[Pw_forum] Another SCF convergence problem

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


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

Can you please suggest some solutions


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