*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce7.0 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 2.197 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 7.00000 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=-5959.4780521137745 (Hartree) NormRD=53393.5357540410841 SCF= 2 Eeigen=-5953.5552392820900 (Hartree) NormRD=53391.8947303759633 SCF= 3 Eeigen=-6156.9098446092949 (Hartree) NormRD=17852.8327574236500 SCF= 4 Eeigen=-5968.4448947694636 (Hartree) NormRD=6057.2713086798931 SCF= 5 Eeigen=-5540.5347766581326 (Hartree) NormRD=1890.9639376447262 SCF= 6 Eeigen=-5529.6180237538811 (Hartree) NormRD=654.4233141523432 SCF= 7 Eeigen=-5513.3786828022066 (Hartree) NormRD=227.8854235006002 SCF= 8 Eeigen=-5502.7115683926904 (Hartree) NormRD= 79.6277745332541 SCF= 9 Eeigen=-5496.6233149916461 (Hartree) NormRD= 27.8914344716992 SCF= 10 Eeigen=-5493.1978552699338 (Hartree) NormRD= 9.7890020850304 SCF= 11 Eeigen=-5491.2432058151171 (Hartree) NormRD= 3.4413331197531 SCF= 12 Eeigen=-5490.1117926983143 (Hartree) NormRD= 1.2116105437009 SCF= 13 Eeigen=-5489.4532227007721 (Hartree) NormRD= 0.4272402499783 SCF= 14 Eeigen=-5489.0678584449315 (Hartree) NormRD= 0.1507914027083 SCF= 15 Eeigen=-5488.8424722821846 (Hartree) NormRD= 0.0532755360473 SCF= 16 Eeigen=-5488.7103824628475 (Hartree) NormRD= 0.0188399164524 SCF= 17 Eeigen=-5488.6329164818353 (Hartree) NormRD= 0.0066678797301 SCF= 18 Eeigen=-5488.5874683356533 (Hartree) NormRD= 0.0023616518981 SCF= 19 Eeigen=-5488.5607682500777 (Hartree) NormRD= 0.0008370054965 SCF= 20 Eeigen=-5488.5450777446495 (Hartree) NormRD= 0.0002968362710 SCF= 21 Eeigen=-5488.5362735810913 (Hartree) NormRD= 0.0001053179345 SCF= 22 Eeigen=-5488.5308943249556 (Hartree) NormRD= 0.0000373841676 SCF= 23 Eeigen=-5488.5276969923752 (Hartree) NormRD= 0.0000132753241 SCF= 24 Eeigen=-5488.5258091698097 (Hartree) NormRD= 0.0000047157578 SCF= 25 Eeigen=-5488.5246965707702 (Hartree) NormRD= 0.0000016756612 SCF= 26 Eeigen=-5488.5240411519108 (Hartree) NormRD= 0.0000005955670 SCF= 27 Eeigen=-5488.5236551165244 (Hartree) NormRD= 0.0000002117228 SCF= 28 Eeigen=-5488.5234271005193 (Hartree) NormRD= 0.0000000752804 SCF= 29 Eeigen=-5488.5232930634938 (Hartree) NormRD= 0.0000000267708 SCF= 30 Eeigen=-5488.5232148954601 (Hartree) NormRD= 0.0000000095213 SCF= 31 Eeigen=-5488.5231687137102 (Hartree) NormRD= 0.0000000033866 SCF= 32 Eeigen=-5488.5231415313365 (Hartree) NormRD= 0.0000000012047 SCF= 33 Eeigen=-5488.5231255560011 (Hartree) NormRD= 0.0000000004285 SCF= 34 Eeigen=-5488.5231161765105 (Hartree) NormRD= 0.0000000001525 SCF= 35 Eeigen=-5488.5231138187837 (Hartree) NormRD= 0.0000000001043 SCF= 36 Eeigen=-5488.5231135231061 (Hartree) NormRD= 0.0000000000989 SCF= 37 Eeigen=-5488.5231134931191 (Hartree) NormRD= 0.0000000000983 SCF= 38 Eeigen=-5488.5231134821488 (Hartree) NormRD= 0.0000000000981 SCF= 39 Eeigen=-5488.5231134711739 (Hartree) NormRD= 0.0000000000979 SCF= 40 Eeigen=-5488.5231134602509 (Hartree) NormRD= 0.0000000000977 SCF= 41 Eeigen=-5488.5231134492888 (Hartree) NormRD= 0.0000000000975 SCF= 42 Eeigen=-5488.5231134383312 (Hartree) NormRD= 0.0000000000973 SCF= 43 Eeigen=-5488.5231134274245 (Hartree) NormRD= 0.0000000000971 SCF= 44 Eeigen=-5488.5231134165397 (Hartree) NormRD= 0.0000000000969 SCF= 45 Eeigen=-5488.5231134056403 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1474.6459516600344 n= 2 l= 0 -236.2608684417546 n= 2 l= 1 -212.0884220984709 n= 3 l= 0 -50.8039354812977 n= 3 l= 1 -43.1482996898031 n= 3 l= 2 -31.8938830027451 n= 4 l= 0 -10.2056307347200 n= 4 l= 1 -7.7048506295184 n= 4 l= 2 -4.0070030666304 n= 4 l= 3 -0.1310614128826 n= 5 l= 0 -1.4294380075613 n= 5 l= 1 -0.8030889033419 n= 5 l= 2 -0.0651409598595 n= 6 l= 0 -0.0792168808018 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5488.5231134056403 Ekin = 9396.0901684144428 EHart = 3430.2892451959742 Exc = -203.1251379473092 Eec = -21475.7113621447388 Etot = Ekin + EHart + Exc + Eec Etot = -8852.4570864816305 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.42725225170620 l mu 0 1 -0.08007751981946 l mu 0 2 0.43589054885550 l mu 0 3 1.23972216509132 l mu 0 4 2.30394123118614 l mu 1 0 -0.80083215584976 l mu 1 1 0.05576836598558 l mu 1 2 0.61341076655933 l mu 1 3 1.45796575420644 l mu 1 4 2.55318359228822 l mu 2 0 -0.06388024212189 l mu 2 1 0.32073898748038 l mu 2 2 0.96480564347814 l mu 2 3 1.86160117803177 l mu 2 4 2.98925502240391 l mu 3 0 -0.12156019342411 l mu 3 1 0.32080153966497 l mu 3 2 0.84683019669188 l mu 3 3 1.62600608642337 l mu 3 4 2.67720021921811 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5