*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name V_PBE13 Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile V_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 23 max.occupied.N 4 total.electron 23.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 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 7 # default=6 scf.criterion 1.0e-14 # 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 1.40 # 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 100 # 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 0.06 # default=1.0 pcc.ratio.origin 12.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # 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 60.000 # default=20.000 (Hartree) num.of.partition 2200 # 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 -196.9658300878578 -196.9658300878578 n= 2 l= 0 -22.1201735194658 -22.1201735194658 n= 2 l= 1 -18.3831814244319 -18.6437547823597 n= 3 l= 0 -2.5776504541806 -2.5776504541806 n= 3 l= 1 -1.6062707070853 -1.6367910853604 n= 3 l= 2 -0.1882832320006 -0.1906873361850 n= 4 l= 0 -0.1727537472431 -0.1727537472431 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -565.0512654674848 Ekin = 959.5103905404263 EHart = 397.3691750252083 Exc = -45.1475655504648 Eec = -2260.9282518866062 Etot = Ekin + EHart + Exc + Eec Etot = -949.1962518714363 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2.1157316413 2.1157316413 L=0, dif of log deris for semi local = 1632.3511846659 1632.3511846659 L=1, dif of log deris for all electrons = 36924.9281359330 0.1901619962 L=1, dif of log deris for semi local = 52487.6896310476 73.2174300618 L=2, dif of log deris for all electrons = 77.8719352924 4090.3124392097 L=2, dif of log deris for semi local = 8868.2239422700 30407.4734172105 L=3, dif of log deris for all electrons = 0.0550441874 0.1192074339 L=3, dif of log deris for semi local = 0.1232493056 0.1239603998 *********************************************************** ** Core electron densities for PCC ** ***********************************************************