*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg5.5 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 2.015 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 5.50000 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=-108.7866534476139 (Hartree) NormRD= 0.0047401833504 SCF= 2 Eeigen=-108.8008643925820 (Hartree) NormRD= 0.0023221322359 SCF= 3 Eeigen=-108.7977224625740 (Hartree) NormRD= 0.0023117006234 SCF= 4 Eeigen=-108.0994127806787 (Hartree) NormRD= 0.0006700765282 SCF= 5 Eeigen=-107.6583131672154 (Hartree) NormRD= 0.0000820064769 SCF= 6 Eeigen=-107.5172958013535 (Hartree) NormRD= 0.0000047406801 SCF= 7 Eeigen=-107.4788694357035 (Hartree) NormRD= 0.0000003265088 SCF= 8 Eeigen=-107.4722877481536 (Hartree) NormRD= 0.0000000214440 SCF= 9 Eeigen=-107.4717567862193 (Hartree) NormRD= 0.0000000150211 SCF= 10 Eeigen=-107.4707731943519 (Hartree) NormRD= 0.0000000020654 SCF= 11 Eeigen=-107.4710225953058 (Hartree) NormRD= 0.0000000000192 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -45.9201600904310 n= 2 l= 0 -2.8261858695752 n= 2 l= 1 -1.6389974636610 n= 3 l= 0 -0.0985841186236 n= 3 l= 1 0.0774903611094 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -107.4710225953058 Ekin = 198.7178982599704 EHart = 96.6670139408320 Exc = -15.5257086647297 Eec = -479.0211328416360 Etot = Ekin + EHart + Exc + Eec Etot = -199.1619293055632 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.09789650517273 l mu 0 1 0.58369187380761 l mu 0 2 1.58789743271777 l mu 0 3 2.80188613592022 l mu 0 4 4.33973800632429 l mu 1 0 -1.63098585416801 l mu 1 1 0.09204016619053 l mu 1 2 0.82295180013287 l mu 1 3 2.00433011807392 l mu 1 4 3.61172187399244 l mu 2 0 0.33368866205454 l mu 2 1 1.10359358777808 l mu 2 2 2.26348641705207 l mu 2 3 3.75319592011375 l mu 2 4 5.53080423679491 l mu 3 0 0.65316050883602 l mu 3 1 1.61310952238775 l mu 3 2 2.95695610835943 l mu 3 3 4.67652605938168 l mu 3 4 6.74036726476357 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5