*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg5.0 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 1.946 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 5.00000 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=-108.7622853181764 (Hartree) NormRD= 0.0074961901175 SCF= 2 Eeigen=-108.7766799436133 (Hartree) NormRD= 0.0042942266790 SCF= 3 Eeigen=-108.7716431497917 (Hartree) NormRD= 0.0042704212591 SCF= 4 Eeigen=-107.8646716506274 (Hartree) NormRD= 0.0012803673677 SCF= 5 Eeigen=-107.2622634494192 (Hartree) NormRD= 0.0001893376527 SCF= 6 Eeigen=-107.0537971706509 (Hartree) NormRD= 0.0000105487530 SCF= 7 Eeigen=-106.9960257099157 (Hartree) NormRD= 0.0000006556398 SCF= 8 Eeigen=-106.9857797912995 (Hartree) NormRD= 0.0000000410007 SCF= 9 Eeigen=-106.9848870751152 (Hartree) NormRD= 0.0000000341209 SCF= 10 Eeigen=-106.9832072179948 (Hartree) NormRD= 0.0000000059540 SCF= 11 Eeigen=-106.9836619603315 (Hartree) NormRD= 0.0000000007834 SCF= 12 Eeigen=-106.9834390383989 (Hartree) NormRD= 0.0000000001912 SCF= 13 Eeigen=-106.9835212186719 (Hartree) NormRD= 0.0000000000039 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -45.8777818764233 n= 2 l= 0 -2.7875230989990 n= 2 l= 1 -1.6005214110802 n= 3 l= 0 -0.0538518044819 n= 3 l= 1 0.1392175542444 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -106.9835212186719 Ekin = 198.9172949646550 EHart = 97.1035207158258 Exc = -15.5583522012882 Eec = -479.5632825308622 Etot = Ekin + EHart + Exc + Eec Etot = -199.1008190516696 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.05301120997052 l mu 0 1 0.78968392500399 l mu 0 2 1.97739393111479 l mu 0 3 3.42372020788752 l mu 0 4 5.31495711692935 l mu 1 0 -1.59234773296387 l mu 1 1 0.15767606174965 l mu 1 2 1.07982260706216 l mu 1 3 2.55463211114157 l mu 1 4 4.54730839653244 l mu 2 0 0.42940615055009 l mu 2 1 1.38621996420400 l mu 2 2 2.80232201603537 l mu 2 3 4.58696451468412 l mu 2 4 6.71832248236230 l mu 3 0 0.81087403001363 l mu 3 1 1.99492618088112 l mu 3 2 3.64927281267154 l mu 3 3 5.74543862456897 l mu 3 4 8.24247850175378 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5