*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Be_CA19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Be_CA19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 4 max.occupied.N 2 total.electron 4.0 valence.electron 2.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 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 0.800 # 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 4 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 1.20 # 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 0.1 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # 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 40.000 # default=20.000 (Hartree) num.of.partition 1000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen= -8.0954935616936 (Hartree) NormRD= 0.0011936556703 SCF= 2 Eeigen= -8.1951410214619 (Hartree) NormRD= 0.0007704760590 SCF= 3 Eeigen= -8.1948825375944 (Hartree) NormRD= 0.0007651797760 SCF= 4 Eeigen= -8.1580270325208 (Hartree) NormRD= 0.0001882074080 SCF= 5 Eeigen= -8.1350880080651 (Hartree) NormRD= 0.0000227443245 SCF= 6 Eeigen= -8.1271582032086 (Hartree) NormRD= 0.0000019602274 SCF= 7 Eeigen= -8.1251748741314 (Hartree) NormRD= 0.0000001493196 SCF= 8 Eeigen= -8.1247470867317 (Hartree) NormRD= 0.0000000097936 SCF= 9 Eeigen= -8.1246512882655 (Hartree) NormRD= 0.0000000004807 SCF= 10 Eeigen= -8.1246293922358 (Hartree) NormRD= 0.0000000000212 SCF= 11 Eeigen= -8.1246270550211 (Hartree) NormRD= 0.0000000000082 SCF= 12 Eeigen= -8.1246270239590 (Hartree) NormRD= 0.0000000000081 SCF= 13 Eeigen= -8.1246270201873 (Hartree) NormRD= 0.0000000000081 SCF= 14 Eeigen= -8.1246270164188 (Hartree) NormRD= 0.0000000000080 SCF= 15 Eeigen= -8.1246270126540 (Hartree) NormRD= 0.0000000000080 SCF= 16 Eeigen= -8.1246270088928 (Hartree) NormRD= 0.0000000000080 SCF= 17 Eeigen= -8.1246270051353 (Hartree) NormRD= 0.0000000000080 SCF= 18 Eeigen= -8.1246270013815 (Hartree) NormRD= 0.0000000000080 SCF= 19 Eeigen= -8.1246269976313 (Hartree) NormRD= 0.0000000000080 SCF= 20 Eeigen= -8.1246269938848 (Hartree) NormRD= 0.0000000000079 SCF= 21 Eeigen= -8.1246269901420 (Hartree) NormRD= 0.0000000000079 SCF= 22 Eeigen= -8.1246269864027 (Hartree) NormRD= 0.0000000000079 SCF= 23 Eeigen= -8.1246269826671 (Hartree) NormRD= 0.0000000000079 SCF= 24 Eeigen= -8.1246269789351 (Hartree) NormRD= 0.0000000000079 SCF= 25 Eeigen= -8.1246269752068 (Hartree) NormRD= 0.0000000000079 SCF= 26 Eeigen= -8.1246269714821 (Hartree) NormRD= 0.0000000000078 SCF= 27 Eeigen= -8.1246269677610 (Hartree) NormRD= 0.0000000000078 SCF= 28 Eeigen= -8.1246269640435 (Hartree) NormRD= 0.0000000000078 SCF= 29 Eeigen= -8.1246269603297 (Hartree) NormRD= 0.0000000000078 SCF= 30 Eeigen= -8.1246269566195 (Hartree) NormRD= 0.0000000000078 SCF= 31 Eeigen= -8.1246269529129 (Hartree) NormRD= 0.0000000000078 SCF= 32 Eeigen= -8.1246269492098 (Hartree) NormRD= 0.0000000000078 SCF= 33 Eeigen= -8.1246269455104 (Hartree) NormRD= 0.0000000000077 SCF= 34 Eeigen= -8.1246269418146 (Hartree) NormRD= 0.0000000000077 SCF= 35 Eeigen= -8.1246269381224 (Hartree) NormRD= 0.0000000000077 SCF= 36 Eeigen= -8.1246269344337 (Hartree) NormRD= 0.0000000000077 SCF= 37 Eeigen= -8.1246269307487 (Hartree) NormRD= 0.0000000000077 SCF= 38 Eeigen= -8.1246269270673 (Hartree) NormRD= 0.0000000000077 SCF= 39 Eeigen= -8.1246269233894 (Hartree) NormRD= 0.0000000000077 SCF= 40 Eeigen= -8.1246269197151 (Hartree) NormRD= 0.0000000000076 SCF= 41 Eeigen= -8.1246269160444 (Hartree) NormRD= 0.0000000000076 SCF= 42 Eeigen= -8.1246269123773 (Hartree) NormRD= 0.0000000000076 SCF= 43 Eeigen= -8.1246269087137 (Hartree) NormRD= 0.0000000000076 SCF= 44 Eeigen= -8.1246269050537 (Hartree) NormRD= 0.0000000000076 SCF= 45 Eeigen= -8.1246269013973 (Hartree) NormRD= 0.0000000000076 SCF= 46 Eeigen= -8.1246268977444 (Hartree) NormRD= 0.0000000000075 SCF= 47 Eeigen= -8.1246268940950 (Hartree) NormRD= 0.0000000000075 SCF= 48 Eeigen= -8.1246268904493 (Hartree) NormRD= 0.0000000000075 SCF= 49 Eeigen= -8.1246268868070 (Hartree) NormRD= 0.0000000000075 SCF= 50 Eeigen= -8.1246268831683 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -3.8562697304560 -3.8562697304560 n= 2 l= 0 -0.2060437111282 -0.2060437111282 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8.1246268831683 Ekin = 14.3175378024693 EHart = 7.1170577650679 Exc = -2.5146759264269 Eec = -33.3690843924524 Etot = Ekin + EHart + Exc + Eec Etot = -14.4491647513421 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.2998993249 0.2998993249 L=0, dif of log deris for semi local = 13.7482097571 13.7482097571 L=1, dif of log deris for all electrons = 8.8312085866 8.7294278959 L=1, dif of log deris for semi local = 6.4486587755 6.3564304456 L=2, dif of log deris for all electrons = 0.0000027990 0.0000017286 L=2, dif of log deris for semi local = 0.0000919403 0.0000862657 *********************************************************** ** Core electron densities for PCC ** ***********************************************************