Hi,
Why are you using the split gauss option? Have you checked the
resulting gaussians?
Do they decay to zero?
Regarding the convergence, if the Harris Energy is converged, you
could try to stop the
calculation and restart it (reading the coordinates and density
matrix). It many situations
this speeds up a lot the convergence. The method is not very
scientific but usually, when
Harris energy is converged, works.
Regards,
Eduardo
On 13/04/2008, at 19:01, Kamaram Munira wrote:
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.
