*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hf_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hf_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 72 max.occupied.N 6 total.electron 72.0 valence.electron 12.0 # # 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 0.4 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # 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 7.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.60 # 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 -2390.6708755654236 -2390.6708755654236 n= 2 l= 0 -408.1864595040096 -408.1864595040096 n= 2 l= 1 -346.1533741754472 -389.7465967769452 n= 3 l= 0 -92.9183378255274 -92.9183378255274 n= 3 l= 1 -75.4448146467360 -84.7792513296209 n= 3 l= 2 -59.6411445240767 -61.6741579075925 n= 4 l= 0 -18.6749385756443 -18.6749385756443 n= 4 l= 1 -13.2079674273613 -15.3510433187924 n= 4 l= 2 -7.3581770656847 -7.7495598496067 n= 4 l= 3 -0.5675111678882 -0.6308349951788 n= 5 l= 0 -2.4447265285103 -2.4447265285103 n= 5 l= 1 -1.2185949676529 -1.5041732802634 n= 5 l= 2 -0.0967276655076 -0.1129664307199 n= 6 l= 0 -0.1932967643938 -0.1932967643938 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9299.1080312679715 Ekin = 17065.6523486316182 EHart = 5945.0992546994703 Exc = -302.3239448439558 Eec = -37853.6643503163796 Etot = Ekin + EHart + Exc + Eec Etot = -15145.2366918292464 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2.6010562897 2.6010562897 L=0, dif of log deris for semi local = 949.2360049357 949.2360049357 L=1, dif of log deris for all electrons = 45167.6186310240 51190.4384720466 L=1, dif of log deris for semi local = 6217.7917884171 40626.3183012401 L=2, dif of log deris for all electrons = 0.0013799822 10.9834959767 L=2, dif of log deris for semi local = 0.0042101078 30.9320014060 *********************************************************** ** Core electron densities for PCC ** ***********************************************************