*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< 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 3.90000 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 -1769.7234727176137 n= 2 l= 0 -290.8124842070372 n= 2 l= 1 -259.8725727873193 n= 3 l= 0 -63.9020562459714 n= 3 l= 1 -54.3017744959040 n= 3 l= 2 -40.9606194782080 n= 4 l= 0 -12.5804337685494 n= 4 l= 1 -9.4176385104812 n= 4 l= 2 -4.8757708117757 n= 4 l= 3 -0.0000309485979 n= 5 l= 0 -1.5456482047475 n= 5 l= 1 -0.7950903747668 n= 6 l= 0 -0.0190364940111 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6681.8528398267108 Ekin = 11622.3868013969586 EHart = 4226.3698181217524 Exc = -235.2659248136078 Eec = -26444.8060677403773 Etot = Ekin + EHart + Exc + Eec Etot = -10831.3153730352733 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.54406829777231 l mu 0 1 -0.02067785837431 l mu 0 2 0.70305379604333 l mu 0 3 1.82206700734071 l mu 0 4 3.27133417386805 l mu 1 0 -0.79323701028502 l mu 1 1 0.15573956925736 l mu 1 2 0.94976905233049 l mu 1 3 2.12210541348849 l mu 1 4 3.61603616404959 l mu 2 0 0.03193115193603 l mu 2 1 0.53162430933011 l mu 2 2 1.42952085180513 l mu 2 3 2.67270108108528 l mu 2 4 4.23293499863494 l mu 3 0 0.01240967688967 l mu 3 1 0.48595493985748 l mu 3 2 1.24575057793122 l mu 3 3 2.37163348834683 l mu 3 4 3.88279765839265 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5