*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be5.5 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 2.015 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 5.50000 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= -8.0712249774612 (Hartree) NormRD= 0.0038808307563 SCF= 2 Eeigen= -8.1737058140936 (Hartree) NormRD= 0.0030530877203 SCF= 3 Eeigen= -8.1721150953667 (Hartree) NormRD= 0.0030157626026 SCF= 4 Eeigen= -8.0424936540125 (Hartree) NormRD= 0.0007574906891 SCF= 5 Eeigen= -7.9486138171759 (Hartree) NormRD= 0.0000909689470 SCF= 6 Eeigen= -7.9071088179022 (Hartree) NormRD= 0.0000085088418 SCF= 7 Eeigen= -7.8929642341463 (Hartree) NormRD= 0.0000009558447 SCF= 8 Eeigen= -7.8890839218254 (Hartree) NormRD= 0.0000000949928 SCF= 9 Eeigen= -7.8883419722076 (Hartree) NormRD= 0.0000000054080 SCF= 10 Eeigen= -7.8883272845360 (Hartree) NormRD= 0.0000000003151 SCF= 11 Eeigen= -7.8883395427636 (Hartree) NormRD= 0.0000000000156 SCF= 12 Eeigen= -7.8883414188102 (Hartree) NormRD= 0.0000000000088 SCF= 13 Eeigen= -7.8883414397228 (Hartree) NormRD= 0.0000000000087 SCF= 14 Eeigen= -7.8883414450154 (Hartree) NormRD= 0.0000000000087 SCF= 15 Eeigen= -7.8883414503021 (Hartree) NormRD= 0.0000000000087 SCF= 16 Eeigen= -7.8883414555829 (Hartree) NormRD= 0.0000000000086 SCF= 17 Eeigen= -7.8883414608576 (Hartree) NormRD= 0.0000000000086 SCF= 18 Eeigen= -7.8883414661265 (Hartree) NormRD= 0.0000000000086 SCF= 19 Eeigen= -7.8883414713894 (Hartree) NormRD= 0.0000000000086 SCF= 20 Eeigen= -7.8883414766463 (Hartree) NormRD= 0.0000000000086 SCF= 21 Eeigen= -7.8883414818972 (Hartree) NormRD= 0.0000000000086 SCF= 22 Eeigen= -7.8883414871423 (Hartree) NormRD= 0.0000000000085 SCF= 23 Eeigen= -7.8883414923815 (Hartree) NormRD= 0.0000000000085 SCF= 24 Eeigen= -7.8883414976147 (Hartree) NormRD= 0.0000000000085 SCF= 25 Eeigen= -7.8883415028421 (Hartree) NormRD= 0.0000000000085 SCF= 26 Eeigen= -7.8883415080635 (Hartree) NormRD= 0.0000000000085 SCF= 27 Eeigen= -7.8883415132790 (Hartree) NormRD= 0.0000000000085 SCF= 28 Eeigen= -7.8883415184886 (Hartree) NormRD= 0.0000000000084 SCF= 29 Eeigen= -7.8883415236925 (Hartree) NormRD= 0.0000000000084 SCF= 30 Eeigen= -7.8883415288903 (Hartree) NormRD= 0.0000000000084 SCF= 31 Eeigen= -7.8883415340824 (Hartree) NormRD= 0.0000000000084 SCF= 32 Eeigen= -7.8883415392685 (Hartree) NormRD= 0.0000000000084 SCF= 33 Eeigen= -7.8883415444488 (Hartree) NormRD= 0.0000000000084 SCF= 34 Eeigen= -7.8883415496233 (Hartree) NormRD= 0.0000000000083 SCF= 35 Eeigen= -7.8883415547920 (Hartree) NormRD= 0.0000000000083 SCF= 36 Eeigen= -7.8883415599547 (Hartree) NormRD= 0.0000000000083 SCF= 37 Eeigen= -7.8883415651117 (Hartree) NormRD= 0.0000000000083 SCF= 38 Eeigen= -7.8883415702627 (Hartree) NormRD= 0.0000000000083 SCF= 39 Eeigen= -7.8883415754081 (Hartree) NormRD= 0.0000000000083 SCF= 40 Eeigen= -7.8883415805477 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.7889535010990 n= 2 l= 0 -0.1552172891749 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7.8883415805477 Ekin = 14.5123593766815 EHart = 7.3386402018611 Exc = -2.5625838576036 Eec = -33.7086126451477 Etot = Ekin + EHart + Exc + Eec Etot = -14.4201969242086 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.15450364827730 l mu 0 1 0.47281435511759 l mu 0 2 1.45560493605603 l mu 0 3 2.75030300819811 l mu 0 4 4.30770122444946 l mu 1 0 -0.00716226120699 l mu 1 1 0.53367321409418 l mu 1 2 1.44565126747824 l mu 1 3 2.73214943026447 l mu 1 4 4.39610501820023 l mu 2 0 0.36817752030615 l mu 2 1 1.14229701018453 l mu 2 2 2.31247209279988 l mu 2 3 3.86612549383363 l mu 2 4 5.77876623325956 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5