*************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Sr_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sr_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 38 max.occupied.N 5 total.electron 38.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # 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 1.90 # 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 0.25 # 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 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 3200 # 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 -584.7181572853792 -584.7181572853792 n= 2 l= 0 -79.1288558462634 -79.1288558462634 n= 2 l= 1 -69.5099184187277 -72.0185140321452 n= 3 l= 0 -12.2301303506720 -12.2301303506720 n= 3 l= 1 -9.2621195788387 -9.6465288126964 n= 3 l= 2 -4.6562462283505 -4.7232422372908 n= 4 l= 0 -1.4969342949106 -1.4969342949106 n= 4 l= 1 -0.8211533002890 -0.8636081196199 n= 5 l= 0 -0.1293745090847 -0.1293745090847 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1888.6698736877770 Ekin = 3282.1303032579244 EHart = 1324.8246991896499 Exc = -104.8626238881765 Eec = -7684.3351545719515 Etot = Ekin + EHart + Exc + Eec Etot = -3182.2427760125538 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 76.8891926708 76.8891926708 L=0, dif of log deris for semi local = 899.4599820673 899.4599820673 L=1, dif of log deris for all electrons = 380.9213251246 0.5435390519 L=1, dif of log deris for semi local = 4270.4875459055 11810.2905175910 L=2, dif of log deris for all electrons = 0.1729930570 0.0809782311 L=2, dif of log deris for semi local = 0.3558232043 0.1149547554 L=3, dif of log deris for all electrons = 53.7403550290 48.9004246929 L=3, dif of log deris for semi local = 18.6193406066 16.4151864960 *********************************************************** ** Core electron densities for PCC ** ***********************************************************