*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name P_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile P_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 15 max.occupied.N 3 total.electron 15.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # 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 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # 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 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 0.15 # default=1.0 pcc.ratio.origin 5.00 # 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 1200 # default=300 matching.point.ratio 0.70 # 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 -76.5405522971066 -76.5405522971066 n= 2 l= 0 -6.3885819951259 -6.3885819951259 n= 2 l= 1 -4.5604110333175 -4.5940799309752 n= 3 l= 0 -0.5128622707366 -0.5128622707366 n= 3 l= 1 -0.2015062090197 -0.2034709292049 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -194.9549317261535 Ekin = 343.0773470623452 EHart = 153.5993706103801 Exc = -22.9728452271716 Eec = -815.6086944168742 Etot = Ekin + EHart + Exc + Eec Etot = -341.9048219713204 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0194676589 0.0194676589 L=0, dif of log deris for semi local = 4.0355657476 4.0355657476 L=1, dif of log deris for all electrons = 20.3499179674 1950.7090498743 L=1, dif of log deris for semi local = 198.4830873774 338508.4352850968 L=2, dif of log deris for all electrons = 1.5205370216 1.7070084646 L=2, dif of log deris for semi local = 0.9547213002 1.0393592883 *********************************************************** ** Core electron densities for PCC ** ***********************************************************