*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ne7.0 Log.print OFF <<< Calculation type >>> eq.type sch 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 2.50000 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 0.06000 pcc.ratio.origin 7.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-66.1594328593279 (Hartree) NormRD= 0.0006707866529 SCF= 2 Eeigen=-66.2484582038363 (Hartree) NormRD= 0.0001946862821 SCF= 3 Eeigen=-66.2486360061004 (Hartree) NormRD= 0.0001934415335 SCF= 4 Eeigen=-66.2763497351257 (Hartree) NormRD= 0.0000496923048 SCF= 5 Eeigen=-66.2919975710612 (Hartree) NormRD= 0.0000084295312 SCF= 6 Eeigen=-66.2952961214218 (Hartree) NormRD= 0.0000020544079 SCF= 7 Eeigen=-66.2937998515799 (Hartree) NormRD= 0.0000005192858 SCF= 8 Eeigen=-66.2918465504112 (Hartree) NormRD= 0.0000000711821 SCF= 9 Eeigen=-66.2914086888842 (Hartree) NormRD= 0.0000000051080 SCF= 10 Eeigen=-66.2909988753278 (Hartree) NormRD= 0.0000000005174 SCF= 11 Eeigen=-66.2911028883401 (Hartree) NormRD= 0.0000000004423 SCF= 12 Eeigen=-66.2909903692777 (Hartree) NormRD= 0.0000000000069 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -30.3272242963617 n= 2 l= 0 -1.3244190454508 n= 2 l= 1 -0.4979506142754 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -66.2909903692777 Ekin = 127.6463003966956 EHart = 65.7665016580235 Exc = -11.7103564602709 Eec = -310.0205594201833 Etot = Ekin + EHart + Exc + Eec Etot = -128.3181138257351 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.32302159869258 l mu 0 1 0.05868040309675 l mu 0 2 0.47320187814136 l mu 0 3 1.15216689514349 l mu 0 4 2.06800667289658 l mu 1 0 -0.49465663681807 l mu 1 1 0.16922825234355 l mu 1 2 0.62881526127169 l mu 1 3 1.35633671064637 l mu 1 4 2.33777578620245 l mu 2 0 0.29117542582822 l mu 2 1 0.74813465667979 l mu 2 2 1.41102813879403 l mu 2 3 2.27361266109313 l mu 2 4 3.33470736779284 l mu 3 0 0.47836965635994 l mu 3 1 1.07256663508288 l mu 3 2 1.87765381298580 l mu 3 3 2.89467851315960 l mu 3 4 4.12100893206215 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5