*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ni_PBE11H Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ni_PBE11H # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # 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 -301.4423592859517 -301.4423592859517 n= 2 l= 0 -36.0278970750476 -36.0278970750476 n= 2 l= 1 -30.7872074826743 -31.4287496146210 n= 3 l= 0 -4.0742943732277 -4.0742943732277 n= 3 l= 1 -2.5925720012246 -2.6735783033920 n= 3 l= 2 -0.3212041331714 -0.3299645421265 n= 4 l= 0 -0.2073074087400 -0.2073074087400 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -888.5547131928615 Ekin = 1546.1900399584511 EHart = 651.2129413600547 Exc = -63.3349221748534 Eec = -3655.1334683816453 Etot = Ekin + EHart + Exc + Eec Etot = -1521.0654092379930 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.1438066220 1.1438066220 L=0, dif of log deris for semi local = 767.8230556996 767.8230556996 L=1, dif of log deris for all electrons = 2.0209965106 6916.1156089139 L=1, dif of log deris for semi local = 93.1978776771 6535.5989717279 L=2, dif of log deris for all electrons = 51.5877773410 19.7492061950 L=2, dif of log deris for semi local = 1631.1649241662 1127.0636286270 L=3, dif of log deris for all electrons = 0.1162560394 0.1213138650 L=3, dif of log deris for semi local = 0.0180995642 0.0184176817 *********************************************************** ** Core electron densities for PCC ** ***********************************************************