*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce9.0 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 2.398 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 1.60000 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 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=-5959.5807110785772 (Hartree) NormRD=53393.4328761544384 SCF= 2 Eeigen=-5953.6998920338901 (Hartree) NormRD=53391.0061616128078 SCF= 3 Eeigen=-6157.0566273354798 (Hartree) NormRD=17855.6454896604409 SCF= 4 Eeigen=-5968.9066985152931 (Hartree) NormRD=6055.8987715343374 SCF= 5 Eeigen=-5541.8360091181903 (Hartree) NormRD=1890.7288690409030 SCF= 6 Eeigen=-5529.9389040918968 (Hartree) NormRD=654.4536060211871 SCF= 7 Eeigen=-5513.6624731031861 (Hartree) NormRD=227.8867664579610 SCF= 8 Eeigen=-5503.3235925044355 (Hartree) NormRD= 79.6143824543821 SCF= 9 Eeigen=-5497.7500669148267 (Hartree) NormRD= 27.8803969082077 SCF= 10 Eeigen=-5494.8417256604926 (Hartree) NormRD= 9.7829789673741 SCF= 11 Eeigen=-5493.2951519412663 (Hartree) NormRD= 3.4386185206842 SCF= 12 Eeigen=-5492.4480333646679 (Hartree) NormRD= 1.2106831223983 SCF= 13 Eeigen=-5491.9740195251452 (Hartree) NormRD= 0.4267661383274 SCF= 14 Eeigen=-5491.7051099481268 (Hartree) NormRD= 0.1506161335880 SCF= 15 Eeigen=-5491.5516585768528 (Hartree) NormRD= 0.0532120101059 SCF= 16 Eeigen=-5491.4637479435623 (Hartree) NormRD= 0.0188172811816 SCF= 17 Eeigen=-5491.4136989256931 (Hartree) NormRD= 0.0066598090493 SCF= 18 Eeigen=-5491.3846915053191 (Hartree) NormRD= 0.0023587956850 SCF= 19 Eeigen=-5491.3679342256846 (Hartree) NormRD= 0.0008360002090 SCF= 20 Eeigen=-5491.3582538843011 (Hartree) NormRD= 0.0002964675673 SCF= 21 Eeigen=-5491.3526570119884 (Hartree) NormRD= 0.0001051894821 SCF= 22 Eeigen=-5491.3494177213242 (Hartree) NormRD= 0.0000373392724 SCF= 23 Eeigen=-5491.3475432127207 (Hartree) NormRD= 0.0000132596561 SCF= 24 Eeigen=-5491.3464581953622 (Hartree) NormRD= 0.0000047103028 SCF= 25 Eeigen=-5491.3458303444640 (Hartree) NormRD= 0.0000016737666 SCF= 26 Eeigen=-5491.3454673077758 (Hartree) NormRD= 0.0000005949107 SCF= 27 Eeigen=-5491.3452576404907 (Hartree) NormRD= 0.0000002115032 SCF= 28 Eeigen=-5491.3451333426492 (Hartree) NormRD= 0.0000000752004 SCF= 29 Eeigen=-5491.3450660990047 (Hartree) NormRD= 0.0000000267435 SCF= 30 Eeigen=-5491.3450267507678 (Hartree) NormRD= 0.0000000095119 SCF= 31 Eeigen=-5491.3450041338037 (Hartree) NormRD= 0.0000000033835 SCF= 32 Eeigen=-5491.3449912303768 (Hartree) NormRD= 0.0000000012036 SCF= 33 Eeigen=-5491.3449839082614 (Hartree) NormRD= 0.0000000004282 SCF= 34 Eeigen=-5491.3449797762514 (Hartree) NormRD= 0.0000000001523 SCF= 35 Eeigen=-5491.3449787841710 (Hartree) NormRD= 0.0000000001042 SCF= 36 Eeigen=-5491.3449786617375 (Hartree) NormRD= 0.0000000000988 SCF= 37 Eeigen=-5491.3449786493502 (Hartree) NormRD= 0.0000000000983 SCF= 38 Eeigen=-5491.3449786448227 (Hartree) NormRD= 0.0000000000981 SCF= 39 Eeigen=-5491.3449786402634 (Hartree) NormRD= 0.0000000000979 SCF= 40 Eeigen=-5491.3449786357332 (Hartree) NormRD= 0.0000000000977 SCF= 41 Eeigen=-5491.3449786312203 (Hartree) NormRD= 0.0000000000975 SCF= 42 Eeigen=-5491.3449786266974 (Hartree) NormRD= 0.0000000000973 SCF= 43 Eeigen=-5491.3449786221727 (Hartree) NormRD= 0.0000000000971 SCF= 44 Eeigen=-5491.3449786176643 (Hartree) NormRD= 0.0000000000969 SCF= 45 Eeigen=-5491.3449786131378 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1474.7126196925383 n= 2 l= 0 -236.3135569994251 n= 2 l= 1 -212.1401058717372 n= 3 l= 0 -50.8526089129529 n= 3 l= 1 -43.1983265535287 n= 3 l= 2 -31.9417685729693 n= 4 l= 0 -10.2531383783229 n= 4 l= 1 -7.7529478391773 n= 4 l= 2 -4.0546345204299 n= 4 l= 3 -0.1768597555269 n= 5 l= 0 -1.4745524933749 n= 5 l= 1 -0.8467538620513 n= 5 l= 2 -0.1050946436034 n= 6 l= 0 -0.1286177839100 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5491.3449786131378 Ekin = 9395.7039840084635 EHart = 3427.6702671943635 Exc = -203.0707891091168 Eec = -21472.9795453448023 Etot = Ekin + EHart + Exc + Eec Etot = -8852.6760832510918 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.47231842439264 l mu 0 1 -0.12931590638210 l mu 0 2 0.16469484294327 l mu 0 3 0.60244691525301 l mu 0 4 1.20573378135070 l mu 1 0 -0.84443187692846 l mu 1 1 -0.02378751765137 l mu 1 2 0.27403648531722 l mu 1 3 0.74181756570880 l mu 1 4 1.36920354082260 l mu 2 0 -0.10397789549206 l mu 2 1 0.14288967417403 l mu 2 2 0.50002187799342 l mu 2 3 1.01397321836153 l mu 2 4 1.67376747745950 l mu 3 0 -0.16713522426869 l mu 3 1 0.18122127311204 l mu 3 2 0.48396493038594 l mu 3 3 0.92658632934550 l mu 3 4 1.51987551270612 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5