*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sb_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sb_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 51 max.occupied.N 5 total.electron 51.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 70 # 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 7 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 80 # 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 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 50.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1110.6029114610560 -1110.6029114610560 n= 2 l= 0 -168.8717018853293 -168.8717018853293 n= 2 l= 1 -148.8242919376482 -158.0494013787087 n= 3 l= 0 -33.0855972154873 -33.0855972154873 n= 3 l= 1 -26.9462725562992 -28.6477954094649 n= 3 l= 2 -18.7249687112491 -19.0782075757243 n= 4 l= 0 -5.4390383245514 -5.4390383245514 n= 4 l= 1 -3.6232351703332 -3.9373952598876 n= 4 l= 2 -1.2002272766607 -1.2455859469185 n= 5 l= 0 -0.4669957748033 -0.4669957748033 n= 5 l= 1 -0.1682244974760 -0.1903652323157 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3948.8004966069302 Ekin = 6868.1660533055474 EHart = 2594.7004489178080 Exc = -169.5109503466833 Eec = -15786.0995806798801 Etot = Ekin + EHart + Exc + Eec Etot = -6492.7440288032085 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.2628835357 1.2628835357 L=0, dif of log deris for semi local = 0.8126410713 0.8126410713 L=1, dif of log deris for all electrons = 87.2289893019 6.0255272740 L=1, dif of log deris for semi local = 4411.7201149357 21.0455757717 L=2, dif of log deris for all electrons = 21.0955161683 454.0207997234 L=2, dif of log deris for semi local = 79.7921125799 257.1868041175 L=3, dif of log deris for all electrons = 0.0439252629 0.0581156515 L=3, dif of log deris for semi local = 1.8284936366 2.4368871575 *********************************************************** ** Core electron densities for PCC ** ***********************************************************