*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 2.251 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 1.30000 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 0.10000 pcc.ratio.origin 10.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 7.50000 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= -8.1020056795900 (Hartree) NormRD= 0.0015093608735 SCF= 2 Eeigen= -8.2028654720343 (Hartree) NormRD= 0.0010084850060 SCF= 3 Eeigen= -8.2024556911626 (Hartree) NormRD= 0.0010007756240 SCF= 4 Eeigen= -8.1490090173800 (Hartree) NormRD= 0.0002507661600 SCF= 5 Eeigen= -8.1132954209533 (Hartree) NormRD= 0.0000303225475 SCF= 6 Eeigen= -8.0995862894271 (Hartree) NormRD= 0.0000026584332 SCF= 7 Eeigen= -8.0957405624203 (Hartree) NormRD= 0.0000002307219 SCF= 8 Eeigen= -8.0948801028372 (Hartree) NormRD= 0.0000000184750 SCF= 9 Eeigen= -8.0947212217970 (Hartree) NormRD= 0.0000000011456 SCF= 10 Eeigen= -8.0946942752460 (Hartree) NormRD= 0.0000000000669 SCF= 11 Eeigen= -8.0946876278382 (Hartree) NormRD= 0.0000000000028 SCF= 12 Eeigen= -8.0946875452070 (Hartree) NormRD= 0.0000000000025 SCF= 13 Eeigen= -8.0946875437416 (Hartree) NormRD= 0.0000000000025 SCF= 14 Eeigen= -8.0946875422776 (Hartree) NormRD= 0.0000000000025 SCF= 15 Eeigen= -8.0946875408150 (Hartree) NormRD= 0.0000000000025 SCF= 16 Eeigen= -8.0946875393539 (Hartree) NormRD= 0.0000000000025 SCF= 17 Eeigen= -8.0946875378941 (Hartree) NormRD= 0.0000000000025 SCF= 18 Eeigen= -8.0946875364356 (Hartree) NormRD= 0.0000000000025 SCF= 19 Eeigen= -8.0946875349786 (Hartree) NormRD= 0.0000000000025 SCF= 20 Eeigen= -8.0946875335231 (Hartree) NormRD= 0.0000000000025 SCF= 21 Eeigen= -8.0946875320688 (Hartree) NormRD= 0.0000000000025 SCF= 22 Eeigen= -8.0946875306160 (Hartree) NormRD= 0.0000000000025 SCF= 23 Eeigen= -8.0946875291647 (Hartree) NormRD= 0.0000000000025 SCF= 24 Eeigen= -8.0946875277147 (Hartree) NormRD= 0.0000000000025 SCF= 25 Eeigen= -8.0946875262661 (Hartree) NormRD= 0.0000000000024 SCF= 26 Eeigen= -8.0946875248188 (Hartree) NormRD= 0.0000000000024 SCF= 27 Eeigen= -8.0946875233730 (Hartree) NormRD= 0.0000000000024 SCF= 28 Eeigen= -8.0946875219285 (Hartree) NormRD= 0.0000000000024 SCF= 29 Eeigen= -8.0946875204855 (Hartree) NormRD= 0.0000000000024 SCF= 30 Eeigen= -8.0946875190438 (Hartree) NormRD= 0.0000000000024 SCF= 31 Eeigen= -8.0946875176035 (Hartree) NormRD= 0.0000000000024 SCF= 32 Eeigen= -8.0946875161646 (Hartree) NormRD= 0.0000000000024 SCF= 33 Eeigen= -8.0946875147279 (Hartree) NormRD= 0.0000000000024 SCF= 34 Eeigen= -8.0946875132909 (Hartree) NormRD= 0.0000000000024 SCF= 35 Eeigen= -8.0946875118561 (Hartree) NormRD= 0.0000000000024 SCF= 36 Eeigen= -8.0946875104227 (Hartree) NormRD= 0.0000000000024 SCF= 37 Eeigen= -8.0946875089906 (Hartree) NormRD= 0.0000000000024 SCF= 38 Eeigen= -8.0946875075600 (Hartree) NormRD= 0.0000000000024 SCF= 39 Eeigen= -8.0946875061307 (Hartree) NormRD= 0.0000000000024 SCF= 40 Eeigen= -8.0946875047028 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8483920353198 n= 2 l= 0 -0.1989517170316 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8.0946875047028 Ekin = 14.3356386485736 EHart = 7.1564056760302 Exc = -2.5236287251110 Eec = -33.4243682978419 Etot = Ekin + EHart + Exc + Eec Etot = -14.4559526983491 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.19836207740431 l mu 0 1 0.16167116695729 l mu 0 2 0.65695857985559 l mu 0 3 1.35569216635771 l mu 0 4 2.23067039287638 l mu 1 0 -0.06404869399955 l mu 1 1 0.22542513930348 l mu 1 2 0.69338865606189 l mu 1 3 1.35870427212775 l mu 1 4 2.21910665910420 l mu 2 0 0.17924102589044 l mu 2 1 0.56810407528741 l mu 2 2 1.16338781148208 l mu 2 3 1.96271046521827 l mu 2 4 2.96219637587677 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5