*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pd_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pd_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 46 max.occupied.N 5 total.electron 46.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 0.400 # 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # 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 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 0.25 # default=1.0 pcc.ratio.origin 5.5 # 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 60.000 # default=20.000 (Hartree) num.of.partition 3200 # 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 -885.8335596370168 -885.8335596370168 n= 2 l= 0 -129.3623189459891 -129.3623189459891 n= 2 l= 1 -114.2060443534210 -120.0426571132226 n= 3 l= 0 -23.3964197271095 -23.3964197271095 n= 3 l= 1 -18.7042730896109 -19.7213447373419 n= 3 l= 2 -11.9739120220320 -12.1766068896927 n= 4 l= 0 -3.2510668924936 -3.2510668924936 n= 4 l= 1 -1.9458296353797 -2.1117726270394 n= 4 l= 2 -0.2443029917402 -0.2615637385671 n= 5 l= 0 -0.1712751172935 -0.1712751172935 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3037.0827650355636 Ekin = 5285.8393669637344 EHart = 2057.2812861498528 Exc = -139.5688490473223 Eec = -12252.4287737026880 Etot = Ekin + EHart + Exc + Eec Etot = -5048.8769696364234 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 20.2025670444 20.2025670444 L=0, dif of log deris for semi local = 1203.6006636963 1203.6006636963 L=1, dif of log deris for all electrons = 38691.5394302752 11930.0692143853 L=1, dif of log deris for semi local = 23710.7804318783 4077.1429224596 L=2, dif of log deris for all electrons = 0.0201128661 0.0206177429 L=2, dif of log deris for semi local = 0.0109735717 0.0079044838 L=3, dif of log deris for all electrons = 115314.6901465083 128299.3989289451 L=3, dif of log deris for semi local = 48436.7277362455 179534.3040256544 *********************************************************** ** Core electron densities for PCC ** ***********************************************************