*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ta_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ta_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 73 max.occupied.N 6 total.electron 73.0 valence.electron 13.0 # # 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 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 0.500 # 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 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.3 # default=1.0 pcc.ratio.origin 6.0 # 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 30000.0 # 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 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 -2465.4960567504368 -2465.4960567504368 n= 2 l= 0 -422.9576678312975 -422.9576678312975 n= 2 l= 1 -357.8636352217264 -404.3252330902581 n= 3 l= 0 -96.8215174300238 -96.8215174300238 n= 3 l= 1 -78.5201128314342 -88.5182551916566 n= 3 l= 2 -62.2485816433060 -64.4230235578088 n= 4 l= 0 -19.7145778379446 -19.7145778379446 n= 4 l= 1 -13.9871144177301 -16.2877497063020 n= 4 l= 2 -7.9178316391095 -8.3395533546559 n= 4 l= 3 -0.8413493634360 -0.9131981827061 n= 5 l= 0 -2.6536685343312 -2.6536685343312 n= 5 l= 1 -1.3444965437708 -1.6629405876774 n= 5 l= 2 -0.1208193092078 -0.1417279228988 n= 6 l= 0 -0.1997190858997 -0.1997190858997 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9630.5356323570923 Ekin = 17721.4518116759536 EHart = 6145.2876109308500 Exc = -314.3972322803662 Eec = -39233.9121131925203 Etot = Ekin + EHart + Exc + Eec Etot = -15681.5699228660833 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 55.4583890164 55.4583890164 L=0, dif of log deris for semi local = 1956.6038736403 1956.6038736403 L=1, dif of log deris for all electrons = 162.3897492552 1709.9226859088 L=1, dif of log deris for semi local = 612407.6287442648 3259.7400300759 L=2, dif of log deris for all electrons = 0.0023823756 0.0344833900 L=2, dif of log deris for semi local = 0.0000337392 0.0753227468 *********************************************************** ** Core electron densities for PCC ** ***********************************************************