*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ba_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ba_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 56 max.occupied.N 6 total.electron 56.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -9.7 # 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 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 2.40 # 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 0.15 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # 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 3000 # 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 -1365.3337476546526 -1365.3337476546526 n= 2 l= 0 -215.5928789051780 -215.5928789051780 n= 2 l= 1 -189.1447590603005 -203.1250367459262 n= 3 l= 0 -45.4742926648689 -45.4742926648689 n= 3 l= 1 -37.5310374109017 -40.2322119062466 n= 3 l= 2 -27.7303216689801 -28.3054465631333 n= 4 l= 0 -8.9086677108746 -8.9086677108746 n= 4 l= 1 -6.4400789384448 -7.0025453083166 n= 4 l= 2 -3.2267332135581 -3.3221196329173 n= 5 l= 0 -1.2264852805729 -1.2264852805729 n= 5 l= 1 -0.6588689552842 -0.7343398707973 n= 6 l= 0 -0.1182597448438 -0.1182597448438 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5040.8384039035791 Ekin = 8735.9271735068614 EHart = 3173.0147363679457 Exc = -196.9050147056004 Eec = -19866.9779186643791 Etot = Ekin + EHart + Exc + Eec Etot = -8154.9410234951720 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 28.0885622546 28.0885622546 L=0, dif of log deris for semi local = 754.6176578382 754.6176578382 L=1, dif of log deris for all electrons = 7594.2776091554 54841.1343024578 L=1, dif of log deris for semi local = 12015.0238282084 15.1254596755 L=2, dif of log deris for all electrons = 3.4542000833 0.1553791588 L=2, dif of log deris for semi local = 5.0016222374 0.1122704856 L=3, dif of log deris for all electrons = 41.3518186116 97.0025849978 L=3, dif of log deris for semi local = 1729.4871509419 469988.6386898342 *********************************************************** ** Core electron densities for PCC ** ***********************************************************