*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cl_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cl_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 17 max.occupied.N 3 total.electron 17.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.1 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.08 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 4.5 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 45.000 # default=20.000 (Hartree) num.of.partition 1400 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-265.8627206702928 (Hartree) NormRD= 0.2639853496063 SCF= 2 Eeigen=-265.6365445705078 (Hartree) NormRD= 0.2254914997041 SCF= 3 Eeigen=-265.6338960343666 (Hartree) NormRD= 0.2222938233002 SCF= 4 Eeigen=-265.4505649797148 (Hartree) NormRD= 0.0552070590039 SCF= 5 Eeigen=-265.3729699823361 (Hartree) NormRD= 0.0062682479593 SCF= 6 Eeigen=-265.3548614883258 (Hartree) NormRD= 0.0004120103063 SCF= 7 Eeigen=-265.3509977295355 (Hartree) NormRD= 0.0000176166280 SCF= 8 Eeigen=-265.3505460508093 (Hartree) NormRD= 0.0000006036470 SCF= 9 Eeigen=-265.3503041887943 (Hartree) NormRD= 0.0000000208037 SCF= 10 Eeigen=-265.3503522348857 (Hartree) NormRD= 0.0000000007539 SCF= 11 Eeigen=-265.3503079440405 (Hartree) NormRD= 0.0000000000265 SCF= 12 Eeigen=-265.3503249201058 (Hartree) NormRD= 0.0000000000041 SCF= 13 Eeigen=-265.3503248267097 (Hartree) NormRD= 0.0000000000040 SCF= 14 Eeigen=-265.3503248210415 (Hartree) NormRD= 0.0000000000040 SCF= 15 Eeigen=-265.3503248153842 (Hartree) NormRD= 0.0000000000040 SCF= 16 Eeigen=-265.3503248097371 (Hartree) NormRD= 0.0000000000040 SCF= 17 Eeigen=-265.3503248041013 (Hartree) NormRD= 0.0000000000040 SCF= 18 Eeigen=-265.3503247984752 (Hartree) NormRD= 0.0000000000040 SCF= 19 Eeigen=-265.3503247928605 (Hartree) NormRD= 0.0000000000040 SCF= 20 Eeigen=-265.3503247872568 (Hartree) NormRD= 0.0000000000040 SCF= 21 Eeigen=-265.3503247816627 (Hartree) NormRD= 0.0000000000039 SCF= 22 Eeigen=-265.3503247760815 (Hartree) NormRD= 0.0000000000039 SCF= 23 Eeigen=-265.3503247705085 (Hartree) NormRD= 0.0000000000039 SCF= 24 Eeigen=-265.3503247649487 (Hartree) NormRD= 0.0000000000039 SCF= 25 Eeigen=-265.3503247593977 (Hartree) NormRD= 0.0000000000039 SCF= 26 Eeigen=-265.3503247538581 (Hartree) NormRD= 0.0000000000039 SCF= 27 Eeigen=-265.3503247483288 (Hartree) NormRD= 0.0000000000039 SCF= 28 Eeigen=-265.3503247428098 (Hartree) NormRD= 0.0000000000039 SCF= 29 Eeigen=-265.3503247373019 (Hartree) NormRD= 0.0000000000039 SCF= 30 Eeigen=-265.3503247318036 (Hartree) NormRD= 0.0000000000039 SCF= 31 Eeigen=-265.3503247263164 (Hartree) NormRD= 0.0000000000039 SCF= 32 Eeigen=-265.3503247208405 (Hartree) NormRD= 0.0000000000039 SCF= 33 Eeigen=-265.3503247153740 (Hartree) NormRD= 0.0000000000038 SCF= 34 Eeigen=-265.3503247099180 (Hartree) NormRD= 0.0000000000038 SCF= 35 Eeigen=-265.3503247044729 (Hartree) NormRD= 0.0000000000038 SCF= 36 Eeigen=-265.3503246990390 (Hartree) NormRD= 0.0000000000038 SCF= 37 Eeigen=-265.3503246936143 (Hartree) NormRD= 0.0000000000038 SCF= 38 Eeigen=-265.3503246882005 (Hartree) NormRD= 0.0000000000038 SCF= 39 Eeigen=-265.3503246827953 (Hartree) NormRD= 0.0000000000038 SCF= 40 Eeigen=-265.3503246774023 (Hartree) NormRD= 0.0000000000038 SCF= 41 Eeigen=-265.3503246720200 (Hartree) NormRD= 0.0000000000038 SCF= 42 Eeigen=-265.3503246666473 (Hartree) NormRD= 0.0000000000038 SCF= 43 Eeigen=-265.3503246612846 (Hartree) NormRD= 0.0000000000038 SCF= 44 Eeigen=-265.3503246559321 (Hartree) NormRD= 0.0000000000038 SCF= 45 Eeigen=-265.3503246505898 (Hartree) NormRD= 0.0000000000038 SCF= 46 Eeigen=-265.3503246452576 (Hartree) NormRD= 0.0000000000037 SCF= 47 Eeigen=-265.3503246399359 (Hartree) NormRD= 0.0000000000037 SCF= 48 Eeigen=-265.3503246346243 (Hartree) NormRD= 0.0000000000037 SCF= 49 Eeigen=-265.3503246293236 (Hartree) NormRD= 0.0000000000037 SCF= 50 Eeigen=-265.3503246240310 (Hartree) NormRD= 0.0000000000037 SCF= 51 Eeigen=-265.3503246187504 (Hartree) NormRD= 0.0000000000037 SCF= 52 Eeigen=-265.3503246134798 (Hartree) NormRD= 0.0000000000037 SCF= 53 Eeigen=-265.3503246082189 (Hartree) NormRD= 0.0000000000037 SCF= 54 Eeigen=-265.3503246029673 (Hartree) NormRD= 0.0000000000037 SCF= 55 Eeigen=-265.3503245977266 (Hartree) NormRD= 0.0000000000037 SCF= 56 Eeigen=-265.3503245924964 (Hartree) NormRD= 0.0000000000037 SCF= 57 Eeigen=-265.3503245872748 (Hartree) NormRD= 0.0000000000037 SCF= 58 Eeigen=-265.3503245820640 (Hartree) NormRD= 0.0000000000037 SCF= 59 Eeigen=-265.3503245768631 (Hartree) NormRD= 0.0000000000036 SCF= 60 Eeigen=-265.3503245716715 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -100.7309299053259 -100.7309299053259 n= 2 l= 0 -9.2448238389340 -9.2448238389340 n= 2 l= 1 -7.0154178932172 -7.0775905442347 n= 3 l= 0 -0.7596710832302 -0.7596710832302 n= 3 l= 1 -0.3177634768029 -0.3224163649315 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -265.3503245716715 Ekin = 462.2912498579350 EHart = 203.4252613321517 Exc = -26.7292683209508 Eec = -1099.1537945409887 Etot = Ekin + EHart + Exc + Eec Etot = -460.1665516718527 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0025712029 0.0025712029 L=0, dif of log deris for semi local = 0.1182880939 0.1182880939 L=1, dif of log deris for all electrons = 97.6566170041 78665.3551609896 L=1, dif of log deris for semi local = 286.5521990948 61864.3272997041 L=2, dif of log deris for all electrons = 0.1031827614 0.1078975433 L=2, dif of log deris for semi local = 1.6730406873 1.7907147216 L=3, dif of log deris for all electrons = 0.0000097217 0.0000099206 L=3, dif of log deris for semi local = 0.0000003516 0.0000003565 *********************************************************** ** Core electron densities for PCC ** ***********************************************************