*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be7.0 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 2.197 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 7.00000 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= -8.0992577935779 (Hartree) NormRD= 0.0017141696816 SCF= 2 Eeigen= -8.2003897500473 (Hartree) NormRD= 0.0011750070724 SCF= 3 Eeigen= -8.1998754862661 (Hartree) NormRD= 0.0011654185877 SCF= 4 Eeigen= -8.1370483831322 (Hartree) NormRD= 0.0002921213430 SCF= 5 Eeigen= -8.0941872767784 (Hartree) NormRD= 0.0000351087097 SCF= 6 Eeigen= -8.0771211632392 (Hartree) NormRD= 0.0000030839443 SCF= 7 Eeigen= -8.0720903277059 (Hartree) NormRD= 0.0000002832999 SCF= 8 Eeigen= -8.0709103113955 (Hartree) NormRD= 0.0000000248743 SCF= 9 Eeigen= -8.0706949958839 (Hartree) NormRD= 0.0000000016345 SCF= 10 Eeigen= -8.0706675909625 (Hartree) NormRD= 0.0000000000839 SCF= 11 Eeigen= -8.0706626069257 (Hartree) NormRD= 0.0000000000040 SCF= 12 Eeigen= -8.0706625281602 (Hartree) NormRD= 0.0000000000035 SCF= 13 Eeigen= -8.0706625270560 (Hartree) NormRD= 0.0000000000035 SCF= 14 Eeigen= -8.0706625259529 (Hartree) NormRD= 0.0000000000035 SCF= 15 Eeigen= -8.0706625248508 (Hartree) NormRD= 0.0000000000035 SCF= 16 Eeigen= -8.0706625237495 (Hartree) NormRD= 0.0000000000035 SCF= 17 Eeigen= -8.0706625226494 (Hartree) NormRD= 0.0000000000034 SCF= 18 Eeigen= -8.0706625215502 (Hartree) NormRD= 0.0000000000034 SCF= 19 Eeigen= -8.0706625204519 (Hartree) NormRD= 0.0000000000034 SCF= 20 Eeigen= -8.0706625193546 (Hartree) NormRD= 0.0000000000034 SCF= 21 Eeigen= -8.0706625182584 (Hartree) NormRD= 0.0000000000034 SCF= 22 Eeigen= -8.0706625171631 (Hartree) NormRD= 0.0000000000034 SCF= 23 Eeigen= -8.0706625160688 (Hartree) NormRD= 0.0000000000034 SCF= 24 Eeigen= -8.0706625149753 (Hartree) NormRD= 0.0000000000034 SCF= 25 Eeigen= -8.0706625138830 (Hartree) NormRD= 0.0000000000034 SCF= 26 Eeigen= -8.0706625127916 (Hartree) NormRD= 0.0000000000034 SCF= 27 Eeigen= -8.0706625117012 (Hartree) NormRD= 0.0000000000034 SCF= 28 Eeigen= -8.0706625106117 (Hartree) NormRD= 0.0000000000034 SCF= 29 Eeigen= -8.0706625095232 (Hartree) NormRD= 0.0000000000034 SCF= 30 Eeigen= -8.0706625084357 (Hartree) NormRD= 0.0000000000034 SCF= 31 Eeigen= -8.0706625073492 (Hartree) NormRD= 0.0000000000034 SCF= 32 Eeigen= -8.0706625062635 (Hartree) NormRD= 0.0000000000033 SCF= 33 Eeigen= -8.0706625051789 (Hartree) NormRD= 0.0000000000033 SCF= 34 Eeigen= -8.0706625040953 (Hartree) NormRD= 0.0000000000033 SCF= 35 Eeigen= -8.0706625030126 (Hartree) NormRD= 0.0000000000033 SCF= 36 Eeigen= -8.0706625019308 (Hartree) NormRD= 0.0000000000033 SCF= 37 Eeigen= -8.0706625008501 (Hartree) NormRD= 0.0000000000033 SCF= 38 Eeigen= -8.0706624997703 (Hartree) NormRD= 0.0000000000033 SCF= 39 Eeigen= -8.0706624986915 (Hartree) NormRD= 0.0000000000033 SCF= 40 Eeigen= -8.0706624976136 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8412131908598 n= 2 l= 0 -0.1941180579470 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8.0706624976136 Ekin = 14.3544644378925 EHart = 7.1788211767801 Exc = -2.5284237638732 Eec = -33.4577632324152 Etot = Ekin + EHart + Exc + Eec Etot = -14.4529013816158 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.19351652601483 l mu 0 1 0.20719783164849 l mu 0 2 0.78609058935835 l mu 0 3 1.59234313241731 l mu 0 4 2.59119645415455 l mu 1 0 -0.05710493654664 l mu 1 1 0.27331956322323 l mu 1 2 0.81625952787386 l mu 1 3 1.58603333511248 l mu 1 4 2.58124276200627 l mu 2 0 0.20896737284833 l mu 2 1 0.66175310571873 l mu 2 2 1.35293237055552 l mu 2 3 2.27962376464597 l mu 2 4 3.43586339299214 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5