*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Po_PBE13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Po_PBE13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 84 max.occupied.N 6 total.electron 84.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # default=2000 # # SCF # scf.maxIter 70 # 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 0.350 # 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 1.60 # default=smallest_cutoff_vps local.origin.ratio 1.80 # 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 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 4000 # 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 -3409.2632161306628 -3409.2632161306628 n= 2 l= 0 -614.0441399585677 -614.0441399585677 n= 2 l= 1 -500.7852607917488 -590.5529314144843 n= 3 l= 0 -148.8655697657771 -148.8655697657771 n= 3 l= 1 -118.0111312573352 -138.1694915455257 n= 3 l= 2 -96.1084800177407 -100.3578491798993 n= 4 l= 0 -34.5479300804509 -34.5479300804509 n= 4 l= 1 -24.8652231892057 -29.8619843804517 n= 4 l= 2 -16.2818581966377 -17.2119751021875 n= 4 l= 3 -6.1251674666417 -6.3420713937852 n= 5 l= 0 -6.2145492879437 -6.2145492879437 n= 5 l= 1 -3.5790227232341 -4.5656692047082 n= 5 l= 2 -1.1288381295368 -1.2530092086144 n= 6 l= 0 -0.6008020893033 -0.6008020893033 n= 6 l= 1 -0.1744843054554 -0.2609884177817 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13908.0962247880361 Ekin = 26504.6580713096992 EHart = 8568.9012387656712 Exc = -402.0191614090656 Eec = -57028.1910972194528 Etot = Ekin + EHart + Exc + Eec Etot = -22356.6509485531496 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 5667.7516663691 5667.7516663691 L=0, dif of log deris for semi local = 425.8414024551 425.8414024551 L=1, dif of log deris for all electrons = 2914.4282769155 1.0939499230 L=1, dif of log deris for semi local = 699.5359645842 0.4041683844 L=2, dif of log deris for all electrons = 100.4675842085 214.4676156108 L=2, dif of log deris for semi local = 832.8570572995 210.9163675485 L=3, dif of log deris for all electrons = 0.0591278394 0.1062481707 L=3, dif of log deris for semi local = 312.4712782696 5.0473920448 *********************************************************** ** Core electron densities for PCC ** ***********************************************************