[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
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