*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ne6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 10 max.ocupied.N 2 total.electron 10.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.30000 local.origin.ratio 3.50000 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 0.06000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-66.2971359747111 (Hartree) NormRD= 0.0077863764622 SCF= 2 Eeigen=-66.3853749871019 (Hartree) NormRD= 0.0040400338108 SCF= 3 Eeigen=-66.3853523314489 (Hartree) NormRD= 0.0040226604265 SCF= 4 Eeigen=-66.3800632813214 (Hartree) NormRD= 0.0010051677379 SCF= 5 Eeigen=-66.3673651239066 (Hartree) NormRD= 0.0001101273298 SCF= 6 Eeigen=-66.3650962780110 (Hartree) NormRD= 0.0000071065602 SCF= 7 Eeigen=-66.3627176767800 (Hartree) NormRD= 0.0000002967556 SCF= 8 Eeigen=-66.3637246593035 (Hartree) NormRD= 0.0000000275306 SCF= 9 Eeigen=-66.3625720006345 (Hartree) NormRD= 0.0000000142122 SCF= 10 Eeigen=-66.3636415432405 (Hartree) NormRD= 0.0000000132786 SCF= 11 Eeigen=-66.3626065066655 (Hartree) NormRD= 0.0000000121822 SCF= 12 Eeigen=-66.3636001028033 (Hartree) NormRD= 0.0000000112684 SCF= 13 Eeigen=-66.3626448218341 (Hartree) NormRD= 0.0000000104084 SCF= 14 Eeigen=-66.3635629913520 (Hartree) NormRD= 0.0000000096168 SCF= 15 Eeigen=-66.3626804380735 (Hartree) NormRD= 0.0000000088849 SCF= 16 Eeigen=-66.3635287444728 (Hartree) NormRD= 0.0000000091569 SCF= 17 Eeigen=-66.3630942561989 (Hartree) NormRD= 0.0000000000079 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -30.3639758295174 n= 2 l= 0 -1.3279512128123 n= 2 l= 1 -0.4965400285899 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -66.3630942561989 Ekin = 128.0652450447336 EHart = 65.8364780082898 Exc = -11.7256443624948 Eec = -310.6312409295712 Etot = Ekin + EHart + Exc + Eec Etot = -128.4551622390426 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.32658134955108 l mu 0 1 0.10215692761651 l mu 0 2 0.70147624699284 l mu 0 3 1.65606549154369 l mu 0 4 2.92557586372048 l mu 1 0 -0.49317722005350 l mu 1 1 0.24406521417336 l mu 1 2 0.90644475986939 l mu 1 3 1.93914741076088 l mu 1 4 3.32204387250534 l mu 2 0 0.38775300994612 l mu 2 1 1.00749469373423 l mu 2 2 1.90621707569761 l mu 2 3 3.09587304157376 l mu 2 4 4.59474384886337 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5