*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be2 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 2.079 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 6.00000 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= -7.9440886254005 (Hartree) NormRD= 0.1771194789305 SCF= 2 Eeigen= -8.0470218583711 (Hartree) NormRD= 0.1747205161023 SCF= 3 Eeigen= -8.0823733653222 (Hartree) NormRD= 0.0020046854497 SCF= 4 Eeigen= -8.0625322727418 (Hartree) NormRD= 0.0016987025433 SCF= 5 Eeigen= -7.9452148000438 (Hartree) NormRD= 0.1656416400262 SCF= 6 Eeigen= -7.9481740259908 (Hartree) NormRD= 0.1638650164722 SCF= 7 Eeigen= -8.2228325805879 (Hartree) NormRD= 0.0431052946654 SCF= 8 Eeigen= -7.9209495498679 (Hartree) NormRD= 0.0058128912421 SCF= 9 Eeigen= -7.8701264098479 (Hartree) NormRD= 0.0004452802305 SCF= 10 Eeigen= -7.8763996775765 (Hartree) NormRD= 0.0000205432386 SCF= 11 Eeigen= -7.8797177309563 (Hartree) NormRD= 0.0000008443479 SCF= 12 Eeigen= -7.8804290495734 (Hartree) NormRD= 0.0000000340837 SCF= 13 Eeigen= -7.8805824608099 (Hartree) NormRD= 0.0000000014344 SCF= 14 Eeigen= -7.8806154916728 (Hartree) NormRD= 0.0000000000573 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8323711998400 n= 2 l= 0 -0.1791547365442 n= 2 l= 1 -0.0367183554486 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7.8806154916728 Ekin = 14.3295911667952 EHart = 7.2100712373660 Exc = -2.5229756721315 Eec = -33.3127375816457 Etot = Ekin + EHart + Exc + Eec Etot = -14.2960508496160 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.17821624955777 l mu 0 1 0.34817833548027 l mu 0 2 1.16077670656176 l mu 0 3 2.24571069813588 l mu 0 4 3.54279868991299 l mu 1 0 -0.03543142097920 l mu 1 1 0.41468155573684 l mu 1 2 1.17169199820459 l mu 1 3 2.23990269608221 l mu 1 4 3.61939034075286 l mu 2 0 0.29423938987769 l mu 2 1 0.93379735350462 l mu 2 2 1.90353354602404 l mu 2 3 3.19844391258071 l mu 2 4 4.80394105237422 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5