*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 12 max.ocupied.N 3 total.electron 12.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 9000 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.10000 local.origin.ratio 3.60000 log.deri.RadF.calc OFF log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 1.50000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-109.1391605732440 (Hartree) NormRD= 0.0312251562599 SCF= 2 Eeigen=-109.1517419733208 (Hartree) NormRD= 0.0218329181698 SCF= 3 Eeigen=-109.1465930398783 (Hartree) NormRD= 0.0216729791135 SCF= 4 Eeigen=-108.4464440515884 (Hartree) NormRD= 0.0055761792102 SCF= 5 Eeigen=-108.0729374643612 (Hartree) NormRD= 0.0007087839106 SCF= 6 Eeigen=-107.9601498025628 (Hartree) NormRD= 0.0000521752334 SCF= 7 Eeigen=-107.9297246676400 (Hartree) NormRD= 0.0000023493059 SCF= 8 Eeigen=-107.9257007030276 (Hartree) NormRD= 0.0000000914539 SCF= 9 Eeigen=-107.9247095300782 (Hartree) NormRD= 0.0000000030407 SCF= 10 Eeigen=-107.9248653740854 (Hartree) NormRD= 0.0000000007209 SCF= 11 Eeigen=-107.9246801747071 (Hartree) NormRD= 0.0000000001388 SCF= 12 Eeigen=-107.9247499738215 (Hartree) NormRD= 0.0000000000015 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -46.0185144010503 n= 2 l= 0 -2.8540774669180 n= 2 l= 1 -1.6555266296793 n= 3 l= 0 -0.1232032299047 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -107.9247499738215 Ekin = 199.5183650436374 EHart = 96.5898943701401 Exc = -15.5364914242028 Eec = -480.1068062879596 Etot = Ekin + EHart + Exc + Eec Etot = -199.5350382983848 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.85166314547208 l mu 0 1 -0.12909699358456 l mu 0 2 0.43484714519292 l mu 0 3 1.33490395429103 l mu 0 4 2.56970384474870 l mu 1 0 -1.64860135269834 l mu 1 1 0.05232702877740 l mu 1 2 0.64491895430450 l mu 1 3 1.61028800828622 l mu 1 4 2.93074043583629 l mu 2 0 0.25662394571647 l mu 2 1 0.83144915346981 l mu 2 2 1.69101596677437 l mu 2 3 2.84542143997860 l mu 2 4 4.30207162642500 l mu 3 0 0.53935058658792 l mu 3 1 1.32205199107877 l mu 3 2 2.39590783459583 l mu 3 3 3.75963865849144 l mu 3 4 5.41420006272034 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5