*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Al_PBE11S Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Al_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 13 max.occupied.N 3 total.electron 13.0 valence.electron 3.0 # # 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 0.700 # 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 4 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 2.50 # 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 0.4 # default=1.0 pcc.ratio.origin 3.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 50.000 # 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 -55.5002565816293 -55.5002565816293 n= 2 l= 0 -3.9719343850086 -3.9719343850086 n= 2 l= 1 -2.5522961468788 -2.5685013124692 n= 3 l= 0 -0.2847597052586 -0.2847597052586 n= 3 l= 1 -0.0994407969579 -0.1000401459830 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -134.9760341933075 Ekin = 243.1343722299628 EHart = 113.0143229170990 Exc = -18.4183086712488 Eec = -580.4084927082442 Etot = Ekin + EHart + Exc + Eec Etot = -242.6781062324312 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3.2754069755 3.2754069755 L=0, dif of log deris for semi local = 50.8278092154 50.8278092154 L=1, dif of log deris for all electrons = 563.7074557596 566.5575268580 L=1, dif of log deris for semi local = 1569.7585307331 1377.1743568992 L=2, dif of log deris for all electrons = 1.4874034020 1.3145101092 L=2, dif of log deris for semi local = 41.5281863562 47.6199042412 *********************************************************** ** Core electron densities for PCC ** ***********************************************************