*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 14 max.ocupied.N 3 total.electron 14.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 30 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 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -4.00000 log.deri.MaxE 2.00000 log.deri.num 60 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 4.00000 <<< 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=-165.7905437656574 (Hartree) NormRD= 0.0122670925279 SCF= 2 Eeigen=-165.7180218647782 (Hartree) NormRD= 0.0076250811185 SCF= 3 Eeigen=-165.7050551675212 (Hartree) NormRD= 0.0075595927114 SCF= 4 Eeigen=-164.2021005429635 (Hartree) NormRD= 0.0021811472915 SCF= 5 Eeigen=-163.0022152813494 (Hartree) NormRD= 0.0005804669248 SCF= 6 Eeigen=-162.3421884429525 (Hartree) NormRD= 0.0001326264232 SCF= 7 Eeigen=-162.1474352604178 (Hartree) NormRD= 0.0000134275723 SCF= 8 Eeigen=-162.1180016904091 (Hartree) NormRD= 0.0000004470453 SCF= 9 Eeigen=-162.1109198611176 (Hartree) NormRD= 0.0000000187180 SCF= 10 Eeigen=-162.1101459255222 (Hartree) NormRD= 0.0000000017806 SCF= 11 Eeigen=-162.1097279318570 (Hartree) NormRD= 0.0000000001911 SCF= 12 Eeigen=-162.1096517955384 (Hartree) NormRD= 0.0000000000178 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.1718357643776 n= 2 l= 0 -5.0257088742638 n= 2 l= 1 -3.4622228761902 n= 3 l= 0 -0.3610777034741 n= 3 l= 1 -0.1095349270833 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -162.1096517955384 Ekin = 287.3971288727541 EHart = 132.5841619003724 Exc = -19.6133249950360 Eec = -688.7601998417681 Etot = Ekin + EHart + Exc + Eec Etot = -288.3922340636776 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.36022730223158 l mu 0 1 0.26558897762922 l mu 0 2 1.09658898504323 l mu 0 3 2.22529298355661 l mu 0 4 3.57123931375474 l mu 1 0 -0.10833600891603 l mu 1 1 0.42510996627774 l mu 1 2 1.27813675414118 l mu 1 3 2.44302002877995 l mu 1 4 3.89555497208186 l mu 2 0 0.23210904612841 l mu 2 1 0.82558203239472 l mu 2 2 1.79477070595176 l mu 2 3 3.11693783453620 l mu 2 4 4.75999105833278 l mu 3 0 0.52530752717867 l mu 3 1 1.27900842259150 l mu 3 2 2.35974367909180 l mu 3 3 3.78460414904179 l mu 3 4 5.54629761302945 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5