*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< 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 4.40000 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=-5959.6661739649580 (Hartree) NormRD=53393.3303580679203 SCF= 2 Eeigen=-5953.8203861953298 (Hartree) NormRD=53390.2602306326589 SCF= 3 Eeigen=-6157.1778259690018 (Hartree) NormRD=17855.6089482070965 SCF= 4 Eeigen=-5969.0835782375689 (Hartree) NormRD=6056.6579214652393 SCF= 5 Eeigen=-5542.3897399794187 (Hartree) NormRD=1890.5969364791429 SCF= 6 Eeigen=-5530.1188095208327 (Hartree) NormRD=654.4605486984011 SCF= 7 Eeigen=-5513.7679649899292 (Hartree) NormRD=227.8940193414476 SCF= 8 Eeigen=-5503.4391088906423 (Hartree) NormRD= 79.6152756975979 SCF= 9 Eeigen=-5497.9496010960793 (Hartree) NormRD= 27.8790494288605 SCF= 10 Eeigen=-5495.1828505981903 (Hartree) NormRD= 9.7816160786925 SCF= 11 Eeigen=-5493.7839257210680 (Hartree) NormRD= 3.4378460182641 SCF= 12 Eeigen=-5493.0545764086901 (Hartree) NormRD= 1.2103246227023 SCF= 13 Eeigen=-5492.6621507051941 (Hartree) NormRD= 0.4266379125830 SCF= 14 Eeigen=-5492.4457891763923 (Hartree) NormRD= 0.1505669658215 SCF= 15 Eeigen=-5492.3248399150762 (Hartree) NormRD= 0.0531945115443 SCF= 16 Eeigen=-5492.2568528313714 (Hartree) NormRD= 0.0188110825913 SCF= 17 Eeigen=-5492.2184729268965 (Hartree) NormRD= 0.0066577161424 SCF= 18 Eeigen=-5492.1967338832437 (Hartree) NormRD= 0.0023580951391 SCF= 19 Eeigen=-5492.1843927699856 (Hartree) NormRD= 0.0008357685289 SCF= 20 Eeigen=-5492.1773796257985 (Hartree) NormRD= 0.0002963922024 SCF= 21 Eeigen=-5492.1733888713798 (Hartree) NormRD= 0.0001051656226 SCF= 22 Eeigen=-5492.1711168392012 (Hartree) NormRD= 0.0000373318741 SCF= 23 Eeigen=-5492.1698236536004 (Hartree) NormRD= 0.0000132574444 SCF= 24 Eeigen=-5492.1690883754218 (Hartree) NormRD= 0.0000047096771 SCF= 25 Eeigen=-5492.1686711032908 (Hartree) NormRD= 0.0000016736057 SCF= 26 Eeigen=-5492.1684349666175 (Hartree) NormRD= 0.0000005948771 SCF= 27 Eeigen=-5492.1683018480808 (Hartree) NormRD= 0.0000002114933 SCF= 28 Eeigen=-5492.1682271797781 (Hartree) NormRD= 0.0000000752049 SCF= 29 Eeigen=-5492.1681855641054 (Hartree) NormRD= 0.0000000267463 SCF= 30 Eeigen=-5492.1681625568353 (Hartree) NormRD= 0.0000000095134 SCF= 31 Eeigen=-5492.1681499668775 (Hartree) NormRD= 0.0000000033842 SCF= 32 Eeigen=-5492.1681431672514 (Hartree) NormRD= 0.0000000012039 SCF= 33 Eeigen=-5492.1681395572696 (Hartree) NormRD= 0.0000000004283 SCF= 34 Eeigen=-5492.1681376844363 (Hartree) NormRD= 0.0000000001524 SCF= 35 Eeigen=-5492.1681372815765 (Hartree) NormRD= 0.0000000001043 SCF= 36 Eeigen=-5492.1681372339117 (Hartree) NormRD= 0.0000000000988 SCF= 37 Eeigen=-5492.1681372291050 (Hartree) NormRD= 0.0000000000983 SCF= 38 Eeigen=-5492.1681372273570 (Hartree) NormRD= 0.0000000000981 SCF= 39 Eeigen=-5492.1681372256107 (Hartree) NormRD= 0.0000000000979 SCF= 40 Eeigen=-5492.1681372238609 (Hartree) NormRD= 0.0000000000977 SCF= 41 Eeigen=-5492.1681372221010 (Hartree) NormRD= 0.0000000000975 SCF= 42 Eeigen=-5492.1681372203484 (Hartree) NormRD= 0.0000000000973 SCF= 43 Eeigen=-5492.1681372186149 (Hartree) NormRD= 0.0000000000971 SCF= 44 Eeigen=-5492.1681372168759 (Hartree) NormRD= 0.0000000000969 SCF= 45 Eeigen=-5492.1681372151361 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1474.7409090679098 n= 2 l= 0 -236.3304140094035 n= 2 l= 1 -212.1561139258978 n= 3 l= 0 -50.8663992301772 n= 3 l= 1 -43.2132407341150 n= 3 l= 2 -31.9548674568000 n= 4 l= 0 -10.2662820160740 n= 4 l= 1 -7.7666144925478 n= 4 l= 2 -4.0679894607270 n= 4 l= 3 -0.1895247529118 n= 5 l= 0 -1.4873111082139 n= 5 l= 1 -0.8593403593096 n= 5 l= 2 -0.1160106236265 n= 6 l= 0 -0.1397723642746 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5492.1681372151361 Ekin = 9395.5693811706369 EHart = 3426.9868183129079 Exc = -203.0583161053638 Eec = -21472.3173311618593 Etot = Ekin + EHart + Exc + Eec Etot = -8852.8194477836787 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.48504051852222 l mu 0 1 -0.14043750503918 l mu 0 2 0.06943875904382 l mu 0 3 0.33662102077579 l mu 0 4 0.71667666363049 l mu 1 0 -0.85697610763272 l mu 1 1 -0.04480570994973 l mu 1 2 0.14269368064606 l mu 1 3 0.43294500851331 l mu 1 4 0.83171500574304 l mu 2 0 -0.11490206905633 l mu 2 1 0.07726068262612 l mu 2 2 0.29892789116182 l mu 2 3 0.62709206734894 l mu 2 4 1.05434181098581 l mu 3 0 -0.17968444413395 l mu 3 1 0.12059399035231 l mu 3 2 0.31673584457783 l mu 3 3 0.60409434076610 l mu 3 4 0.98551177318342 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5