<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">not sure I understand the question either: different allotropes have different structures. just feed the computer with the appropriate structure. what else? am I missing something of your question? are you sure you understand what "allotrope" means and what pwscf (or any other electronic-strucyure code, for that matter) is designed to do? SB<div><br><div><div>On Jan 16, 2012, at 4:51 PM, mohnish pandey wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Sorry I mistook isotopes as allotropes. <br><br><div class="gmail_quote">On Mon, Jan 16, 2012 at 6:34 PM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
<div bgcolor="#ffffff" text="#000000">
from the electronic point of view, all isotopes are the same.<br>
what is different for different isotopes is their mass, which enters
in the vibrational contribution to the free energy.<br>
<br>
stefano<div class="im"><br>
<br>
On 01/16/2012 06:08 AM, Mahdi Faghih nasiri wrote:
</div><blockquote type="cite">
<pre>Dear all,
How can we distinguish between the isotopes of an elementin pwscf?
Mahdi Faghih nasiri
MSC,
Guilan University,
Rasht, Iran.
</pre>
<pre><fieldset></fieldset>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<div>BTech-Mtech, IIT Kanpur<br>Senior Project Associate,<br>
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