*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ho6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 67 max.ocupied.N 6 total.electron 67.0000 valence.electron 21.0000 <<< 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 3.70000 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 -2028.8398983052712 n= 2 l= 0 -339.6464108423866 n= 2 l= 1 -301.9997589971294 n= 3 l= 0 -75.7745333023309 n= 3 l= 1 -64.2930224269728 n= 3 l= 2 -49.0850675285771 n= 4 l= 0 -14.8626004076040 n= 4 l= 1 -11.0753032768022 n= 4 l= 2 -5.7843364316325 n= 4 l= 3 -0.0228002189459 n= 5 l= 0 -1.7620341264508 n= 5 l= 1 -0.8825887257270 n= 6 l= 0 -0.0409239564108 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7740.3016844511985 Ekin = 13645.1020869455369 EHart = 4943.7648372886970 Exc = -262.9159757893253 Eec = -30924.0236913521512 Etot = Ekin + EHart + Exc + Eec Etot = -12598.0727429072431 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.76083761319485 l mu 0 1 -0.04476964753372 l mu 0 2 0.64711375042066 l mu 0 3 1.72421952388513 l mu 0 4 3.12029480162637 l mu 1 0 -0.88058254364094 l mu 1 1 0.13920480411879 l mu 1 2 0.90767804475291 l mu 1 3 2.05903648762825 l mu 1 4 3.54118950771058 l mu 2 0 0.04629622939872 l mu 2 1 0.52530076954891 l mu 2 2 1.40073916131653 l mu 2 3 2.61684493417193 l mu 2 4 4.13797263740111 l mu 3 0 -0.00733924428510 l mu 3 1 0.49218072883002 l mu 3 2 1.25720791970391 l mu 3 3 2.38925989939207 l mu 3 4 3.90881524616856 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5