[Pw_forum] organic salt MeDH-TTP

[Paolo Giannozzi]

It's a rather large system and your cutoff is very large.
You either need more than 8 processors, or to use ultrasoft
PPs or PAW and a much lower cutoff.

Paolo

On Thu, 2015-04-16 at 16:54 +0200, Ludwig, Stephan wrote:
> Hi,
> 
> 
> I try to simulate an organic salt called MeDH-TTP. There are 236 atoms
> in the unit cell.
> 
> 
> I test for convergency of the total energy wIith respect to the
> ecutwfc. Unfortunately it does not converge an with 8 procs it lasts
> several days for a single scf calculation
> 
> 
> Do I have too much atoms in my unit cell? Could it be that QE is not
> able to cope with this system?
> 
> 
> Or did I just choose the wrong pseudopotentials?
> 
> 
> If anybody has experiences with the simulation of organic salts (or
> with huge organic molecules) please can you give me some advices?
> 
> 
> 
> Thanks and regards,
> 
> 
> 
> Stephan Ludwig
> 
> 
> 
> An input file in the attachment 
> 
> 
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222