*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 34 max.ocupied.N 4 total.electron 34.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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 1300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -458.6981513265330 n= 2 l= 0 -58.9363264698060 n= 2 l= 1 -51.8981424678514 n= 3 l= 0 -7.7599761124648 n= 3 l= 1 -5.5774372578230 n= 3 l= 2 -1.8974939069843 n= 4 l= 0 -0.6013577440316 n= 4 l= 1 -0.2037809773839 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1416.6351646390960 Ekin = 2477.1022152324572 EHart = 1039.3723112811952 Exc = -84.7603339849381 Eec = -5860.1907617660318 Etot = Ekin + EHart + Exc + Eec Etot = -2428.4765692373176 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.59913204651987 l mu 0 1 0.26813897135788 l mu 0 2 1.26305747179130 l mu 0 3 2.64648618100202 l mu 0 4 4.27288661344902 l mu 1 0 -0.20124427085225 l mu 1 1 0.47647870219370 l mu 1 2 1.50123316193643 l mu 1 3 2.80297300708264 l mu 1 4 4.24541094430378 l mu 2 0 -1.89335457773369 l mu 2 1 0.29241343832805 l mu 2 2 1.04808274339528 l mu 2 3 2.29699203778544 l mu 2 4 4.00355620977034 l mu 3 0 0.62031845028061 l mu 3 1 1.44169840088456 l mu 3 2 2.57702582943051 l mu 3 3 4.05019509841915 l mu 3 4 5.87147953371412 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5