*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ba6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 56 max.ocupied.N 6 total.electron 56.0000 valence.electron 10.0000 <<< 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 4.70000 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 -1364.6935503613868 n= 2 l= 0 -215.7703138200484 n= 2 l= 1 -193.8887223822940 n= 3 l= 0 -45.4223456017214 n= 3 l= 1 -38.4386367946544 n= 3 l= 2 -27.9614567004248 n= 4 l= 0 -8.7902839135934 n= 4 l= 1 -6.5360410536660 n= 4 l= 2 -3.1792819402164 n= 5 l= 0 -1.1228946667915 n= 5 l= 1 -0.5866653207689 n= 6 l= 0 0.0419371014926 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5019.6226822388098 Ekin = 8593.3596301880716 EHart = 3171.5866863341253 Exc = -191.7375278127783 Eec = -19701.8060773180732 Etot = Ekin + EHart + Exc + Eec Etot = -8128.5972886086547 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.12063105540064 l mu 0 1 0.04071995260980 l mu 0 2 0.83114580541833 l mu 0 3 2.00530283278084 l mu 0 4 3.47625867814455 l mu 1 0 -0.58442998441475 l mu 1 1 0.21268155515508 l mu 1 2 1.07044727550195 l mu 1 3 2.29007214221112 l mu 1 4 3.80839956884879 l mu 2 0 0.03824059084603 l mu 2 1 0.58259849581803 l mu 2 2 1.51139016238788 l mu 2 3 2.73769201776699 l mu 2 4 4.24962557732213 l mu 3 0 0.19155606953730 l mu 3 1 0.52232601469147 l mu 3 2 1.28823372563887 l mu 3 3 2.41515727074279 l mu 3 4 3.91923178874665 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5