*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pb_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pb_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 82 max.occupied.N 6 total.electron 82.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # 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 0.600 # 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 6 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 1.70 # 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 0.4 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 4000 # 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 -3221.9416030600687 -3221.9416030600687 n= 2 l= 0 -575.1626144887196 -575.1626144887196 n= 2 l= 1 -472.5875370797673 -552.6151481227071 n= 3 l= 0 -137.9308112647832 -137.9308112647832 n= 3 l= 1 -109.8500692586914 -127.6969662107446 n= 3 l= 2 -89.0745820732173 -92.8661163186979 n= 4 l= 0 -31.1693585008846 -31.1693585008846 n= 4 l= 1 -22.3636041262232 -26.7285831684555 n= 4 l= 2 -14.2782250551100 -15.0909840088710 n= 4 l= 3 -4.6944752525629 -4.8770430708091 n= 5 l= 0 -5.2211190725532 -5.2211190725532 n= 5 l= 1 -2.8946242993125 -3.7071143880859 n= 5 l= 2 -0.7161036294337 -0.8092445920762 n= 6 l= 0 -0.4313639944444 -0.4313639944444 n= 6 l= 1 -0.1102762648539 -0.1628742359822 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13030.4947378763409 Ekin = 24685.0957719912803 EHart = 8110.5408180317345 Exc = -385.6196965707999 Eec = -53435.5648562111455 Etot = Ekin + EHart + Exc + Eec Etot = -21025.5479627589302 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.5267266659 0.5267266659 L=0, dif of log deris for semi local = 1.5491029136 1.5491029136 L=1, dif of log deris for all electrons = 332.8009734416 2648.9141626439 L=1, dif of log deris for semi local = 1598.5634474591 1291.0460776082 L=2, dif of log deris for all electrons = 513.4516972368 39.0938819179 L=2, dif of log deris for semi local = 11542.6594829923 1304.2176774656 L=3, dif of log deris for all electrons = 0.6341973285 2.3087075877 L=3, dif of log deris for semi local = 1.5084120475 10.7374698873 *********************************************************** ** Core electron densities for PCC ** ***********************************************************