*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sn_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sn_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 50 max.occupied.N 5 total.electron 50.0 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 0.700 # 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 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 0.3 # 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 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 -1063.3615107741230 -1063.3615107741230 n= 2 l= 0 -160.4110988694911 -160.4110988694911 n= 2 l= 1 -141.4456224559152 -149.8954633774472 n= 3 l= 0 -30.9354678655208 -30.9354678655208 n= 3 l= 1 -25.1085610000730 -26.6509040839863 n= 3 l= 2 -17.1891428918441 -17.5071704964572 n= 4 l= 0 -4.8960306933636 -4.8960306933636 n= 4 l= 1 -3.1940212368632 -3.4709060701631 n= 4 l= 2 -0.9246581994094 -0.9626412707056 n= 5 l= 0 -0.3845811819005 -0.3845811819005 n= 5 l= 1 -0.1292691623000 -0.1454718257260 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3752.4666187222497 Ekin = 6530.3878839361214 EHart = 2484.1048325239412 Exc = -164.1962835537625 Eec = -15037.7124410497672 Etot = Ekin + EHart + Exc + Eec Etot = -6187.4160081434675 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2.4509188690 2.4509188690 L=0, dif of log deris for semi local = 162307.2405151946 162307.2405151946 L=1, dif of log deris for all electrons = 4608.2515774161 0.1545991480 L=1, dif of log deris for semi local = 1299727.1697440003 11.5313333839 L=2, dif of log deris for all electrons = 0.0813849895 1866850.5334521877 L=2, dif of log deris for semi local = 2.4180498246 125431.5104332874 L=3, dif of log deris for all electrons = 0.0105063380 0.0102330443 L=3, dif of log deris for semi local = 0.5817913926 0.9064791281 *********************************************************** ** Core electron densities for PCC ** ***********************************************************