*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be6.5 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 2.140 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 6.50000 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= -8.0944354488362 (Hartree) NormRD= 0.0020701970650 SCF= 2 Eeigen= -8.1959272846468 (Hartree) NormRD= 0.0014724836769 SCF= 3 Eeigen= -8.1952332307754 (Hartree) NormRD= 0.0014592498221 SCF= 4 Eeigen= -8.1182574821311 (Hartree) NormRD= 0.0003659461786 SCF= 5 Eeigen= -8.0645510151002 (Hartree) NormRD= 0.0000437175671 SCF= 6 Eeigen= -8.0423059832536 (Hartree) NormRD= 0.0000038575159 SCF= 7 Eeigen= -8.0353783750413 (Hartree) NormRD= 0.0000003798015 SCF= 8 Eeigen= -8.0336507312408 (Hartree) NormRD= 0.0000000363909 SCF= 9 Eeigen= -8.0333320675463 (Hartree) NormRD= 0.0000000024294 SCF= 10 Eeigen= -8.0333055892145 (Hartree) NormRD= 0.0000000001308 SCF= 11 Eeigen= -8.0333031087039 (Hartree) NormRD= 0.0000000000064 SCF= 12 Eeigen= -8.0333031069971 (Hartree) NormRD= 0.0000000000051 SCF= 13 Eeigen= -8.0333031069519 (Hartree) NormRD= 0.0000000000051 SCF= 14 Eeigen= -8.0333031069065 (Hartree) NormRD= 0.0000000000051 SCF= 15 Eeigen= -8.0333031068609 (Hartree) NormRD= 0.0000000000051 SCF= 16 Eeigen= -8.0333031068151 (Hartree) NormRD= 0.0000000000051 SCF= 17 Eeigen= -8.0333031067690 (Hartree) NormRD= 0.0000000000051 SCF= 18 Eeigen= -8.0333031067228 (Hartree) NormRD= 0.0000000000051 SCF= 19 Eeigen= -8.0333031066764 (Hartree) NormRD= 0.0000000000051 SCF= 20 Eeigen= -8.0333031066297 (Hartree) NormRD= 0.0000000000051 SCF= 21 Eeigen= -8.0333031065829 (Hartree) NormRD= 0.0000000000050 SCF= 22 Eeigen= -8.0333031065359 (Hartree) NormRD= 0.0000000000050 SCF= 23 Eeigen= -8.0333031064886 (Hartree) NormRD= 0.0000000000050 SCF= 24 Eeigen= -8.0333031064411 (Hartree) NormRD= 0.0000000000050 SCF= 25 Eeigen= -8.0333031063935 (Hartree) NormRD= 0.0000000000050 SCF= 26 Eeigen= -8.0333031063456 (Hartree) NormRD= 0.0000000000050 SCF= 27 Eeigen= -8.0333031062975 (Hartree) NormRD= 0.0000000000050 SCF= 28 Eeigen= -8.0333031062493 (Hartree) NormRD= 0.0000000000050 SCF= 29 Eeigen= -8.0333031062008 (Hartree) NormRD= 0.0000000000050 SCF= 30 Eeigen= -8.0333031061521 (Hartree) NormRD= 0.0000000000050 SCF= 31 Eeigen= -8.0333031061032 (Hartree) NormRD= 0.0000000000049 SCF= 32 Eeigen= -8.0333031060541 (Hartree) NormRD= 0.0000000000049 SCF= 33 Eeigen= -8.0333031060048 (Hartree) NormRD= 0.0000000000049 SCF= 34 Eeigen= -8.0333031059554 (Hartree) NormRD= 0.0000000000049 SCF= 35 Eeigen= -8.0333031059057 (Hartree) NormRD= 0.0000000000049 SCF= 36 Eeigen= -8.0333031058558 (Hartree) NormRD= 0.0000000000049 SCF= 37 Eeigen= -8.0333031058057 (Hartree) NormRD= 0.0000000000049 SCF= 38 Eeigen= -8.0333031057554 (Hartree) NormRD= 0.0000000000049 SCF= 39 Eeigen= -8.0333031057050 (Hartree) NormRD= 0.0000000000049 SCF= 40 Eeigen= -8.0333031056543 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8301982346615 n= 2 l= 0 -0.1864533181657 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8.0333031056543 Ekin = 14.3849784744787 EHart = 7.2129117503697 Exc = -2.5357096054425 Eec = -33.5096276556004 Etot = Ekin + EHart + Exc + Eec Etot = -14.4474470361946 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.18583094860261 l mu 0 1 0.26892105060543 l mu 0 2 0.95204053041591 l mu 0 3 1.88927041794694 l mu 0 4 3.03651861539394 l mu 1 0 -0.04663187014671 l mu 1 1 0.33611802636322 l mu 1 2 0.97285989419984 l mu 1 3 1.87357060113927 l mu 1 4 3.03800784660286 l mu 2 0 0.24761844798758 l mu 2 1 0.78110590118989 l mu 2 2 1.59311283995640 l mu 2 3 2.67951948755752 l mu 2 4 4.03088209558127 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5