*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si_PBE13_SCH2p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si_PBE13_SCH2p # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 14 max.occupied.N 3 total.electron 14.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # 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 70 # 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 0.1 # 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 7.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 PAO.potential.charge 1.0 # default=0.0 ***************************************************** 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 -66.6527905303711 -66.6527905303711 n= 2 l= 0 -5.7913283289935 -5.7913283289935 n= 2 l= 1 -4.2102260298173 -4.2359422323697 n= 3 l= 0 -0.4848722295806 -0.4848722295806 n= 3 l= 1 -0.2018131560628 -0.2034674280968 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -167.5813237095972 Ekin = 286.9141611875725 EHart = 124.2730425003707 Exc = -19.8562267519152 Eec = -677.4722539619933 Etot = Ekin + EHart + Exc + Eec Etot = -286.1412770259653 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 57.3466006645 57.3466006645 L=0, dif of log deris for semi local = 8267.8944102613 8267.8944102613 L=1, dif of log deris for all electrons = 0.0595395459 0.1217470481 L=1, dif of log deris for semi local = 4.1135679722 11.2857721529 L=2, dif of log deris for all electrons = 7.6068292596 7.2922942875 L=2, dif of log deris for semi local = 1.0194223533 0.9975088903 *********************************************************** ** Core electron densities for PCC ** ***********************************************************