[Pw_forum] total energy

Stefano de Gironcoli degironc at sissa.it
Wed Apr 13 09:47:09 CEST 2011

I don't think you'll need so many digits...
anyhow if you add a few digits in the output and you tighten the 
conv_thr to less than 1.d-10
the numbers you'll get should be self-consistent at that level...
however, it would be extremely difficult to converge k-point sampling 
and/or cutoff at that accuracy.
not to mention the uncertain error due to the choice of xc.


On 04/13/2011 06:30 AM, Shyam Khambholja wrote:
> Thank you Dr. Stefano.
> I need it for calculation of themodynamic properties.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110413/ceaf2026/attachment.html>

More information about the users mailing list