*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ne5.0 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 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 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 5.00000 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=-66.1542733824321 (Hartree) NormRD= 0.0007757140008 SCF= 2 Eeigen=-66.2432598417757 (Hartree) NormRD= 0.0000814382661 SCF= 3 Eeigen=-66.2432747152821 (Hartree) NormRD= 0.0000811389843 SCF= 4 Eeigen=-66.2472947784826 (Hartree) NormRD= 0.0000213113180 SCF= 5 Eeigen=-66.2425116356426 (Hartree) NormRD= 0.0000047170654 SCF= 6 Eeigen=-66.2349785009846 (Hartree) NormRD= 0.0000009370694 SCF= 7 Eeigen=-66.2306473448226 (Hartree) NormRD= 0.0000001080328 SCF= 8 Eeigen=-66.2295439187464 (Hartree) NormRD= 0.0000000075463 SCF= 9 Eeigen=-66.2285142924943 (Hartree) NormRD= 0.0000000029880 SCF= 10 Eeigen=-66.2288216551597 (Hartree) NormRD= 0.0000000017223 SCF= 11 Eeigen=-66.2284305358800 (Hartree) NormRD= 0.0000000012104 SCF= 12 Eeigen=-66.2287142311202 (Hartree) NormRD= 0.0000000009332 SCF= 13 Eeigen=-66.2284395709888 (Hartree) NormRD= 0.0000000008275 SCF= 14 Eeigen=-66.2286776176956 (Hartree) NormRD= 0.0000000005357 SCF= 15 Eeigen=-66.2285187542116 (Hartree) NormRD= 0.0000000001308 SCF= 16 Eeigen=-66.2285607746139 (Hartree) NormRD= 0.0000000000052 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -30.3190306773739 n= 2 l= 0 -1.3187944767028 n= 2 l= 1 -0.4921517444101 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -66.2285607746139 Ekin = 127.6698305188322 EHart = 65.8260147878155 Exc = -11.7170828850541 Eec = -310.0918392086204 Etot = Ekin + EHart + Exc + Eec Etot = -128.3130767870268 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.31746825406995 l mu 0 1 0.19609602880786 l mu 0 2 1.12234339728363 l mu 0 3 2.54332134253735 l mu 0 4 4.40559328436599 l mu 1 0 -0.48874668149498 l mu 1 1 0.38848054865839 l mu 1 2 1.41246874641663 l mu 1 3 2.98179740183410 l mu 1 4 5.04769453628806 l mu 2 0 0.55229231839325 l mu 2 1 1.45515850610977 l mu 2 2 2.74560383772071 l mu 2 3 4.43472296725826 l mu 2 4 6.58926563337049 l mu 3 0 0.92902938364446 l mu 3 1 2.11557899286093 l mu 3 2 3.71930015733281 l mu 3 3 5.72436613193711 l mu 3 4 8.11482771785910 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5