*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hf11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 72 max.ocupied.N 6 total.electron 72.0000 valence.electron 26.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 grid.num 12000 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 1.40000 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.65000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2383.4156158447158 n= 2 l= 0 -408.0869390514172 n= 2 l= 1 -360.0707941007543 n= 3 l= 0 -92.9608959308904 n= 3 l= 1 -78.6191241866782 n= 3 l= 2 -60.7928881782427 n= 4 l= 0 -18.6746283919368 n= 4 l= 1 -13.9520107150931 n= 4 l= 2 -7.6108370641192 n= 4 l= 3 -0.5985302670442 n= 5 l= 0 -2.4463808919933 n= 5 l= 1 -1.3205858498361 n= 5 l= 2 -0.1066558134087 n= 6 l= 0 -0.1912702039739 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9227.9565375330803 Ekin = 16506.7551925030348 EHart = 5919.1730830217548 Exc = -299.3644328582658 Eec = -37175.7079160089634 Etot = Ekin + EHart + Exc + Eec Etot = -15049.1440733424388 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.44462706620768 l mu 0 1 -0.19414842705044 l mu 0 2 0.04635196829512 l mu 0 3 0.28444217600392 l mu 0 4 0.63608267145550 l mu 1 0 -1.31880566545644 l mu 1 1 -0.05204984543275 l mu 1 2 0.12245692673101 l mu 1 3 0.38745323214499 l mu 1 4 0.75956446354641 l mu 2 0 -0.10561293341221 l mu 2 1 0.08513624566491 l mu 2 2 0.29143229610449 l mu 2 3 0.60250975073563 l mu 2 4 1.01202694452457 l mu 3 0 -0.57646442847486 l mu 3 1 0.14131208852929 l mu 3 2 0.33916602644012 l mu 3 3 0.62460706625363 l mu 3 4 1.00052480537623 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5