*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be2_5.0 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 1.946 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 5.00000 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= -7.8947297253135 (Hartree) NormRD= 0.0022666732433 SCF= 2 Eeigen= -7.9985177531778 (Hartree) NormRD= 0.0024883915921 SCF= 3 Eeigen= -7.9980572682050 (Hartree) NormRD= 0.0024826412531 SCF= 4 Eeigen= -7.7986569300811 (Hartree) NormRD= 0.0006628812162 SCF= 5 Eeigen= -7.6685506810079 (Hartree) NormRD= 0.0000984235446 SCF= 6 Eeigen= -7.6244050984192 (Hartree) NormRD= 0.0000086433342 SCF= 7 Eeigen= -7.6161730058496 (Hartree) NormRD= 0.0000003929145 SCF= 8 Eeigen= -7.6153039318426 (Hartree) NormRD= 0.0000000180444 SCF= 9 Eeigen= -7.6152096612821 (Hartree) NormRD= 0.0000000011102 SCF= 10 Eeigen= -7.6152293067705 (Hartree) NormRD= 0.0000000000528 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.7596544217294 n= 2 l= 0 -0.1240693959129 n= 2 l= 1 0.0281489326012 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7.6152293067705 Ekin = 14.5300174573737 EHart = 7.4295896933734 Exc = -2.5662147582166 Eec = -33.6302422118728 Etot = Ekin + EHart + Exc + Eec Etot = -14.2368498193423 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.12292302237473 l mu 0 1 0.64135641886080 l mu 0 2 1.83146381900196 l mu 0 3 3.33175990487318 l mu 0 4 5.15427120388064 l mu 1 0 0.02994325308725 l mu 1 1 0.69220147836861 l mu 1 2 1.81268687147733 l mu 1 3 3.39020120279893 l mu 1 4 5.42750720856053 l mu 2 0 0.46415292736143 l mu 2 1 1.42686587705600 l mu 2 2 2.87500091620374 l mu 2 3 4.78703804280178 l mu 2 4 7.12131867921174 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5