*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 1.946 grid.num 9000 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 4 Blochl.projector.num 3 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.90000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 1.00000 <<< 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=-152.7741053637687 (Hartree) NormRD= 13.0047894853691 SCF= 2 Eeigen=-152.7250005462114 (Hartree) NormRD= 12.7151265807700 SCF= 3 Eeigen=-151.4041632971532 (Hartree) NormRD= 11.2663940144050 SCF= 4 Eeigen=-140.6338502355389 (Hartree) NormRD= 2.7836648466288 SCF= 5 Eeigen=-134.7933168041741 (Hartree) NormRD= 0.4305525195373 SCF= 6 Eeigen=-133.2016669320487 (Hartree) NormRD= 0.0511677276492 SCF= 7 Eeigen=-132.8459845790656 (Hartree) NormRD= 0.0037394628350 SCF= 8 Eeigen=-132.7373703724064 (Hartree) NormRD= 0.0001668011949 SCF= 9 Eeigen=-132.7182417037365 (Hartree) NormRD= 0.0000053337562 SCF= 10 Eeigen=-132.7139769626579 (Hartree) NormRD= 0.0000001550709 SCF= 11 Eeigen=-132.7135850139809 (Hartree) NormRD= 0.0000000051819 SCF= 12 Eeigen=-132.7133672496356 (Hartree) NormRD= 0.0000000001665 SCF= 13 Eeigen=-132.7133943224834 (Hartree) NormRD= 0.0000000000084 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.1455363755503 n= 2 l= 0 -3.8069720055212 n= 2 l= 1 -2.4162785507036 n= 3 l= 0 -0.1785568517844 n= 3 l= 1 0.0464074474501 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -132.7133943224834 Ekin = 242.3678921684448 EHart = 114.7078563366521 Exc = -17.6166692690550 Eec = -581.2281188857386 Etot = Ekin + EHart + Exc + Eec Etot = -241.7690396496966 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.17749952713745 l mu 0 1 0.65272898739066 l mu 0 2 1.81095992419032 l mu 0 3 3.05734991089341 l mu 0 4 4.85785589758151 l mu 1 0 -2.40765710101768 l mu 1 1 0.08995586895762 l mu 1 2 0.99369419327830 l mu 1 3 2.47494577496195 l mu 1 4 4.47757327114104 l mu 2 0 0.35537758333398 l mu 2 1 1.15205812067312 l mu 2 2 2.39214716976246 l mu 2 3 4.09929919158790 l mu 2 4 6.29127347431830 l mu 3 0 0.78565603467799 l mu 3 1 1.92525636227476 l mu 3 2 3.53765024566836 l mu 3 3 5.61781186641835 l mu 3 4 8.10217365119226 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5