*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hg_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hg_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 80 max.occupied.N 6 total.electron 80.0 valence.electron 18.0 # # 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 0.800 # 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 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.20 # default=smallest_cutoff_vps local.origin.ratio 2.22 # 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 0.45 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 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 -3041.8200997769691 -3041.8200997769691 n= 2 l= 0 -538.1218531375850 -538.1218531375850 n= 2 l= 1 -445.2865519889999 -516.4904446663872 n= 3 l= 0 -127.5832318156880 -127.5832318156880 n= 3 l= 1 -102.0348094528096 -117.7992696780087 n= 3 l= 2 -82.3381930080990 -85.7104237756363 n= 4 l= 0 -28.0078419918394 -28.0078419918394 n= 4 l= 1 -20.0015647385855 -23.8050462061368 n= 4 l= 2 -12.3956132110355 -13.1030575851593 n= 4 l= 3 -3.3788381345805 -3.5309810761975 n= 5 l= 0 -4.2910288506545 -4.2910288506545 n= 5 l= 1 -2.2417230735362 -2.9060685427010 n= 5 l= 2 -0.3287127272930 -0.3947628927632 n= 6 l= 0 -0.2499239082251 -0.2499239082251 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12191.5669444787945 Ekin = 22972.2168476503721 EHart = 7667.4766477772155 Exc = -369.5594975400520 Eec = -50018.4545713487896 Etot = Ekin + EHart + Exc + Eec Etot = -19748.3205734612529 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1416.5532246191 1416.5532246191 L=0, dif of log deris for semi local = 41.8698888698 41.8698888698 L=1, dif of log deris for all electrons = 196.9399290791 0.0041144302 L=1, dif of log deris for semi local = 1145.6304979846 17264.1108699247 L=2, dif of log deris for all electrons = 0.4046248006 0.6356834805 L=2, dif of log deris for semi local = 0.4161475210 0.6294020414 L=3, dif of log deris for all electrons = 0.0009236897 0.0170402210 L=3, dif of log deris for semi local = 150.0873426147 76.4180892717 *********************************************************** ** Core electron densities for PCC ** ***********************************************************