*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be8.0 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 2.303 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 8.00000 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= -8.1035805164562 (Hartree) NormRD= 0.0013891553901 SCF= 2 Eeigen= -8.2042430987085 (Hartree) NormRD= 0.0009134841188 SCF= 3 Eeigen= -8.2038950502180 (Hartree) NormRD= 0.0009067843526 SCF= 4 Eeigen= -8.1565761509107 (Hartree) NormRD= 0.0002271558971 SCF= 5 Eeigen= -8.1254878133498 (Hartree) NormRD= 0.0000275639057 SCF= 6 Eeigen= -8.1139075976742 (Hartree) NormRD= 0.0000024110768 SCF= 7 Eeigen= -8.1107809808773 (Hartree) NormRD= 0.0000002003564 SCF= 8 Eeigen= -8.1101002258666 (Hartree) NormRD= 0.0000000150470 SCF= 9 Eeigen= -8.1099694778753 (Hartree) NormRD= 0.0000000008904 SCF= 10 Eeigen= -8.1099429808487 (Hartree) NormRD= 0.0000000000413 SCF= 11 Eeigen= -8.1099378443965 (Hartree) NormRD= 0.0000000000037 SCF= 12 Eeigen= -8.1099377788114 (Hartree) NormRD= 0.0000000000035 SCF= 13 Eeigen= -8.1099377765934 (Hartree) NormRD= 0.0000000000035 SCF= 14 Eeigen= -8.1099377743776 (Hartree) NormRD= 0.0000000000035 SCF= 15 Eeigen= -8.1099377721640 (Hartree) NormRD= 0.0000000000035 SCF= 16 Eeigen= -8.1099377699526 (Hartree) NormRD= 0.0000000000035 SCF= 17 Eeigen= -8.1099377677434 (Hartree) NormRD= 0.0000000000035 SCF= 18 Eeigen= -8.1099377655364 (Hartree) NormRD= 0.0000000000035 SCF= 19 Eeigen= -8.1099377633315 (Hartree) NormRD= 0.0000000000035 SCF= 20 Eeigen= -8.1099377611288 (Hartree) NormRD= 0.0000000000035 SCF= 21 Eeigen= -8.1099377589284 (Hartree) NormRD= 0.0000000000035 SCF= 22 Eeigen= -8.1099377567301 (Hartree) NormRD= 0.0000000000035 SCF= 23 Eeigen= -8.1099377545339 (Hartree) NormRD= 0.0000000000034 SCF= 24 Eeigen= -8.1099377523400 (Hartree) NormRD= 0.0000000000034 SCF= 25 Eeigen= -8.1099377501481 (Hartree) NormRD= 0.0000000000034 SCF= 26 Eeigen= -8.1099377479585 (Hartree) NormRD= 0.0000000000034 SCF= 27 Eeigen= -8.1099377457710 (Hartree) NormRD= 0.0000000000034 SCF= 28 Eeigen= -8.1099377435857 (Hartree) NormRD= 0.0000000000034 SCF= 29 Eeigen= -8.1099377414025 (Hartree) NormRD= 0.0000000000034 SCF= 30 Eeigen= -8.1099377392212 (Hartree) NormRD= 0.0000000000034 SCF= 31 Eeigen= -8.1099377370427 (Hartree) NormRD= 0.0000000000034 SCF= 32 Eeigen= -8.1099377348660 (Hartree) NormRD= 0.0000000000034 SCF= 33 Eeigen= -8.1099377326915 (Hartree) NormRD= 0.0000000000034 SCF= 34 Eeigen= -8.1099377305191 (Hartree) NormRD= 0.0000000000034 SCF= 35 Eeigen= -8.1099377283489 (Hartree) NormRD= 0.0000000000034 SCF= 36 Eeigen= -8.1099377261808 (Hartree) NormRD= 0.0000000000034 SCF= 37 Eeigen= -8.1099377240148 (Hartree) NormRD= 0.0000000000034 SCF= 38 Eeigen= -8.1099377218510 (Hartree) NormRD= 0.0000000000033 SCF= 39 Eeigen= -8.1099377196894 (Hartree) NormRD= 0.0000000000033 SCF= 40 Eeigen= -8.1099377175298 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8529917200894 n= 2 l= 0 -0.2019771386755 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8.1099377175298 Ekin = 14.3241352865927 EHart = 7.1419310113573 Exc = -2.5205288930748 Eec = -33.4031984412328 Etot = Ekin + EHart + Exc + Eec Etot = -14.4576610363576 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.20139394420821 l mu 0 1 0.12762646116245 l mu 0 2 0.55503275158989 l mu 0 3 1.16495693487295 l mu 0 4 1.93567690792240 l mu 1 0 -0.06863378480439 l mu 1 1 0.18833243171329 l mu 1 2 0.59541353836026 l mu 1 3 1.17603244744801 l mu 1 4 1.92727934743186 l mu 2 0 0.15597455418543 l mu 2 1 0.49334509898301 l mu 2 2 1.01129215890103 l mu 2 3 1.70755267436210 l mu 2 4 2.57952196684767 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5