[Pw_forum] Another SCF convergence problem

Vidur Parkash vparkash at mtu.edu
Tue Oct 2 20:58:59 CEST 2007


Hi

I'm trying to perform a SCf calculation on a carbon nanotube cluster
(metallic system), and no matter what i do the results do not converge.
I've tried changing the mixing factor, add a smearing, tried a different
type of charge mixing, change number of k points etc.

The input file I've attached is the closest it ever reached towards
convergence with accuracy better than 0.1 Ry...but ultimately failing to
converge. 



Can you please suggest some solutions

Thanks

Vidur
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