*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name H_CA11 Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile H_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 1 max.ocupied.N 1 total.electron 1.0 valence.electron 1.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.700 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 2 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 0.80 # default=smallest_cutoff_vps local.origin.ratio 4.20 # 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 50 # 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 OFF # ON|OFF pcc.ratio 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 20 # default=7 radial.cutoff.pao 6.0 # 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 80.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen= -0.4241323862045 (Hartree) NormRD= 0.0112890388323 SCF= 2 Eeigen= -0.4562677304512 (Hartree) NormRD= 0.0118621213757 SCF= 3 Eeigen= -0.4560277103613 (Hartree) NormRD= 0.0118320724008 SCF= 4 Eeigen= -0.3583770199132 (Hartree) NormRD= 0.0028000930896 SCF= 5 Eeigen= -0.2845134151733 (Hartree) NormRD= 0.0002320762299 SCF= 6 Eeigen= -0.2514074461857 (Hartree) NormRD= 0.0000225434324 SCF= 7 Eeigen= -0.2386766227228 (Hartree) NormRD= 0.0000092562993 SCF= 8 Eeigen= -0.2347069040468 (Hartree) NormRD= 0.0000019325686 SCF= 9 Eeigen= -0.2339090986115 (Hartree) NormRD= 0.0000002277848 SCF= 10 Eeigen= -0.2337338161314 (Hartree) NormRD= 0.0000000217428 SCF= 11 Eeigen= -0.2336925421473 (Hartree) NormRD= 0.0000000018880 SCF= 12 Eeigen= -0.2336824450490 (Hartree) NormRD= 0.0000000001566 SCF= 13 Eeigen= -0.2336799555685 (Hartree) NormRD= 0.0000000000127 SCF= 14 Eeigen= -0.2336798615315 (Hartree) NormRD= 0.0000000000100 SCF= 15 Eeigen= -0.2336798604782 (Hartree) NormRD= 0.0000000000100 SCF= 16 Eeigen= -0.2336798597251 (Hartree) NormRD= 0.0000000000100 SCF= 17 Eeigen= -0.2336798589728 (Hartree) NormRD= 0.0000000000100 SCF= 18 Eeigen= -0.2336798582214 (Hartree) NormRD= 0.0000000000100 SCF= 19 Eeigen= -0.2336798574707 (Hartree) NormRD= 0.0000000000099 SCF= 20 Eeigen= -0.2336798567209 (Hartree) NormRD= 0.0000000000099 SCF= 21 Eeigen= -0.2336798559720 (Hartree) NormRD= 0.0000000000099 SCF= 22 Eeigen= -0.2336798552238 (Hartree) NormRD= 0.0000000000099 SCF= 23 Eeigen= -0.2336798544765 (Hartree) NormRD= 0.0000000000099 SCF= 24 Eeigen= -0.2336798537300 (Hartree) NormRD= 0.0000000000098 SCF= 25 Eeigen= -0.2336798529844 (Hartree) NormRD= 0.0000000000098 SCF= 26 Eeigen= -0.2336798522396 (Hartree) NormRD= 0.0000000000098 SCF= 27 Eeigen= -0.2336798514955 (Hartree) NormRD= 0.0000000000098 SCF= 28 Eeigen= -0.2336798507524 (Hartree) NormRD= 0.0000000000098 SCF= 29 Eeigen= -0.2336798500100 (Hartree) NormRD= 0.0000000000097 SCF= 30 Eeigen= -0.2336798492684 (Hartree) NormRD= 0.0000000000097 SCF= 31 Eeigen= -0.2336798485277 (Hartree) NormRD= 0.0000000000097 SCF= 32 Eeigen= -0.2336798477878 (Hartree) NormRD= 0.0000000000097 SCF= 33 Eeigen= -0.2336798470487 (Hartree) NormRD= 0.0000000000097 SCF= 34 Eeigen= -0.2336798463104 (Hartree) NormRD= 0.0000000000096 SCF= 35 Eeigen= -0.2336798455730 (Hartree) NormRD= 0.0000000000096 SCF= 36 Eeigen= -0.2336798448363 (Hartree) NormRD= 0.0000000000096 SCF= 37 Eeigen= -0.2336798441005 (Hartree) NormRD= 0.0000000000096 SCF= 38 Eeigen= -0.2336798433655 (Hartree) NormRD= 0.0000000000096 SCF= 39 Eeigen= -0.2336798426313 (Hartree) NormRD= 0.0000000000095 SCF= 40 Eeigen= -0.2336798418979 (Hartree) NormRD= 0.0000000000095 SCF= 41 Eeigen= -0.2336798411653 (Hartree) NormRD= 0.0000000000095 SCF= 42 Eeigen= -0.2336798404336 (Hartree) NormRD= 0.0000000000095 SCF= 43 Eeigen= -0.2336798397026 (Hartree) NormRD= 0.0000000000095 SCF= 44 Eeigen= -0.2336798389724 (Hartree) NormRD= 0.0000000000094 SCF= 45 Eeigen= -0.2336798382431 (Hartree) NormRD= 0.0000000000094 SCF= 46 Eeigen= -0.2336798375146 (Hartree) NormRD= 0.0000000000094 SCF= 47 Eeigen= -0.2336798367868 (Hartree) NormRD= 0.0000000000094 SCF= 48 Eeigen= -0.2336798360599 (Hartree) NormRD= 0.0000000000094 SCF= 49 Eeigen= -0.2336798353338 (Hartree) NormRD= 0.0000000000093 SCF= 50 Eeigen= -0.2336798346084 (Hartree) NormRD= 0.0000000000093 SCF= 51 Eeigen= -0.2336798338839 (Hartree) NormRD= 0.0000000000093 SCF= 52 Eeigen= -0.2336798331602 (Hartree) NormRD= 0.0000000000093 SCF= 53 Eeigen= -0.2336798324373 (Hartree) NormRD= 0.0000000000093 SCF= 54 Eeigen= -0.2336798317152 (Hartree) NormRD= 0.0000000000092 SCF= 55 Eeigen= -0.2336798309938 (Hartree) NormRD= 0.0000000000092 SCF= 56 Eeigen= -0.2336798302733 (Hartree) NormRD= 0.0000000000092 SCF= 57 Eeigen= -0.2336798295536 (Hartree) NormRD= 0.0000000000092 SCF= 58 Eeigen= -0.2336798288347 (Hartree) NormRD= 0.0000000000092 SCF= 59 Eeigen= -0.2336798281165 (Hartree) NormRD= 0.0000000000092 SCF= 60 Eeigen= -0.2336798273992 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -0.2336798273992 -0.2336798273992 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -0.2336798273992 Ekin = 0.4248608801801 EHart = 0.2827912343814 Exc = -0.2327357125269 Eec = -0.9208364254116 Etot = Ekin + EHart + Exc + Eec Etot = -0.4459200233769 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.9126573422 0.9126573422 L=0, dif of log deris for semi local = 0.0067087772 0.0067087772 L=1, dif of log deris for all electrons = 0.0000000908 0.0000001172 L=1, dif of log deris for semi local = 0.0000000005 0.0000000005