*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be6.0 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 2.079 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 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= -8.0860195946963 (Hartree) NormRD= 0.0027063195388 SCF= 2 Eeigen= -8.1879639747514 (Hartree) NormRD= 0.0020184132585 SCF= 3 Eeigen= -8.1869521076628 (Hartree) NormRD= 0.0019976761201 SCF= 4 Eeigen= -8.0888054401254 (Hartree) NormRD= 0.0005013191221 SCF= 5 Eeigen= -8.0188793618237 (Hartree) NormRD= 0.0000597859456 SCF= 6 Eeigen= -7.9888378510552 (Hartree) NormRD= 0.0000053750037 SCF= 7 Eeigen= -7.9789903637352 (Hartree) NormRD= 0.0000005698574 SCF= 8 Eeigen= -7.9763871215182 (Hartree) NormRD= 0.0000000575127 SCF= 9 Eeigen= -7.9758958167663 (Hartree) NormRD= 0.0000000036256 SCF= 10 Eeigen= -7.9758746875041 (Hartree) NormRD= 0.0000000002125 SCF= 11 Eeigen= -7.9758775177135 (Hartree) NormRD= 0.0000000000146 SCF= 12 Eeigen= -7.9758777363641 (Hartree) NormRD= 0.0000000000100 SCF= 13 Eeigen= -7.9758777407009 (Hartree) NormRD= 0.0000000000099 SCF= 14 Eeigen= -7.9758777424415 (Hartree) NormRD= 0.0000000000099 SCF= 15 Eeigen= -7.9758777441799 (Hartree) NormRD= 0.0000000000099 SCF= 16 Eeigen= -7.9758777459163 (Hartree) NormRD= 0.0000000000099 SCF= 17 Eeigen= -7.9758777476506 (Hartree) NormRD= 0.0000000000098 SCF= 18 Eeigen= -7.9758777493829 (Hartree) NormRD= 0.0000000000098 SCF= 19 Eeigen= -7.9758777511131 (Hartree) NormRD= 0.0000000000098 SCF= 20 Eeigen= -7.9758777528413 (Hartree) NormRD= 0.0000000000098 SCF= 21 Eeigen= -7.9758777545674 (Hartree) NormRD= 0.0000000000098 SCF= 22 Eeigen= -7.9758777562915 (Hartree) NormRD= 0.0000000000097 SCF= 23 Eeigen= -7.9758777580136 (Hartree) NormRD= 0.0000000000097 SCF= 24 Eeigen= -7.9758777597335 (Hartree) NormRD= 0.0000000000097 SCF= 25 Eeigen= -7.9758777614515 (Hartree) NormRD= 0.0000000000097 SCF= 26 Eeigen= -7.9758777631674 (Hartree) NormRD= 0.0000000000097 SCF= 27 Eeigen= -7.9758777648813 (Hartree) NormRD= 0.0000000000096 SCF= 28 Eeigen= -7.9758777665932 (Hartree) NormRD= 0.0000000000096 SCF= 29 Eeigen= -7.9758777683030 (Hartree) NormRD= 0.0000000000096 SCF= 30 Eeigen= -7.9758777700108 (Hartree) NormRD= 0.0000000000096 SCF= 31 Eeigen= -7.9758777717166 (Hartree) NormRD= 0.0000000000096 SCF= 32 Eeigen= -7.9758777734204 (Hartree) NormRD= 0.0000000000095 SCF= 33 Eeigen= -7.9758777751221 (Hartree) NormRD= 0.0000000000095 SCF= 34 Eeigen= -7.9758777768218 (Hartree) NormRD= 0.0000000000095 SCF= 35 Eeigen= -7.9758777785195 (Hartree) NormRD= 0.0000000000095 SCF= 36 Eeigen= -7.9758777802153 (Hartree) NormRD= 0.0000000000095 SCF= 37 Eeigen= -7.9758777819090 (Hartree) NormRD= 0.0000000000094 SCF= 38 Eeigen= -7.9758777836007 (Hartree) NormRD= 0.0000000000094 SCF= 39 Eeigen= -7.9758777852904 (Hartree) NormRD= 0.0000000000094 SCF= 40 Eeigen= -7.9758777869780 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8135891539861 n= 2 l= 0 -0.1743497395029 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7.9758777869780 Ekin = 14.4340128883889 EHart = 7.2638322381563 Exc = -2.5465878862123 Eec = -33.5889414541992 Etot = Ekin + EHart + Exc + Eec Etot = -14.4376842138663 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.17369248544042 l mu 0 1 0.35387212348457 l mu 0 2 1.16855906721233 l mu 0 3 2.26610595926868 l mu 0 4 3.59430392203383 l mu 1 0 -0.03087613709618 l mu 1 1 0.41985682178823 l mu 1 2 1.17613044782625 l mu 1 3 2.24409996197190 l mu 1 4 3.62500731454599 l mu 2 0 0.29883846870872 l mu 2 1 0.93619838117356 l mu 2 2 1.90323973251463 l mu 2 3 3.19312601888061 l mu 2 4 4.79062768794650 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5