<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#ffffff">
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
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 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:
<blockquote
cite="mid:BANLkTikw29uODBRDwUv9_tarNpSiDhcwrQ@mail.gmail.com"
type="cite">
<pre wrap="">Thank you Dr. Stefano.
I need it for calculation of themodynamic properties.
</pre>
<pre wrap="">
<fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<br>
</body>
</html>