 Eeigen=-85.3913640941528 (Hartree) NormRD= 0.0000007853353 SCF= 7 Eeigen=-85.3775838207183 (Hartree) NormRD= 0.0000000639640 SCF= 8 Eeigen=-85.3753830098769 (Hartree) NormRD= 0.0000000629037 SCF= 9 Eeigen=-85.3726299635759 (Hartree) NormRD= 0.0000000229611 SCF= 10 Eeigen=-85.3736113464714 (Hartree) NormRD= 0.0000000068369 SCF= 11 Eeigen=-85.3729095033425 (Hartree) NormRD= 0.0000000029313 SCF= 12 Eeigen=-85.3733475919724 (Hartree) NormRD= 0.0000000014943 SCF= 13 Eeigen=-85.3730160873376 (Hartree) NormRD= 0.0000000006716 SCF= 14 Eeigen=-85.3732256597665 (Hartree) NormRD= 0.0000000002683 SCF= 15 Eeigen=-85.3731356807992 (Hartree) NormRD= 0.0000000000028 SCF= 16 Eeigen=-85.3731381096568 (Hartree) NormRD= 0.0000000000014 SCF= 17 Eeigen=-85.3731381215348 (Hartree) NormRD= 0.0000000000014 SCF= 18 Eeigen=-85.3731381333886 (Hartree) NormRD= 0.0000000000014 SCF= 19 Eeigen=-85.3731381452178 (Hartree) NormRD= 0.0000000000014 SCF= 20 Eeigen=-85.3731381570234 (Hartree) NormRD= 0.0000000000014 SCF= 21 Eeigen=-85.3731381688036 (Hartree) NormRD= 0.0000000000014 SCF= 22 Eeigen=-85.3731381805610 (Hartree) NormRD= 0.0000000000013 SCF= 23 Eeigen=-85.3731381922925 (Hartree) NormRD= 0.0000000000013 SCF= 24 Eeigen=-85.3731382040018 (Hartree) NormRD= 0.0000000000013 SCF= 25 Eeigen=-85.3731382156869 (Hartree) NormRD= 0.0000000000013 SCF= 26 Eeigen=-85.3731382273472 (Hartree) NormRD= 0.0000000000013 SCF= 27 Eeigen=-85.3731382389838 (Hartree) NormRD= 0.0000000000013 SCF= 28 Eeigen=-85.3731382505968 (Hartree) NormRD= 0.0000000000013 SCF= 29 Eeigen=-85.3731382621865 (Hartree) NormRD= 0.0000000000013 SCF= 30 Eeigen=-85.3731382737517 (Hartree) NormRD= 0.0000000000013 SCF= 31 Eeigen=-85.3731382852937 (Hartree) NormRD= 0.0000000000013 SCF= 32 Eeigen=-85.3731382968129 (Hartree) NormRD= 0.0000000000013 SCF= 33 Eeigen=-85.3731383083067 (Hartree) NormRD= 0.0000000000013 SCF= 34 Eeigen=-85.3731383197784 (Hartree) NormRD= 0.0000000000013 SCF= 35 Eeigen=-85.3731383312256 (Hartree) NormRD= 0.0000000000013 SCF= 36 Eeigen=-85.3731383426501 (Hartree) NormRD= 0.0000000000013 SCF= 37 Eeigen=-85.3731383540509 (Hartree) NormRD= 0.0000000000013 SCF= 38 Eeigen=-85.3731383654291 (Hartree) NormRD= 0.0000000000013 SCF= 39 Eeigen=-85.3731383767833 (Hartree) NormRD= 0.0000000000013 SCF= 40 Eeigen=-85.3731383881133 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.6809881410965 n= 2 l= 0 -2.0097018824543 n= 2 l= 1 -1.0056699572729 n= 3 l= 0 -0.0268481533189 n= 3 l= 1 0.1113709585699 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -85.3731383881133 Ekin = 160.9950055434166 EHart = 80.3706347020278 Exc = -13.5625328684887 Eec = -389.2068085184717 Etot = Ekin + EHart + Exc + Eec Etot = -161.4037011415160 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.02637549184600 l mu 0 1 0.54781148130841 l mu 0 2 1.40947752425139 l mu 0 3 2.44669070441777 l mu 0 4 3.72381693536606 l mu 1 0 -1.00118414916990 l mu 1 1 0.12352972244714 l mu 1 2 0.76648536497053 l mu 1 3 1.78514702211313 l mu 1 4 3.16086655577162 l mu 2 0 0.30461311715666 l mu 2 1 0.97581559676094 l mu 2 2 1.96031883854603 l mu 2 3 3.20919829187672 l mu 2 4 4.67255479960156 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5