<div dir="ltr">maybe you can do internal optimization with fixed cell. Do it with a set of parameters "a". Approximate curve to get your equilibrium parameter "a".</div><div class="gmail_extra"><br><div class="gmail_quote">2016-07-11 19:28 GMT+04:00 Federico Gallino <span dir="ltr"><<a href="mailto:Federico_Gallino@saes-group.com" target="_blank">Federico_Gallino@saes-group.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Unfortunately not.<br>
<br>
If you introduce a defect, it loses all symmetry operators and performing vc-relax you<br>
loose the cubic cell too.<br>
<br>
Federico<br>
<br>
<br>
<br>
<br>
From: Sencer Selcuk <<a href="mailto:sselcuk@princeton.edu">sselcuk@princeton.edu</a>><br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>,<br>
Date: 11/07/2016 17:21<br>
Subject: Re: [Pw_forum] fixing cell symmetry<br>
Sent by: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a><br>
<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
Hi Federico,<br>
<br>
Wouldn't using ibrav = 1 do that?<br>
<br>
Best,<br>
<br>
Sencer<br>
<br>
<br>
On Mon, Jul 11, 2016 at 11:19 AM, Federico Gallino <<a href="mailto:Federico_Gallino@saes-group.com">Federico_Gallino@saes-group.com</a>><br>
wrote:<br>
Dear All, a quick question about vc-relax. Is it possible to keep the symmetry of<br>
the cell during the optimization? For example, if you consider a cubic cell and you<br>
introduce a defect, loosing all the symmetry operations, is it possible to use<br>
vc-relax in order to see how the cubic cell will expand or contract due to the<br>
defect but still keeping the cubic shape? Thank you, Federico Gallino This message<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Best wishes,</div><div>Maxim Arsent'ev, Ph.D. (Chemistry)</div><div>Laboratory of research of nanostructures</div><div>Institute of Silicate Chemistry of RAS</div></div></div></div></div>
</div>