*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 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 4.00000 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 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 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7065.4905461464377 (Hartree) NormRD=71276.8069412754558 SCF= 2 Eeigen=-7015.7452530138989 (Hartree) NormRD=72162.5676020200917 SCF= 3 Eeigen=-7016.5903682006947 (Hartree) NormRD=72009.1602920759615 SCF= 4 Eeigen=-7257.6972428676399 (Hartree) NormRD=24524.3293204787988 SCF= 5 Eeigen=-7315.4926102251766 (Hartree) NormRD=7862.4780008783582 SCF= 6 Eeigen=-6875.3214294083382 (Hartree) NormRD=2736.4609385586264 SCF= 7 Eeigen=-6475.8149230544232 (Hartree) NormRD=875.4035195353368 SCF= 8 Eeigen=-6508.3804893443939 (Hartree) NormRD=303.5931442585659 SCF= 9 Eeigen=-6462.7643979340910 (Hartree) NormRD=112.5154259920326 SCF= 10 Eeigen=-6551.8925741987068 (Hartree) NormRD= 41.8023024898060 SCF= 11 Eeigen=-6445.1588811108231 (Hartree) NormRD= 13.5562997906172 SCF= 12 Eeigen=-6437.4545025184680 (Hartree) NormRD= 4.7590882397530 SCF= 13 Eeigen=-6437.3688104414641 (Hartree) NormRD= 1.6639539776223 SCF= 14 Eeigen=-6436.8348368617117 (Hartree) NormRD= 0.5809510031749 SCF= 15 Eeigen=-6436.7349693050346 (Hartree) NormRD= 0.2047393397451 SCF= 16 Eeigen=-6436.5951832398214 (Hartree) NormRD= 0.0723309316388 SCF= 17 Eeigen=-6436.5553843144316 (Hartree) NormRD= 0.0255748990074 SCF= 18 Eeigen=-6436.5228452461142 (Hartree) NormRD= 0.0090533496085 SCF= 19 Eeigen=-6436.5121192400247 (Hartree) NormRD= 0.0032068376868 SCF= 20 Eeigen=-6436.5052138654501 (Hartree) NormRD= 0.0011367575884 SCF= 21 Eeigen=-6436.5034622967378 (Hartree) NormRD= 0.0004031324101 SCF= 22 Eeigen=-6436.5020358037818 (Hartree) NormRD= 0.0001430439612 SCF= 23 Eeigen=-6436.5018254543756 (Hartree) NormRD= 0.0000507768600 SCF= 24 Eeigen=-6436.5017156159311 (Hartree) NormRD= 0.0000180319607 SCF= 25 Eeigen=-6436.5017933295012 (Hartree) NormRD= 0.0000064057181 SCF= 26 Eeigen=-6436.5018666824999 (Hartree) NormRD= 0.0000022763188 SCF= 27 Eeigen=-6436.5019472287431 (Hartree) NormRD= 0.0000008091310 SCF= 28 Eeigen=-6436.5020079714477 (Hartree) NormRD= 0.0000002876830 SCF= 29 Eeigen=-6436.5020550294648 (Hartree) NormRD= 0.0000001023069 SCF= 30 Eeigen=-6436.5020881360761 (Hartree) NormRD= 0.0000000363899 SCF= 31 Eeigen=-6436.5021114295778 (Hartree) NormRD= 0.0000000129458 SCF= 32 Eeigen=-6436.5021272413442 (Hartree) NormRD= 0.0000000046062 SCF= 33 Eeigen=-6436.5021379198770 (Hartree) NormRD= 0.0000000016391 SCF= 34 Eeigen=-6436.5021450150061 (Hartree) NormRD= 0.0000000005834 SCF= 35 Eeigen=-6436.5021497045755 (Hartree) NormRD= 0.0000000002076 SCF= 36 Eeigen=-6436.5021514970485 (Hartree) NormRD= 0.0000000001214 SCF= 37 Eeigen=-6436.5021517937575 (Hartree) NormRD= 0.0000000001098 SCF= 38 Eeigen=-6436.5021518282647 (Hartree) NormRD= 0.0000000001085 SCF= 39 Eeigen=-6436.5021518340927 (Hartree) NormRD= 0.0000000001083 SCF= 40 Eeigen=-6436.5021518399171 (Hartree) NormRD= 0.0000000001081 SCF= 41 Eeigen=-6436.5021518457615 (Hartree) NormRD= 0.0000000001079 SCF= 42 Eeigen=-6436.5021518515587 (Hartree) NormRD= 0.0000000001077 SCF= 43 Eeigen=-6436.5021518573676 (Hartree) NormRD= 0.0000000001074 SCF= 44 Eeigen=-6436.5021518631802 (Hartree) NormRD= 0.0000000001072 SCF= 45 Eeigen=-6436.5021518689891 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1708.3133073291101 n= 2 l= 0 -279.4216018710373 n= 2 l= 1 -249.9654987949161 n= 3 l= 0 -61.1990703193367 n= 3 l= 1 -52.0250208924079 n= 3 l= 2 -39.1161455524762 n= 4 l= 0 -12.1308215651136 n= 4 l= 1 -9.1126095418212 n= 4 l= 2 -4.7474006890895 n= 4 l= 3 -0.0827590730427 n= 5 l= 0 -1.5862772325985 n= 5 l= 1 -0.8633853024654 n= 6 l= 0 -0.1344455955098 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6436.5021518689891 Ekin = 11150.3169437634042 EHart = 4054.3685188393379 Exc = -228.5606280335890 Eec = -25392.2871483108793 Etot = Ekin + EHart + Exc + Eec Etot = -10416.1623137417264 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.58450190318095 l mu 0 1 -0.13518859080001 l mu 0 2 0.06854067998690 l mu 0 3 0.33077967298302 l mu 0 4 0.70473807953179 l mu 1 0 -0.86135288900022 l mu 1 1 -0.03873555599459 l mu 1 2 0.14458023998399 l mu 1 3 0.43088341558862 l mu 1 4 0.82452406249410 l mu 2 0 -0.06628227716343 l mu 2 1 0.08866684029201 l mu 2 2 0.30989959820860 l mu 2 3 0.63529657068351 l mu 2 4 1.05923820616445 l mu 3 0 -0.07070240075969 l mu 3 1 0.12650227810188 l mu 3 2 0.32972558933243 l mu 3 3 0.62262033583347 l mu 3 4 1.00711770881723 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5