*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 4.40000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< 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 6.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1474.5777209182447 n= 2 l= 0 -236.2011504390112 n= 2 l= 1 -212.0292727084374 n= 3 l= 0 -50.7470206439291 n= 3 l= 1 -43.0905858383809 n= 3 l= 2 -31.8373715742401 n= 4 l= 0 -10.1500736071255 n= 4 l= 1 -7.6490219012222 n= 4 l= 2 -3.9516168813379 n= 4 l= 3 -0.0781158761560 n= 5 l= 0 -1.3785259554113 n= 5 l= 1 -0.7546200811825 n= 5 l= 2 -0.0158605401509 n= 6 l= 0 -0.0056398161633 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5485.2451269071971 Ekin = 9396.6075035816375 EHart = 3433.3848350785306 Exc = -203.1955273124664 Eec = -21479.0508783993610 Etot = Ekin + EHart + Exc + Eec Etot = -8852.2540670516591 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.37637466618156 l mu 0 1 -0.00683386757199 l mu 0 2 0.75385368378999 l mu 0 3 1.91143890673669 l mu 0 4 3.39622999569021 l mu 1 0 -0.75241157232658 l mu 1 1 0.16509245157152 l mu 1 2 0.99084318194293 l mu 1 3 2.19496054463570 l mu 1 4 3.71637264847102 l mu 2 0 -0.01433782198126 l mu 2 1 0.52275118578224 l mu 2 2 1.44360235552325 l mu 2 3 2.69750476584738 l mu 2 4 4.25616631395048 l mu 3 0 -0.06878621422532 l mu 3 1 0.46401271868959 l mu 3 2 1.21104177573190 l mu 3 3 2.32950507278801 l mu 3 4 3.83167992059487 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5