*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg6.0 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 2.079 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 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=-108.8004786992404 (Hartree) NormRD= 0.0032524091338 SCF= 2 Eeigen=-108.8143663221291 (Hartree) NormRD= 0.0013487243559 SCF= 3 Eeigen=-108.8123167003336 (Hartree) NormRD= 0.0013435637804 SCF= 4 Eeigen=-108.2774336677741 (Hartree) NormRD= 0.0003723309037 SCF= 5 Eeigen=-107.9541119760567 (Hartree) NormRD= 0.0000387799061 SCF= 6 Eeigen=-107.8553296850944 (Hartree) NormRD= 0.0000024235346 SCF= 7 Eeigen=-107.8290890534073 (Hartree) NormRD= 0.0000001907160 SCF= 8 Eeigen=-107.8245009250287 (Hartree) NormRD= 0.0000000121699 SCF= 9 Eeigen=-107.8242486471518 (Hartree) NormRD= 0.0000000082318 SCF= 10 Eeigen=-107.8235691639537 (Hartree) NormRD= 0.0000000013151 SCF= 11 Eeigen=-107.8238158776519 (Hartree) NormRD= 0.0000000001603 SCF= 12 Eeigen=-107.8237208432372 (Hartree) NormRD= 0.0000000000403 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -45.9512664028698 n= 2 l= 0 -2.8548933300785 n= 2 l= 1 -1.6675733182172 n= 3 l= 0 -0.1275043121223 n= 3 l= 1 0.0359862085673 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -107.8237208432372 Ekin = 198.5880310492601 EHart = 96.3437207039173 Exc = -15.5021236351902 Eec = -478.6282424871997 Etot = Ekin + EHart + Exc + Eec Etot = -199.1986143692124 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.12691614035399 l mu 0 1 0.43715744617286 l mu 0 2 1.28763438983939 l mu 0 3 2.33440567350442 l mu 0 4 3.61179281972652 l mu 1 0 -1.65977513198261 l mu 1 1 0.04799018519649 l mu 1 2 0.64059358695069 l mu 1 3 1.60629155423759 l mu 1 4 2.92735927973504 l mu 2 0 0.26497221335665 l mu 2 1 0.89665999263679 l mu 2 2 1.85948087879151 l mu 2 3 3.11611491071463 l mu 2 4 4.62506916202717 l mu 3 0 0.53689444754355 l mu 3 1 1.33082324492053 l mu 3 2 2.44272654666740 l mu 3 3 3.87355537488850 l mu 3 4 5.60368167418750 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5