*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be2_8.0 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 2.303 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 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= -7.9721283583726 (Hartree) NormRD= 0.0003106253045 SCF= 2 Eeigen= -8.0721434950136 (Hartree) NormRD= 0.0006643675604 SCF= 3 Eeigen= -8.0721433035833 (Hartree) NormRD= 0.0006629235733 SCF= 4 Eeigen= -8.0720312105892 (Hartree) NormRD= 0.0001657999382 SCF= 5 Eeigen= -8.0733186302394 (Hartree) NormRD= 0.0000185846129 SCF= 6 Eeigen= -8.0745567140028 (Hartree) NormRD= 0.0000012225137 SCF= 7 Eeigen= -8.0750433652963 (Hartree) NormRD= 0.0000000597235 SCF= 8 Eeigen= -8.0751660741255 (Hartree) NormRD= 0.0000000025570 SCF= 9 Eeigen= -8.0751917430392 (Hartree) NormRD= 0.0000000001079 SCF= 10 Eeigen= -8.0751967996575 (Hartree) NormRD= 0.0000000000050 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8892102752214 n= 2 l= 0 -0.2149373343715 n= 2 l= 1 -0.0818389148433 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8.0751967996575 Ekin = 14.2025832393134 EHart = 7.0347657924015 Exc = -2.4885095821062 Eec = -33.0747129472929 Etot = Ekin + EHart + Exc + Eec Etot = -14.3258734976842 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.21409506814008 l mu 0 1 0.11677222905032 l mu 0 2 0.54422442783190 l mu 0 3 1.15263536133161 l mu 0 4 1.91819027295397 l mu 1 0 -0.08094857629475 l mu 1 1 0.17706627251007 l mu 1 2 0.58479758861267 l mu 1 3 1.16598935496079 l mu 1 4 1.91790618774311 l mu 2 0 0.14649386987356 l mu 2 1 0.48480047754689 l mu 2 2 1.00372368730372 l mu 2 3 1.70181744546504 l mu 2 4 2.57675179368729 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5