*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mo_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mo_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 42 max.occupied.N 5 total.electron 42.0 valence.electron 14.0 # # 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 0.12 # default=1.0 pcc.ratio.origin 7.0 # 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 -727.0978347065357 -727.0978347065357 n= 2 l= 0 -102.6249498365440 -102.6249498365440 n= 2 l= 1 -90.5135895665066 -94.4203905492372 n= 3 l= 0 -17.4580939693540 -17.4580939693540 n= 3 l= 1 -13.6906828420471 -14.3336288064069 n= 3 l= 2 -8.0383481951361 -8.1599224433026 n= 4 l= 0 -2.3562511740577 -2.3562511740577 n= 4 l= 1 -1.3804082738337 -1.4712752296650 n= 4 l= 2 -0.1338678590124 -0.1412934835142 n= 5 l= 0 -0.1501872938260 -0.1501872938260 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2428.3336290184088 Ekin = 4209.6979340454809 EHart = 1661.6720033885206 Exc = -123.4098973846652 Eec = -9801.1162511931398 Etot = Ekin + EHart + Exc + Eec Etot = -4053.1562111438034 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1034.6846383971 1034.6846383971 L=0, dif of log deris for semi local = 3536.7406082988 3536.7406082988 L=1, dif of log deris for all electrons = 163.8714860853 48.8783791849 L=1, dif of log deris for semi local = 2579.6912405277 6322.8133059604 L=2, dif of log deris for all electrons = 0.0002101941 0.0004472190 L=2, dif of log deris for semi local = 0.0000001660 0.0001271653 L=3, dif of log deris for all electrons = 0.4223698677 0.3422636119 L=3, dif of log deris for semi local = 0.5031120380 0.4476432611 *********************************************************** ** Core electron densities for PCC ** ***********************************************************