*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce8.0 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 2.303 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 8.00000 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=-5959.5319582251768 (Hartree) NormRD=53393.5226209089451 SCF= 2 Eeigen=-5953.6312331070158 (Hartree) NormRD=53391.4109078005640 SCF= 3 Eeigen=-6156.9866326215906 (Hartree) NormRD=17853.1670863769359 SCF= 4 Eeigen=-5968.5576467005485 (Hartree) NormRD=6057.1070666072173 SCF= 5 Eeigen=-5540.6021852044869 (Hartree) NormRD=1890.8654465748639 SCF= 6 Eeigen=-5529.6935896157811 (Hartree) NormRD=654.3799488255567 SCF= 7 Eeigen=-5513.5638559195313 (Hartree) NormRD=227.8562988500925 SCF= 8 Eeigen=-5503.1622631445680 (Hartree) NormRD= 79.6076936971854 SCF= 9 Eeigen=-5497.4239332486268 (Hartree) NormRD= 27.8806246460397 SCF= 10 Eeigen=-5494.3222824479462 (Hartree) NormRD= 9.7840090745993 SCF= 11 Eeigen=-5492.6121729553588 (Hartree) NormRD= 3.4392439266736 SCF= 12 Eeigen=-5491.6471938002887 (Hartree) NormRD= 1.2109570918773 SCF= 13 Eeigen=-5491.0963887422586 (Hartree) NormRD= 0.4268920800971 SCF= 14 Eeigen=-5490.7784862819926 (Hartree) NormRD= 0.1506642234449 SCF= 15 Eeigen=-5490.5949686191607 (Hartree) NormRD= 0.0532296431652 SCF= 16 Eeigen=-5490.4886527182116 (Hartree) NormRD= 0.0188234777276 SCF= 17 Eeigen=-5490.4269608490940 (Hartree) NormRD= 0.0066620173838 SCF= 18 Eeigen=-5490.3911176232496 (Hartree) NormRD= 0.0023595688651 SCF= 19 Eeigen=-5490.3702620676358 (Hartree) NormRD= 0.0008362682021 SCF= 20 Eeigen=-5490.3581114243980 (Hartree) NormRD= 0.0002965597281 SCF= 21 Eeigen=-5490.3510213428008 (Hartree) NormRD= 0.0001052215483 SCF= 22 Eeigen=-5490.3468938699789 (Hartree) NormRD= 0.0000373500486 SCF= 23 Eeigen=-5490.3444850685328 (Hartree) NormRD= 0.0000132632981 SCF= 24 Eeigen=-5490.3430766757965 (Hartree) NormRD= 0.0000047115228 SCF= 25 Eeigen=-5490.3422538111636 (Hartree) NormRD= 0.0000016741712 SCF= 26 Eeigen=-5490.3417732276939 (Hartree) NormRD= 0.0000005950433 SCF= 27 Eeigen=-5490.3414926805108 (Hartree) NormRD= 0.0000002115503 SCF= 28 Eeigen=-5490.3413263364664 (Hartree) NormRD= 0.0000000752196 SCF= 29 Eeigen=-5490.3412272361629 (Hartree) NormRD= 0.0000000267453 SCF= 30 Eeigen=-5490.3411756632313 (Hartree) NormRD= 0.0000000095125 SCF= 31 Eeigen=-5490.3411445684415 (Hartree) NormRD= 0.0000000033836 SCF= 32 Eeigen=-5490.3411263620637 (Hartree) NormRD= 0.0000000012036 SCF= 33 Eeigen=-5490.3411157968931 (Hartree) NormRD= 0.0000000004282 SCF= 34 Eeigen=-5490.3411096906930 (Hartree) NormRD= 0.0000000001523 SCF= 35 Eeigen=-5490.3411081842605 (Hartree) NormRD= 0.0000000001042 SCF= 36 Eeigen=-5490.3411079966099 (Hartree) NormRD= 0.0000000000988 SCF= 37 Eeigen=-5490.3411079775587 (Hartree) NormRD= 0.0000000000983 SCF= 38 Eeigen=-5490.3411079705920 (Hartree) NormRD= 0.0000000000981 SCF= 39 Eeigen=-5490.3411079636335 (Hartree) NormRD= 0.0000000000979 SCF= 40 Eeigen=-5490.3411079566840 (Hartree) NormRD= 0.0000000000977 SCF= 41 Eeigen=-5490.3411079497491 (Hartree) NormRD= 0.0000000000975 SCF= 42 Eeigen=-5490.3411079427888 (Hartree) NormRD= 0.0000000000973 SCF= 43 Eeigen=-5490.3411079358575 (Hartree) NormRD= 0.0000000000971 SCF= 44 Eeigen=-5490.3411079289344 (Hartree) NormRD= 0.0000000000969 SCF= 45 Eeigen=-5490.3411079220014 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1474.6869439662273 n= 2 l= 0 -236.2944819891389 n= 2 l= 1 -212.1215091788667 n= 3 l= 0 -50.8353760474898 n= 3 l= 1 -43.1804514477055 n= 3 l= 2 -31.9249196065874 n= 4 l= 0 -10.2363686909689 n= 4 l= 1 -7.7358888888443 n= 4 l= 2 -4.0377752929006 n= 4 l= 3 -0.1606508945785 n= 5 l= 0 -1.4584683214510 n= 5 l= 1 -0.8310843001592 n= 5 l= 2 -0.0911776440397 n= 6 l= 0 -0.1127247322475 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5490.3411079220014 Ekin = 9395.8404537987790 EHart = 3428.5866773922298 Exc = -203.0891149683061 Eec = -21473.9212081285623 Etot = Ekin + EHart + Exc + Eec Etot = -8852.5831919058601 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.45625606381555 l mu 0 1 -0.11346948680492 l mu 0 2 0.26348023701065 l mu 0 3 0.84636736300982 l mu 0 4 1.63534362316546 l mu 1 0 -0.82879042512784 l mu 1 1 0.00296060352958 l mu 1 2 0.40097149726955 l mu 1 3 1.01877507122546 l mu 1 4 1.83513672914017 l mu 2 0 -0.09002319701364 l mu 2 1 0.20858998360951 l mu 2 2 0.67987253785579 l mu 2 3 1.34776813028041 l mu 2 4 2.19722182173914 l mu 3 0 -0.15102116988905 l mu 3 1 0.23531332591338 l mu 3 2 0.62669106409763 l mu 3 3 1.20148810957246 l mu 3 4 1.97546497518999 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5