*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 13 max.ocupied.N 3 total.electron 13.0000 valence.electron 9.0000 <<< 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 2.10000 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 0.31000 pcc.ratio.origin 1.00000 <<< 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=-152.3166399550410 (Hartree) NormRD= 11.9243621088851 SCF= 2 Eeigen=-152.2694899426934 (Hartree) NormRD= 11.6501049513229 SCF= 3 Eeigen=-151.0259280534091 (Hartree) NormRD= 10.3594808017571 SCF= 4 Eeigen=-140.6540933294243 (Hartree) NormRD= 2.5279658272999 SCF= 5 Eeigen=-135.2075384708814 (Hartree) NormRD= 0.3928390290443 SCF= 6 Eeigen=-133.8348083392518 (Hartree) NormRD= 0.0476650619780 SCF= 7 Eeigen=-133.5759761157467 (Hartree) NormRD= 0.0035736793974 SCF= 8 Eeigen=-133.4947568289669 (Hartree) NormRD= 0.0001626810776 SCF= 9 Eeigen=-133.4809290909641 (Hartree) NormRD= 0.0000052806755 SCF= 10 Eeigen=-133.4774088933088 (Hartree) NormRD= 0.0000001544068 SCF= 11 Eeigen=-133.4771295523823 (Hartree) NormRD= 0.0000000051010 SCF= 12 Eeigen=-133.4770551047267 (Hartree) NormRD= 0.0000000003595 SCF= 13 Eeigen=-133.4769175906273 (Hartree) NormRD= 0.0000000000465 SCF= 14 Eeigen=-133.4769344201209 (Hartree) NormRD= 0.0000000000141 SCF= 15 Eeigen=-133.4769348142031 (Hartree) NormRD= 0.0000000000136 SCF= 16 Eeigen=-133.4769348430115 (Hartree) NormRD= 0.0000000000135 SCF= 17 Eeigen=-133.4769348717703 (Hartree) NormRD= 0.0000000000135 SCF= 18 Eeigen=-133.4769349004783 (Hartree) NormRD= 0.0000000000135 SCF= 19 Eeigen=-133.4769349291367 (Hartree) NormRD= 0.0000000000134 SCF= 20 Eeigen=-133.4769349577454 (Hartree) NormRD= 0.0000000000134 SCF= 21 Eeigen=-133.4769349863042 (Hartree) NormRD= 0.0000000000133 SCF= 22 Eeigen=-133.4769350148141 (Hartree) NormRD= 0.0000000000133 SCF= 23 Eeigen=-133.4769350432736 (Hartree) NormRD= 0.0000000000133 SCF= 24 Eeigen=-133.4769350716840 (Hartree) NormRD= 0.0000000000132 SCF= 25 Eeigen=-133.4769351000456 (Hartree) NormRD= 0.0000000000132 SCF= 26 Eeigen=-133.4769351283573 (Hartree) NormRD= 0.0000000000131 SCF= 27 Eeigen=-133.4769351566194 (Hartree) NormRD= 0.0000000000131 SCF= 28 Eeigen=-133.4769351848335 (Hartree) NormRD= 0.0000000000131 SCF= 29 Eeigen=-133.4769352129981 (Hartree) NormRD= 0.0000000000130 SCF= 30 Eeigen=-133.4769352411139 (Hartree) NormRD= 0.0000000000130 SCF= 31 Eeigen=-133.4769352691811 (Hartree) NormRD= 0.0000000000129 SCF= 32 Eeigen=-133.4769352971991 (Hartree) NormRD= 0.0000000000129 SCF= 33 Eeigen=-133.4769353251681 (Hartree) NormRD= 0.0000000000129 SCF= 34 Eeigen=-133.4769353530903 (Hartree) NormRD= 0.0000000000128 SCF= 35 Eeigen=-133.4769353809617 (Hartree) NormRD= 0.0000000000128 SCF= 36 Eeigen=-133.4769354087861 (Hartree) NormRD= 0.0000000000127 SCF= 37 Eeigen=-133.4769354365615 (Hartree) NormRD= 0.0000000000127 SCF= 38 Eeigen=-133.4769354642892 (Hartree) NormRD= 0.0000000000127 SCF= 39 Eeigen=-133.4769354919680 (Hartree) NormRD= 0.0000000000126 SCF= 40 Eeigen=-133.4769355195992 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.1221151852866 n= 2 l= 0 -3.8699128499329 n= 2 l= 1 -2.4960831451731 n= 3 l= 0 -0.2394386116504 n= 3 l= 1 -0.0375033548206 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -133.4769355195992 Ekin = 240.6802405256516 EHart = 113.5999105086453 Exc = -17.5112432054468 Eec = -578.2255486624493 Etot = Ekin + EHart + Exc + Eec Etot = -241.4566408335993 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.23878695554838 l mu 0 1 0.34062578207855 l mu 0 2 1.18744932789638 l mu 0 3 2.27962861593299 l mu 0 4 3.57098427816722 l mu 1 0 -2.48713269904903 l mu 1 1 0.02315559100574 l mu 1 2 0.63526930947441 l mu 1 3 1.64893347206533 l mu 1 4 3.02356066594846 l mu 2 0 0.24465135575298 l mu 2 1 0.86328220028182 l mu 2 2 1.82715809727653 l mu 2 3 3.04933972983529 l mu 2 4 4.44153177203843 l mu 3 0 0.52614292404053 l mu 3 1 1.30181478581644 l mu 3 2 2.41227994154953 l mu 3 3 3.85976704590089 l mu 3 4 5.59927105024853 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5