*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ga_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ga_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 31 max.occupied.N 4 total.electron 31.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 50 # 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-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.80 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 20 # 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 0.5 # 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 7.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1146.1040988904444 (Hartree) NormRD= 11.3697086766925 SCF= 2 Eeigen=-1130.2819557028345 (Hartree) NormRD= 17.9702225262493 SCF= 3 Eeigen=-1130.2710543780918 (Hartree) NormRD= 17.9329878990438 SCF= 4 Eeigen=-1126.7380996066677 (Hartree) NormRD= 4.4887183374900 SCF= 5 Eeigen=-1126.4717009394321 (Hartree) NormRD= 0.5187664770700 SCF= 6 Eeigen=-1125.2122928797526 (Hartree) NormRD= 0.0421464416646 SCF= 7 Eeigen=-1126.1422735258743 (Hartree) NormRD= 0.0053790582722 SCF= 8 Eeigen=-1125.0535256527519 (Hartree) NormRD= 0.0021924384802 SCF= 9 Eeigen=-1126.2150668515280 (Hartree) NormRD= 0.0023628085952 SCF= 10 Eeigen=-1125.6087515925628 (Hartree) NormRD= 0.0000105064252 SCF= 11 Eeigen=-1125.6073586408652 (Hartree) NormRD= 0.0000045319223 SCF= 12 Eeigen=-1125.6071364052937 (Hartree) NormRD= 0.0000007177524 SCF= 13 Eeigen=-1125.6070646480839 (Hartree) NormRD= 0.0000000611820 SCF= 14 Eeigen=-1125.6070642250986 (Hartree) NormRD= 0.0000000052291 SCF= 15 Eeigen=-1125.6070464430686 (Hartree) NormRD= 0.0000000004465 SCF= 16 Eeigen=-1125.6070593820421 (Hartree) NormRD= 0.0000000000390 SCF= 17 Eeigen=-1125.6070522886150 (Hartree) NormRD= 0.0000000000180 SCF= 18 Eeigen=-1125.6070522647940 (Hartree) NormRD= 0.0000000000175 SCF= 19 Eeigen=-1125.6070522629016 (Hartree) NormRD= 0.0000000000175 SCF= 20 Eeigen=-1125.6070522610114 (Hartree) NormRD= 0.0000000000175 SCF= 21 Eeigen=-1125.6070522591299 (Hartree) NormRD= 0.0000000000174 SCF= 22 Eeigen=-1125.6070522572511 (Hartree) NormRD= 0.0000000000174 SCF= 23 Eeigen=-1125.6070522553766 (Hartree) NormRD= 0.0000000000174 SCF= 24 Eeigen=-1125.6070522535056 (Hartree) NormRD= 0.0000000000173 SCF= 25 Eeigen=-1125.6070522516409 (Hartree) NormRD= 0.0000000000173 SCF= 26 Eeigen=-1125.6070522497814 (Hartree) NormRD= 0.0000000000173 SCF= 27 Eeigen=-1125.6070522479279 (Hartree) NormRD= 0.0000000000172 SCF= 28 Eeigen=-1125.6070522460768 (Hartree) NormRD= 0.0000000000172 SCF= 29 Eeigen=-1125.6070522442303 (Hartree) NormRD= 0.0000000000171 SCF= 30 Eeigen=-1125.6070522423900 (Hartree) NormRD= 0.0000000000171 SCF= 31 Eeigen=-1125.6070522405553 (Hartree) NormRD= 0.0000000000171 SCF= 32 Eeigen=-1125.6070522387238 (Hartree) NormRD= 0.0000000000170 SCF= 33 Eeigen=-1125.6070522368989 (Hartree) NormRD= 0.0000000000170 SCF= 34 Eeigen=-1125.6070522350753 (Hartree) NormRD= 0.0000000000170 SCF= 35 Eeigen=-1125.6070522332584 (Hartree) NormRD= 0.0000000000169 SCF= 36 Eeigen=-1125.6070522314465 (Hartree) NormRD= 0.0000000000169 SCF= 37 Eeigen=-1125.6070522296382 (Hartree) NormRD= 0.0000000000169 SCF= 38 Eeigen=-1125.6070522278351 (Hartree) NormRD= 0.0000000000168 SCF= 39 Eeigen=-1125.6070522260381 (Hartree) NormRD= 0.0000000000168 SCF= 40 Eeigen=-1125.6070522242424 (Hartree) NormRD= 0.0000000000168 SCF= 41 Eeigen=-1125.6070522224563 (Hartree) NormRD= 0.0000000000167 SCF= 42 Eeigen=-1125.6070522206692 (Hartree) NormRD= 0.0000000000167 SCF= 43 Eeigen=-1125.6070522188907 (Hartree) NormRD= 0.0000000000167 SCF= 44 Eeigen=-1125.6070522171117 (Hartree) NormRD= 0.0000000000166 SCF= 45 Eeigen=-1125.6070522153400 (Hartree) NormRD= 0.0000000000166 SCF= 46 Eeigen=-1125.6070522135765 (Hartree) NormRD= 0.0000000000166 SCF= 47 Eeigen=-1125.6070522118141 (Hartree) NormRD= 0.0000000000165 SCF= 48 Eeigen=-1125.6070522100570 (Hartree) NormRD= 0.0000000000165 SCF= 49 Eeigen=-1125.6070522083035 (Hartree) NormRD= 0.0000000000165 SCF= 50 Eeigen=-1125.6070522065540 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -374.8713841668445 -374.8713841668445 n= 2 l= 0 -46.2404888297409 -46.2404888297409 n= 2 l= 1 -39.9662552541683 -40.9790006365949 n= 3 l= 0 -5.4082197305369 -5.4082197305369 n= 3 l= 1 -3.5745277495758 -3.7080573864637 n= 3 l= 2 -0.7024445065792 -0.7194010710453 n= 4 l= 0 -0.3365089921947 -0.3365089921947 n= 4 l= 1 -0.0988617101087 -0.1033338886711 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1125.6070522065540 Ekin = 1981.4739385594721 EHart = 840.0723219639594 Exc = -72.7464620553202 Eec = -4690.8747858908255 Etot = Ekin + EHart + Exc + Eec Etot = -1942.0749874227140 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0662519739 0.0662519739 L=0, dif of log deris for semi local = 0.1865906413 0.1865906413 L=1, dif of log deris for all electrons = 0.1776976990 0.0106239863 L=1, dif of log deris for semi local = 6.5295876525 0.7352929847 L=2, dif of log deris for all electrons = 0.1298460864 0.2952850761 L=2, dif of log deris for semi local = 785.9717474256 1044.8459773427 L=3, dif of log deris for all electrons = 0.0007003763 0.0007280123 L=3, dif of log deris for semi local = 0.0003139958 0.0003192240 *********************************************************** ** Core electron densities for PCC ** ***********************************************************