*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg9.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 12 max.ocupied.N 3 total.electron 12.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.398 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 2.00000 local.origin.ratio 2.00000 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 0.32100 pcc.ratio.origin 1.50000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-108.8217192258945 (Hartree) NormRD= 0.0013463645055 SCF= 2 Eeigen=-108.8337656727566 (Hartree) NormRD= 0.0003815289164 SCF= 3 Eeigen=-108.8333942851356 (Hartree) NormRD= 0.0003801207423 SCF= 4 Eeigen=-108.7329166514973 (Hartree) NormRD= 0.0000965933377 SCF= 5 Eeigen=-108.6567996759532 (Hartree) NormRD= 0.0000129311618 SCF= 6 Eeigen=-108.6215079116669 (Hartree) NormRD= 0.0000013389432 SCF= 7 Eeigen=-108.6098889549432 (Hartree) NormRD= 0.0000001286758 SCF= 8 Eeigen=-108.6071633494050 (Hartree) NormRD= 0.0000000101846 SCF= 9 Eeigen=-108.6069521619468 (Hartree) NormRD= 0.0000000022728 SCF= 10 Eeigen=-108.6065936414120 (Hartree) NormRD= 0.0000000004049 SCF= 11 Eeigen=-108.6067460005499 (Hartree) NormRD= 0.0000000000787 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -46.0220483602784 n= 2 l= 0 -2.9208068369009 n= 2 l= 1 -1.7331966471924 n= 3 l= 0 -0.1808914675477 n= 3 l= 1 -0.0478007606854 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -108.6067460005499 Ekin = 198.3524324157900 EHart = 95.6027106046991 Exc = -15.4493317796578 Eec = -477.7626182974306 Etot = Ekin + EHart + Exc + Eec Etot = -199.2568070565993 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.18046663116081 l mu 0 1 0.09407663626065 l mu 0 2 0.44541467107468 l mu 0 3 0.93856547503932 l mu 0 4 1.54567787383415 l mu 1 0 -1.72764449958200 l mu 1 1 -0.04123498111164 l mu 1 2 0.19360145186974 l mu 1 3 0.57473917861025 l mu 1 4 1.10857555202656 l mu 2 0 0.09400746636625 l mu 2 1 0.34779310323409 l mu 2 2 0.74674333659782 l mu 2 3 1.28717025319667 l mu 2 4 1.96324152341813 l mu 3 0 0.22328215377952 l mu 3 1 0.55514298866687 l mu 3 2 1.02271924624119 l mu 3 3 1.62633475435177 l mu 3 4 2.36695288302228 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5