*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nd9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 60 max.ocupied.N 6 total.electron 60.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 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 1.50000 local.origin.ratio 4.00000 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-6503.9647667441113 (Hartree) NormRD=61799.5174407873928 SCF= 2 Eeigen=-6475.3707365359160 (Hartree) NormRD=62232.0966504172684 SCF= 3 Eeigen=-6476.1602542306582 (Hartree) NormRD=62099.7951663959684 SCF= 4 Eeigen=-6698.3474280809114 (Hartree) NormRD=21276.3518103677598 SCF= 5 Eeigen=-6738.6015740046587 (Hartree) NormRD=6709.5851793908723 SCF= 6 Eeigen=-6320.2114439824300 (Hartree) NormRD=2423.0855945337421 SCF= 7 Eeigen=-6015.5043321800667 (Hartree) NormRD=752.3576310024727 SCF= 8 Eeigen=-6001.3283819693015 (Hartree) NormRD=263.1073192186534 SCF= 9 Eeigen=-5973.3035492711306 (Hartree) NormRD= 92.3056571192627 SCF= 10 Eeigen=-5961.4229905579887 (Hartree) NormRD= 32.5365935916771 SCF= 11 Eeigen=-5954.7565205221908 (Hartree) NormRD= 11.4508869903859 SCF= 12 Eeigen=-5951.4864297440163 (Hartree) NormRD= 4.0329565416183 SCF= 13 Eeigen=-5949.7090672047580 (Hartree) NormRD= 1.4219413619308 SCF= 14 Eeigen=-5948.7758879193434 (Hartree) NormRD= 0.5016862473115 SCF= 15 Eeigen=-5948.2724791000292 (Hartree) NormRD= 0.1771413914721 SCF= 16 Eeigen=-5948.0028987295327 (Hartree) NormRD= 0.0625932844263 SCF= 17 Eeigen=-5947.8573535339820 (Hartree) NormRD= 0.0221327010875 SCF= 18 Eeigen=-5947.7779457483039 (Hartree) NormRD= 0.0078311698956 SCF= 19 Eeigen=-5947.7346646041942 (Hartree) NormRD= 0.0027725821431 SCF= 20 Eeigen=-5947.7108990355500 (Hartree) NormRD= 0.0009821790370 SCF= 21 Eeigen=-5947.6978156370296 (Hartree) NormRD= 0.0003481184856 SCF= 22 Eeigen=-5947.6905805915630 (Hartree) NormRD= 0.0001234454996 SCF= 23 Eeigen=-5947.6865710387838 (Hartree) NormRD= 0.0000437942147 SCF= 24 Eeigen=-5947.6843441068177 (Hartree) NormRD= 0.0000155429509 SCF= 25 Eeigen=-5947.6831061150815 (Hartree) NormRD= 0.0000055183322 SCF= 26 Eeigen=-5947.6824177687313 (Hartree) NormRD= 0.0000019598504 SCF= 27 Eeigen=-5947.6820353895428 (Hartree) NormRD= 0.0000006962458 SCF= 28 Eeigen=-5947.6818233984932 (Hartree) NormRD= 0.0000002474069 SCF= 29 Eeigen=-5947.6817062522496 (Hartree) NormRD= 0.0000000879339 SCF= 30 Eeigen=-5947.6816418191302 (Hartree) NormRD= 0.0000000312596 SCF= 31 Eeigen=-5947.6816066051515 (Hartree) NormRD= 0.0000000111143 SCF= 32 Eeigen=-5947.6815875231368 (Hartree) NormRD= 0.0000000039522 SCF= 33 Eeigen=-5947.6815772987484 (Hartree) NormRD= 0.0000000014055 SCF= 34 Eeigen=-5947.6815719021297 (Hartree) NormRD= 0.0000000004999 SCF= 35 Eeigen=-5947.6815691113670 (Hartree) NormRD= 0.0000000001778 SCF= 36 Eeigen=-5947.6815684104477 (Hartree) NormRD= 0.0000000001133 SCF= 37 Eeigen=-5947.6815683181521 (Hartree) NormRD= 0.0000000001053 SCF= 38 Eeigen=-5947.6815683081768 (Hartree) NormRD= 0.0000000001045 SCF= 39 Eeigen=-5947.6815683057239 (Hartree) NormRD= 0.0000000001043 SCF= 40 Eeigen=-5947.6815683032401 (Hartree) NormRD= 0.0000000001040 SCF= 41 Eeigen=-5947.6815683008044 (Hartree) NormRD= 0.0000000001038 SCF= 42 Eeigen=-5947.6815682983442 (Hartree) NormRD= 0.0000000001036 SCF= 43 Eeigen=-5947.6815682958895 (Hartree) NormRD= 0.0000000001034 SCF= 44 Eeigen=-5947.6815682934584 (Hartree) NormRD= 0.0000000001032 SCF= 45 Eeigen=-5947.6815682910164 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1588.9305193199311 n= 2 l= 0 -257.2198569309681 n= 2 l= 1 -230.5337496843549 n= 3 l= 0 -55.7728572237825 n= 3 l= 1 -47.3902654075853 n= 3 l= 2 -35.3296533906536 n= 4 l= 0 -11.0536030039946 n= 4 l= 1 -8.3056019324380 n= 4 l= 2 -4.2858258864291 n= 4 l= 3 -0.0443218655711 n= 5 l= 0 -1.4702172653252 n= 5 l= 1 -0.8065921941871 n= 6 l= 0 -0.1190626292553 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5947.6815682910164 Ekin = 10247.6196675593728 EHart = 3737.4562124619806 Exc = -215.7270885812834 Eec = -23383.9935512802331 Etot = Ekin + EHart + Exc + Eec Etot = -9614.6447598401628 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.46823948155105 l mu 0 1 -0.11957287635914 l mu 0 2 0.16826498809262 l mu 0 3 0.60333182584347 l mu 0 4 1.20331363896947 l mu 1 0 -0.80447389221861 l mu 1 1 -0.01620590120084 l mu 1 2 0.28016784086596 l mu 1 3 0.74588396398771 l mu 1 4 1.37035170230164 l mu 2 0 -0.06228171101969 l mu 2 1 0.15717140815763 l mu 2 2 0.51440088158966 l mu 2 3 1.02718564251291 l mu 2 4 1.68621722330069 l mu 3 0 -0.03433125167493 l mu 3 1 0.18912107395664 l mu 3 2 0.50146526174076 l mu 3 3 0.94938333759545 l mu 3 4 1.54505960389048 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5