[Pw_forum] Another SCF convergence problem

[Vidur Parkash]

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. The input file is attached
this time.
 
Thanks
 
Vidur Parkash

Michigan Tech University
716 EERC, 1400 Townsend Drive
Houghton MI-49931, USA
Tel: 1-906-487-0023


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