*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg7.0 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 2.197 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 7.00000 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=-108.8134134475789 (Hartree) NormRD= 0.0098684846213 SCF= 2 Eeigen=-108.8272383479037 (Hartree) NormRD= 0.0086461810935 SCF= 3 Eeigen=-108.8272258203171 (Hartree) NormRD= 0.0085041767327 SCF= 4 Eeigen=-108.8259670118157 (Hartree) NormRD= 0.0021172159370 SCF= 5 Eeigen=-108.8005458024099 (Hartree) NormRD= 0.0002387921684 SCF= 6 Eeigen=-108.7830293111273 (Hartree) NormRD= 0.0074885725659 SCF= 7 Eeigen=-108.7673577834229 (Hartree) NormRD= 0.0071476391239 SCF= 8 Eeigen=-108.4337696075454 (Hartree) NormRD= 0.0024537568552 SCF= 9 Eeigen=-108.7854850768191 (Hartree) NormRD= 0.0064367077592 SCF= 10 Eeigen=-108.6360702472060 (Hartree) NormRD= 0.0039598261336 SCF= 11 Eeigen=-108.3625265573787 (Hartree) NormRD= 0.0008089515281 SCF= 12 Eeigen=-108.2783690883527 (Hartree) NormRD= 0.0000796855514 SCF= 13 Eeigen=-108.2633869827146 (Hartree) NormRD= 0.0000046714635 SCF= 14 Eeigen=-108.2632955164603 (Hartree) NormRD= 0.0000001949142 SCF= 15 Eeigen=-108.2637747288021 (Hartree) NormRD= 0.0000000080597 SCF= 16 Eeigen=-108.2639231265340 (Hartree) NormRD= 0.0000000003445 SCF= 17 Eeigen=-108.2639846071138 (Hartree) NormRD= 0.0000000000141 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -45.9907007072749 n= 2 l= 0 -2.8915980340698 n= 2 l= 1 -1.7041197985610 n= 3 l= 0 -0.1594098845566 n= 3 l= 1 -0.0122384310406 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -108.2639846071138 Ekin = 198.4448321197693 EHart = 95.9309315976320 Exc = -15.4725793945727 Eec = -478.1383533493981 Etot = Ekin + EHart + Exc + Eec Etot = -199.2351690265694 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.15892587259068 l mu 0 1 0.25361548489232 l mu 0 2 0.87129336682792 l mu 0 3 1.67482955737020 l mu 0 4 2.62295250545743 l mu 1 0 -1.69689543814814 l mu 1 1 -0.00319864495018 l mu 1 2 0.40856776546834 l mu 1 3 1.08565668452159 l mu 1 4 2.02007033886271 l mu 2 0 0.17663706447941 l mu 2 1 0.62239848329360 l mu 2 2 1.31150621028879 l mu 2 3 2.22985986837846 l mu 2 4 3.35296083495477 l mu 3 0 0.38135753453855 l mu 3 1 0.95012934529546 l mu 3 2 1.74731963127309 l mu 3 3 2.77690726888036 l mu 3 4 4.03462036505525 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5