*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ne7.0 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 2.197 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 7.00000 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=-66.2986407740742 (Hartree) NormRD= 0.0077636141814 SCF= 2 Eeigen=-66.3868741993280 (Hartree) NormRD= 0.0040458863131 SCF= 3 Eeigen=-66.3868853822943 (Hartree) NormRD= 0.0040284126315 SCF= 4 Eeigen=-66.3894202042680 (Hartree) NormRD= 0.0010089889045 SCF= 5 Eeigen=-66.3763235787997 (Hartree) NormRD= 0.0001093764879 SCF= 6 Eeigen=-66.3755510753255 (Hartree) NormRD= 0.0000071533422 SCF= 7 Eeigen=-66.3724198542114 (Hartree) NormRD= 0.0000003173116 SCF= 8 Eeigen=-66.3742856435537 (Hartree) NormRD= 0.0000000592499 SCF= 9 Eeigen=-66.3723302869839 (Hartree) NormRD= 0.0000000422624 SCF= 10 Eeigen=-66.3741896786130 (Hartree) NormRD= 0.0000000400147 SCF= 11 Eeigen=-66.3723852441638 (Hartree) NormRD= 0.0000000373021 SCF= 12 Eeigen=-66.3741297037328 (Hartree) NormRD= 0.0000000349285 SCF= 13 Eeigen=-66.3724420291441 (Hartree) NormRD= 0.0000000326798 SCF= 14 Eeigen=-66.3740745441296 (Hartree) NormRD= 0.0000000305808 SCF= 15 Eeigen=-66.3724953389759 (Hartree) NormRD= 0.0000000286156 SCF= 16 Eeigen=-66.3740229606636 (Hartree) NormRD= 0.0000000267769 SCF= 17 Eeigen=-66.3725452294060 (Hartree) NormRD= 0.0000000250563 SCF= 18 Eeigen=-66.3739746930338 (Hartree) NormRD= 0.0000000234463 SCF= 19 Eeigen=-66.3725919145033 (Hartree) NormRD= 0.0000000219398 SCF= 20 Eeigen=-66.3739295271013 (Hartree) NormRD= 0.0000000205300 SCF= 21 Eeigen=-66.3726356000039 (Hartree) NormRD= 0.0000000192108 SCF= 22 Eeigen=-66.3738872635037 (Hartree) NormRD= 0.0000000194097 SCF= 23 Eeigen=-66.3732506400191 (Hartree) NormRD= 0.0000000000118 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -30.3654259253629 n= 2 l= 0 -1.3288623884683 n= 2 l= 1 -0.4974456687261 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -66.3732506400191 Ekin = 128.0614658469997 EHart = 65.8274736226372 Exc = -11.7246545876761 Eec = -310.6209467788794 Etot = Ekin + EHart + Exc + Eec Etot = -128.4566618969185 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.32745953587275 l mu 0 1 0.05841023475811 l mu 0 2 0.47271613611698 l mu 0 3 1.15148081709370 l mu 0 4 2.06719932656621 l mu 1 0 -0.49415290964372 l mu 1 1 0.16921953684776 l mu 1 2 0.62882050639243 l mu 1 3 1.35634083078792 l mu 1 4 2.33778477250804 l mu 2 0 0.29071648563993 l mu 2 1 0.74498917573069 l mu 2 2 1.40377702246387 l mu 2 3 2.26961555658124 l mu 2 4 3.35150936836947 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5