*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg5.5 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 2.015 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 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=-109.1295447570899 (Hartree) NormRD= 0.0342036613325 SCF= 2 Eeigen=-109.1424066194907 (Hartree) NormRD= 0.0242673825214 SCF= 3 Eeigen=-109.1357884810493 (Hartree) NormRD= 0.0240807026485 SCF= 4 Eeigen=-108.2787003183241 (Hartree) NormRD= 0.0062737919917 SCF= 5 Eeigen=-107.8018786560745 (Hartree) NormRD= 0.0008236317695 SCF= 6 Eeigen=-107.6485019621606 (Hartree) NormRD= 0.0000612672934 SCF= 7 Eeigen=-107.6047031730760 (Hartree) NormRD= 0.0000028099669 SCF= 8 Eeigen=-107.5978864447304 (Hartree) NormRD= 0.0000001141923 SCF= 9 Eeigen=-107.5963346422156 (Hartree) NormRD= 0.0000000036796 SCF= 10 Eeigen=-107.5964411084758 (Hartree) NormRD= 0.0000000008795 SCF= 11 Eeigen=-107.5962354407501 (Hartree) NormRD= 0.0000000001620 SCF= 12 Eeigen=-107.5963255843594 (Hartree) NormRD= 0.0000000000142 SCF= 13 Eeigen=-107.5963217024994 (Hartree) NormRD= 0.0000000000090 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -45.9895676686101 n= 2 l= 0 -2.8271907289748 n= 2 l= 1 -1.6287956952732 n= 3 l= 0 -0.0950153678451 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -107.5963217024994 Ekin = 199.6429959506629 EHart = 96.8925797593350 Exc = -15.5588113256753 Eec = -480.4794367243476 Etot = Ekin + EHart + Exc + Eec Etot = -199.5026723400250 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.82480751344770 l mu 0 1 -0.10143751601855 l mu 0 2 0.58222151389537 l mu 0 3 1.67980347980031 l mu 0 4 3.17144525154986 l mu 1 0 -1.62167897986699 l mu 1 1 0.09584046559933 l mu 1 2 0.82667359249549 l mu 1 3 2.00761268439045 l mu 1 4 3.61420946637811 l mu 2 0 0.31963365286353 l mu 2 1 1.00951468467105 l mu 2 2 2.03853712120947 l mu 2 3 3.42348424578183 l mu 2 4 5.17224406711079 l mu 3 0 0.65437857736305 l mu 3 1 1.59508218021929 l mu 3 2 2.88054488644853 l mu 3 3 4.51176446147392 l mu 3 4 6.48947836047503 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5