*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se6.0 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 2.079 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 0.60000 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 6.00000 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 -458.7232689939011 n= 2 l= 0 -58.9588167610954 n= 2 l= 1 -51.9206418497899 n= 3 l= 0 -7.7816408661072 n= 3 l= 1 -5.5991801389151 n= 3 l= 2 -1.9188391580219 n= 4 l= 0 -0.6174791620561 n= 4 l= 1 -0.2216517846622 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1417.3563422174179 Ekin = 2476.9704913273190 EHart = 1038.6791843970445 Exc = -84.7348004435149 Eec = -5859.4271854440867 Etot = Ekin + EHart + Exc + Eec Etot = -2428.5123101632380 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.61523924998179 l mu 0 1 0.18148022893852 l mu 0 2 0.98645131478651 l mu 0 3 2.14055487843483 l mu 0 4 3.54822771471830 l mu 1 0 -0.21923373503502 l mu 1 1 0.35853595363324 l mu 1 2 1.20247974434481 l mu 1 3 2.32681240714590 l mu 1 4 3.59293481005769 l mu 2 0 -1.91778070347112 l mu 2 1 0.23739314578124 l mu 2 2 0.84588839503094 l mu 2 3 1.85921729513352 l mu 2 4 3.25494405255189 l mu 3 0 0.52237348396222 l mu 3 1 1.21439379219881 l mu 3 2 2.16763946147591 l mu 3 3 3.40149500385275 l mu 3 4 4.92385770034400 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5