*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ge_PBE13 Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ge_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 32 max.occupied.N 4 total.electron 32.0 valence.electron 4.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 0.600 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 7 # 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 2.00 # 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 0.6 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # 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 2200 # 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 -402.2999796867169 -402.2999796867169 n= 2 l= 0 -50.3256171252413 -50.3256171252413 n= 2 l= 1 -43.5966058875526 -44.7659650162603 n= 3 l= 0 -6.1781628262130 -6.1781628262130 n= 3 l= 1 -4.1881478675736 -4.3449776603819 n= 3 l= 2 -1.0630626091455 -1.0844745753696 n= 4 l= 0 -0.4298106559102 -0.4298106559102 n= 4 l= 1 -0.1402686208274 -0.1471108164810 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1220.1792952433520 Ekin = 2145.9062227031950 EHart = 903.4370572812834 Exc = -79.6840202771992 Eec = -5069.6290332841863 Etot = Ekin + EHart + Exc + Eec Etot = -2099.9697735769073 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2.8335503748 2.8335503748 L=0, dif of log deris for semi local = 0.5625875827 0.5625875827 L=1, dif of log deris for all electrons = 5.7699731533 10.6207918004 L=1, dif of log deris for semi local = 35.0980579554 28.4550185043 L=2, dif of log deris for all electrons = 261.4768145150 17.4277017274 L=2, dif of log deris for semi local = 1640.3356316813 559.4300844860 L=3, dif of log deris for all electrons = 4975.7413318025 4886.6855505750 L=3, dif of log deris for semi local = 6912.8112496025 6759.2251804617 *********************************************************** ** Core electron densities for PCC ** ***********************************************************