*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si7.0R Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 2.197 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.40000 local.origin.ratio 10.00000 log.deri.RadF.calc OFF log.deri.MinE -4.00000 log.deri.MaxE 2.00000 log.deri.num 60 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 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=-165.6990014699076 (Hartree) NormRD= 0.0594149698350 SCF= 2 Eeigen=-165.6230431953888 (Hartree) NormRD= 0.0451680045353 SCF= 3 Eeigen=-165.6174245793103 (Hartree) NormRD= 0.0447831781868 SCF= 4 Eeigen=-164.9605436567147 (Hartree) NormRD= 0.0112034567090 SCF= 5 Eeigen=-164.6555547037387 (Hartree) NormRD= 0.0012701505851 SCF= 6 Eeigen=-164.5729645458698 (Hartree) NormRD= 0.0000790396546 SCF= 7 Eeigen=-164.5453677320731 (Hartree) NormRD= 0.0000030444264 SCF= 8 Eeigen=-164.5401552910131 (Hartree) NormRD= 0.0000001078024 SCF= 9 Eeigen=-164.5388406203180 (Hartree) NormRD= 0.0000000039383 SCF= 10 Eeigen=-164.5387418745443 (Hartree) NormRD= 0.0000000001570 SCF= 11 Eeigen=-164.5386121384919 (Hartree) NormRD= 0.0000000000076 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.5605493250844 n= 2 l= 0 -5.2579235638928 n= 2 l= 1 -3.6717383683218 n= 3 l= 0 -0.4881459013692 n= 3 l= 1 -0.2236003066143 n= 3 l= 2 0.0791142383912 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -164.5386121384919 Ekin = -2925.3604783438527 EHart = 130.2311268576822 Exc = -19.5065134513129 Eec = -687.9845599201628 Etot = Ekin + EHart + Exc + Eec Etot = -3502.6204248576464 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.48670589099115 l mu 0 1 0.08144376447132 l mu 0 2 0.65431632043902 l mu 0 3 1.47423080911318 l mu 0 4 2.48695463355597 l mu 1 0 -0.22201611730064 l mu 1 1 0.20051056745974 l mu 1 2 0.79412833167691 l mu 1 3 1.61120401871866 l mu 1 4 2.61248390143657 l mu 2 0 0.08054700580018 l mu 2 1 0.42954085422632 l mu 2 2 1.01840692424584 l mu 2 3 1.83260472583812 l mu 2 4 2.86908261743397 l mu 3 0 0.33865341964187 l mu 3 1 0.86673935541115 l mu 3 2 1.62452641626161 l mu 3 3 2.62348579288942 l mu 3 4 3.86414638510113 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5