*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce10.0 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 2.485 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 10.00000 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=-5959.6252206286763 (Hartree) NormRD=53393.3274089609404 SCF= 2 Eeigen=-5953.7626747090344 (Hartree) NormRD=53390.6210639875135 SCF= 3 Eeigen=-6157.1194193708443 (Hartree) NormRD=17855.2526910223314 SCF= 4 Eeigen=-5968.9276748983657 (Hartree) NormRD=6056.2814980950607 SCF= 5 Eeigen=-5541.7731988202922 (Hartree) NormRD=1890.8798893734997 SCF= 6 Eeigen=-5530.0020427792761 (Hartree) NormRD=654.5025227753450 SCF= 7 Eeigen=-5513.7288243354478 (Hartree) NormRD=227.9042486034081 SCF= 8 Eeigen=-5503.4027807291213 (Hartree) NormRD= 79.6201793478637 SCF= 9 Eeigen=-5497.8896814290601 (Hartree) NormRD= 27.8804177633479 SCF= 10 Eeigen=-5495.0773345057514 (Hartree) NormRD= 9.7825080869732 SCF= 11 Eeigen=-5493.6259959366344 (Hartree) NormRD= 3.4385582275539 SCF= 12 Eeigen=-5492.8538583441741 (Hartree) NormRD= 1.2104425956284 SCF= 13 Eeigen=-5492.4303588535840 (Hartree) NormRD= 0.4266782264873 SCF= 14 Eeigen=-5492.1939995863813 (Hartree) NormRD= 0.1505827017344 SCF= 15 Eeigen=-5492.0608832153430 (Hartree) NormRD= 0.0532030753644 SCF= 16 Eeigen=-5491.9847442251903 (Hartree) NormRD= 0.0188141217728 SCF= 17 Eeigen=-5491.9415372845697 (Hartree) NormRD= 0.0066587557073 SCF= 18 Eeigen=-5491.9168984642483 (Hartree) NormRD= 0.0023584432700 SCF= 19 Eeigen=-5491.9028359034755 (Hartree) NormRD= 0.0008358821371 SCF= 20 Eeigen=-5491.8947742211649 (Hartree) NormRD= 0.0002964284095 SCF= 21 Eeigen=-5491.8901552138759 (Hartree) NormRD= 0.0001051768498 SCF= 22 Eeigen=-5491.8875058609328 (Hartree) NormRD= 0.0000373352411 SCF= 23 Eeigen=-5491.8859885265174 (Hartree) NormRD= 0.0000132584061 SCF= 24 Eeigen=-5491.8851171032020 (Hartree) NormRD= 0.0000047099299 SCF= 25 Eeigen=-5491.8846176635252 (Hartree) NormRD= 0.0000016736620 SCF= 26 Eeigen=-5491.8843319692814 (Hartree) NormRD= 0.0000005948845 SCF= 27 Eeigen=-5491.8841689379751 (Hartree) NormRD= 0.0000002114912 SCF= 28 Eeigen=-5491.8840761934034 (Hartree) NormRD= 0.0000000752024 SCF= 29 Eeigen=-5491.8840236403457 (Hartree) NormRD= 0.0000000267447 SCF= 30 Eeigen=-5491.8839940064927 (Hartree) NormRD= 0.0000000095126 SCF= 31 Eeigen=-5491.8839773964755 (Hartree) NormRD= 0.0000000033838 SCF= 32 Eeigen=-5491.8839681548852 (Hartree) NormRD= 0.0000000012038 SCF= 33 Eeigen=-5491.8839630597049 (Hartree) NormRD= 0.0000000004283 SCF= 34 Eeigen=-5491.8839602824573 (Hartree) NormRD= 0.0000000001524 SCF= 35 Eeigen=-5491.8839596434891 (Hartree) NormRD= 0.0000000001043 SCF= 36 Eeigen=-5491.8839595658546 (Hartree) NormRD= 0.0000000000988 SCF= 37 Eeigen=-5491.8839595580121 (Hartree) NormRD= 0.0000000000983 SCF= 38 Eeigen=-5491.8839595551235 (Hartree) NormRD= 0.0000000000981 SCF= 39 Eeigen=-5491.8839595522659 (Hartree) NormRD= 0.0000000000979 SCF= 40 Eeigen=-5491.8839595493891 (Hartree) NormRD= 0.0000000000977 SCF= 41 Eeigen=-5491.8839595465452 (Hartree) NormRD= 0.0000000000975 SCF= 42 Eeigen=-5491.8839595436693 (Hartree) NormRD= 0.0000000000973 SCF= 43 Eeigen=-5491.8839595408153 (Hartree) NormRD= 0.0000000000971 SCF= 44 Eeigen=-5491.8839595379750 (Hartree) NormRD= 0.0000000000969 SCF= 45 Eeigen=-5491.8839595351237 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1474.7292747655629 n= 2 l= 0 -236.3242671217909 n= 2 l= 1 -212.1503712100125 n= 3 l= 0 -50.8617260830576 n= 3 l= 1 -43.2080288916045 n= 3 l= 2 -31.9505265124525 n= 4 l= 0 -10.2619105980437 n= 4 l= 1 -7.7619912317395 n= 4 l= 2 -4.0635124999968 n= 4 l= 3 -0.1853355852263 n= 5 l= 0 -1.4830512093612 n= 5 l= 1 -0.8551087607116 n= 5 l= 2 -0.1123632648803 n= 6 l= 0 -0.1362052202412 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5491.8839595351237 Ekin = 9395.6262198557306 EHart = 3427.2051253086875 Exc = -203.0620588596931 Eec = -21472.5217787436668 Etot = Ekin + EHart + Exc + Eec Etot = -8852.7524924389418 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.48079818488038 l mu 0 1 -0.13688214865433 l mu 0 2 0.10575319722132 l mu 0 3 0.44388260459759 l mu 0 4 0.91747457630574 l mu 1 0 -0.85276380019262 l mu 1 1 -0.03762174476136 l mu 1 2 0.19451406589962 l mu 1 3 0.55878754756308 l mu 1 4 1.05357427982923 l mu 2 0 -0.11125605117731 l mu 2 1 0.10273585939567 l mu 2 2 0.38096836453272 l mu 2 3 0.78716238026244 l mu 2 4 1.31260314533151 l mu 3 0 -0.17554231636599 l mu 3 1 0.14536407226767 l mu 3 2 0.38637732067056 l mu 3 3 0.73854590312947 l mu 3 4 1.20814867380024 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5