Hi Lun, Have you tried setting the electronic temperature to a rather high value (such as 100-150 meV or higher), attaining convergence, and then using the resulting DM file as a starting point for a new SCF cycle with a lower temperature? You can do this until you get to the electronic temperature you wish.
Cheers, Marcos. On Nov 22, 2009 12:43 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
