[SIESTA-L] Converging a cluster of Ni Atoms

[Kamaram Munira]

I have a cluster of 105 Nickel atoms. I am having trouble converging the DM. 
The dMax converges to around 0.02 to 0.03 range and just stays in that 
range. I don't know how to reach dMax of 10e-4

Here is what I am doing
DM.UseSaveDM  .true.
DM.MixingWeight  0.001
MaxSCFIterations   50
DM.NumberPulay 8# this one wouldn't help for the first CG steps
DM.NumberKick 40
DM.KickMixingWeight 0.1
WriteCoorXmol              .true.
#DM.MixSCF1 .true.

Diag.DivideAndConquer false



PAO.BasisType splitgauss
PAO.BasisSize DZ

xc.functional     LDA      # Exchange-correlation functional
xc.authors          CA    # Exchange-correlation version
MeshCutoff 225 Ry.

Any help would be much appreciated.

Thanks
-Kamaram


-----------------------
Kamaram Munira
Graduate Research Assistant
University of Virginia
Charlottesville, VA-22903.