*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mn_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mn_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 25 max.occupied.N 4 total.electron 25.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 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 0.500 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-12 # 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 2 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 3.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.05 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 5 # 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 20.000 # default=20.000 (Hartree) num.of.partition 1200 # 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 -236.0356643881078 -236.0356643881078 n= 2 l= 0 -27.3034246512721 -27.3034246512721 n= 2 l= 1 -23.0038314846741 -23.3866099338953 n= 3 l= 0 -3.1512769369577 -3.1512769369577 n= 3 l= 1 -1.9880393735279 -2.0346527815992 n= 3 l= 2 -0.2462842232339 -0.2506046349687 n= 4 l= 0 -0.1876272926935 -0.1876272926935 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -685.8376094046580 Ekin = 1173.6481629676898 EHart = 488.0157728635705 Exc = -51.9683529832250 Eec = -2768.2757992447018 Etot = Ekin + EHart + Exc + Eec Etot = -1158.5802163966666 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2.0663932918 2.0663932918 L=0, dif of log deris for semi local = 12.1212018095 12.1212018095 L=1, dif of log deris for all electrons = 7.6881407433 0.0276805544 L=1, dif of log deris for semi local = 193.7615499339 5.6514606608 L=2, dif of log deris for all electrons = 4.4705736100 1.0619280145 L=2, dif of log deris for semi local = 7.7307822797 7.8258302185 L=3, dif of log deris for all electrons = 46.1169088613 83.3820704107 L=3, dif of log deris for semi local = 154.1696595623 135.9629290034 *********************************************************** ** Core electron densities for PCC ** ***********************************************************