*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ni_CA11H Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ni_CA11H # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 28 max.occupied.N 4 total.electron 28.0 valence.electron 18.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 0.08 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 2000 # 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 -300.8912718271698 -300.8912718271698 n= 2 l= 0 -35.9622338417000 -35.9622338417000 n= 2 l= 1 -30.7708645939036 -31.4110828429899 n= 3 l= 0 -4.0546841755063 -4.0546841755063 n= 3 l= 1 -2.5877350404272 -2.6692322703550 n= 3 l= 2 -0.3308213739275 -0.3396286640980 n= 4 l= 0 -0.2155294037039 -0.2155294037039 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -887.2459828912894 Ekin = 1543.2695017768954 EHart = 651.0323736242769 Exc = -60.8004531400770 Eec = -3652.0767594070758 Etot = Ekin + EHart + Exc + Eec Etot = -1518.5753371459805 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 651314.2623583709 651314.2623583709 L=0, dif of log deris for semi local = 290021.9557432904 290021.9557432904 L=1, dif of log deris for all electrons = 46.5498427862 4.4212565678 L=1, dif of log deris for semi local = 6480.2300800786 67.8658913073 L=2, dif of log deris for all electrons = 74.3774245956 897.9550073779 L=2, dif of log deris for semi local = 1238.4140018814 2038.6239802611 L=3, dif of log deris for all electrons = 0.9028198034 0.9487262501 L=3, dif of log deris for semi local = 0.0740142661 0.0759855588 *********************************************************** ** Core electron densities for PCC ** ***********************************************************