*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be2_7.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 4 max.ocupied.N 2 total.electron 4.0000 valence.electron 2.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 6500 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 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 1.50000 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 0.12000 pcc.ratio.origin 10.00000 <<< 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 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -7.9637489933155 (Hartree) NormRD= 0.0002791151556 SCF= 2 Eeigen= -8.0647040441947 (Hartree) NormRD= 0.0006541549310 SCF= 3 Eeigen= -8.0646281253331 (Hartree) NormRD= 0.0006527888334 SCF= 4 Eeigen= -8.0283135395613 (Hartree) NormRD= 0.0001657556423 SCF= 5 Eeigen= -8.0120063022246 (Hartree) NormRD= 0.0000178460167 SCF= 6 Eeigen= -8.0102875457929 (Hartree) NormRD= 0.0000009342295 SCF= 7 Eeigen= -8.0105552227956 (Hartree) NormRD= 0.0000000343387 SCF= 8 Eeigen= -8.0106365342753 (Hartree) NormRD= 0.0000000014401 SCF= 9 Eeigen= -8.0106638708721 (Hartree) NormRD= 0.0000000000640 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8700162004022 n= 2 l= 0 -0.2034845650233 n= 2 l= 1 -0.0671469050444 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8.0106638708721 Ekin = 14.2415918315794 EHart = 7.0946492586674 Exc = -2.5002940967704 Eec = -33.1535765276772 Etot = Ekin + EHart + Exc + Eec Etot = -14.3176295342009 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.20262110586960 l mu 0 1 0.19833981352078 l mu 0 2 0.77681013213281 l mu 0 3 1.57904127823162 l mu 0 4 2.56471910853000 l mu 1 0 -0.06611977173781 l mu 1 1 0.26438251415353 l mu 1 2 0.80804124309967 l mu 1 3 1.57845522937153 l mu 1 4 2.57391751400221 l mu 2 0 0.20142218311219 l mu 2 1 0.65556921428836 l mu 2 2 1.34833589189926 l mu 2 3 2.27784413297021 l mu 2 4 3.43878471837252 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5