Sorry, I made a mistake: My setting: DM.MixingWeight =0.001 and DM.NumberPulay (not DM.MixingWeight) = 8.
regards, Lun On Sun, Nov 22, 2009 at 12:42 AM, L.Yue <[email protected]> wrote: > Hello! Siesta users: > > I'm simulating the Pd(001) surface system with 23 layers. A > convergence is hard to get: Ddmax stays at 0.0002. I think > DM.MixingWeight (0.001) and DM.MixingWeight (8) is enough small/big. > Does anybody has an advice? > > The convergence of 15-layer system is no problem. > > best regards, > Lun > > ###### Pd(001)_surface_23.fdf > SystemName fcc Pd LDA # Descriptive name of the system > SystemLabel Pd # Short name for naming files > > # Output options > > LongOutput true > WriteCoorXmol true > SaveRho true > > # Species and atoms > > NumberOfSpecies 1 > NumberOfAtoms 23 > %block ChemicalSpeciesLabel > 1 46 Pd > %endblock ChemicalSpeciesLabel > > # Basis > PAO.EnergyShift 50 meV > PAO.BasisSize DZP > > LatticeConstant 3.89 Ang > > %block LatticeVectors > 0.500 0.500 0.000 > -0.500 0.500 0.000 > 0.000 0.000 16.000 > %endblock LatticeVectors > > %block kgrid_Monkhorst_Pack > 46 0 0 0.0 > 0 46 0 0.0 > 0 0 1 0.0 > %endblock kgrid_Monkhorst_Pack > > %block BandLines > 1 1.000 1.000 1.000 L # Begin at L > 40 0.000 0.000 0.000 \Gamma # 20 points from L to gamma > 45 0.000 1.000 0.000 X # 25 points from gamma to X > 15 1.000 1.000 0.000 M # 10 points from W to K > 45 0.000 0.000 0.000 \Gamma # 30 points from K to gamma > %endblock BandLines > > %block ProjectedDensityOfStates > -20.00 5.00 0.100 1500 eV > %endblock ProjectedDensityOfStates > > xc.functional LDA # Exchange-correlation functional > xc.authors CA # Exchange-correlation version > > SpinPolarized true # Logical parameters are: yes or no > > MeshCutoff 350. Ry # Mesh cutoff. real space mesh > > # SCF options > MaxSCFIterations 200 # Maximum number of SCF iter > DM.Tolerance 1.d-4 # Tolerance in maximum difference > # between input and output DM > DM.MixSCF1 true > Diag.DivideAndConquer false > Diag.ParallelOverK true > UseSaveData true > #DM.UseSaveDM true # to use continuation files > DM.NumberPulay 8 > DM.PulayOnFile false > DM.MixingWeight 0.001 > DM.NumberKick 20 > DM.KickMixingWeight 0.1 > > SolutionMethod diagon # OrderN or Diagon > OccupationFunction MP > OccupationMPOrder 2 > ElectronicTemperature 0.2 eV # Temp. for Fermi smearing > > # MD options > MD.TypeOfRun cg # Type of dynamics: > MD.NumCGsteps 100 # Number of CG steps for > # coordinate optimization > MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement > # in one CG step (Bohr) > MD.MaxForceTol 0.003 eV/Ang # Tolerance in the maximum > # atomic force (Ry/Bohr) > %block GeometryConstraints > position from 3 to 21 > %endblock GeometryConstraints > > # Atomic coordinates > AtomicCoordinatesFormat ScaledCartesian > %block AtomicCoordinatesAndAtomicSpecies > 0.000000000000 0.000000000000 11.000000000000 1 Pd 1 > 0.000000000000 0.500000000000 10.500000000000 1 Pd 2 > 0.000000000000 0.000000000000 10.000000000000 1 Pd 3 > 0.000000000000 0.500000000000 9.500000000000 1 Pd 4 > 0.000000000000 0.000000000000 9.000000000000 1 Pd 5 > 0.000000000000 0.500000000000 8.500000000000 1 Pd 6 > 0.000000000000 0.000000000000 8.000000000000 1 Pd 7 > 0.000000000000 0.500000000000 7.500000000000 1 Pd 8 > 0.000000000000 0.000000000000 7.000000000000 1 Pd 9 > 0.000000000000 0.500000000000 6.500000000000 1 Pd 10 > 0.000000000000 0.000000000000 6.000000000000 1 Pd 11 > 0.000000000000 0.500000000000 5.500000000000 1 Pd 12 > 0.000000000000 0.000000000000 5.000000000000 1 Pd 13 > 0.000000000000 0.500000000000 4.500000000000 1 Pd 14 > 0.000000000000 0.000000000000 4.000000000000 1 Pd 15 > 0.000000000000 0.500000000000 3.500000000000 1 Pd 16 > 0.000000000000 0.000000000000 3.000000000000 1 Pd 17 > 0.000000000000 0.500000000000 2.500000000000 1 Pd 18 > 0.000000000000 0.000000000000 2.000000000000 1 Pd 19 > 0.000000000000 0.500000000000 1.500000000000 1 Pd 20 > 0.000000000000 0.000000000000 1.000000000000 1 Pd 21 > 0.000000000000 0.500000000000 0.500000000000 1 Pd 22 > 0.000000000000 0.000000000000 0.000000000000 1 Pd 23 > %endblock AtomicCoordinatesAndAtomicSpecies >
