*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se7.5 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 2.251 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 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 2300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -458.7553907871786 n= 2 l= 0 -58.9853692312135 n= 2 l= 1 -51.9470351521226 n= 3 l= 0 -7.8067915748990 n= 3 l= 1 -5.6245909902376 n= 3 l= 2 -1.9435254877592 n= 4 l= 0 -0.6366578425010 n= 4 l= 1 -0.2418447562366 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1418.2008096282839 Ekin = 2476.8301683105637 EHart = 1037.8839233344347 Exc = -84.7061722460958 Eec = -5858.5780852425733 Etot = Ekin + EHart + Exc + Eec Etot = -2428.5701658436706 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.63437260228927 l mu 0 1 0.05823788202864 l mu 0 2 0.52115892327307 l mu 0 3 1.22515613042703 l mu 0 4 2.13552491692698 l mu 1 0 -0.23954948167446 l mu 1 1 0.17407191650962 l mu 1 2 0.67643037420465 l mu 1 3 1.39670774567581 l mu 1 4 2.28730387702520 l mu 2 0 -1.95115788946947 l mu 2 1 0.14781524678083 l mu 2 2 0.50267419493464 l mu 2 3 1.10042651382682 l mu 2 4 1.93502419659421 l mu 3 0 0.34089890588416 l mu 3 1 0.78822081280719 l mu 3 2 1.40091301510561 l mu 3 3 2.18747382927779 l mu 3 4 3.15407353320431 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5