<p>Hmmmm, error from Exc & Vxc, more than 0.01 eV per atom.....</p>
<div class="gmail_quote">On Apr 13, 2011 2:47 AM, "Stefano de Gironcoli" <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>> wrote:<br type="attribution">> I don't think you'll need so many digits...<br>
> anyhow if you add a few digits in the output and you tighten the <br>> conv_thr to less than 1.d-10<br>> the numbers you'll get should be self-consistent at that level...<br>> however, it would be extremely difficult to converge k-point sampling <br>
> and/or cutoff at that accuracy.<br>> not to mention the uncertain error due to the choice of xc.<br>> <br>> stefano<br>> <br>> <br>> On 04/13/2011 06:30 AM, Shyam Khambholja wrote:<br>>> Thank you Dr. Stefano.<br>
>><br>>> I need it for calculation of themodynamic properties.<br>>><br>>><br>>><br>>> _______________________________________________<br>>> Pw_forum mailing list<br>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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