<html dir="ltr">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style id="owaParaStyle" type="text/css">P {margin-top:0;margin-bottom:0;}</style>
</head>
<body ocsi="0" fpstyle="1">
<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">I see. Thank you very much for your help.<br>
<br>
Best,<br>
Sokseiha.<br>
<div style="font-family: Times New Roman; color: #000000; font-size: 16px">
<hr tabindex="-1">
<div style="direction: ltr;" id="divRpF165099"><font color="#000000" face="Tahoma" size="2"><b>From:</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] on behalf of Vincenzo Verdolino [vincenzo.verdolino@gmail.com]<br>
<b>Sent:</b> Tuesday, August 19, 2014 12:58 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] lattice parameter in 'vc-relax' mode doesn't change<br>
</font><br>
</div>
<div></div>
<div>
<div dir="ltr">
<div><br>
</div>
As Paolo was mentioning I would suggest you to
<div><br>
</div>
<div>grep -A 3 'CELL_PARAMETERS' output.out</div>
<div><br>
</div>
<div>you should get something like</div>
<div><br>
</div>
<div>
<div>CELL_PARAMETERS (alat= 22.67671359)</div>
<div> 0.971595358 -0.004204137 0.034718207</div>
<div> -0.003973715 0.993274472 -0.003814071</div>
<div> 0.073550426 -0.008394064 2.103660061</div>
<div>--</div>
<div>CELL_PARAMETERS (alat= 22.67671359)</div>
<div> 0.971710425 -0.004267871 0.034659977</div>
<div> -0.004044929 0.992889770 -0.003977620</div>
<div> 0.073404775 -0.008729724 2.103161050</div>
<div>--</div>
<div>CELL_PARAMETERS (alat= 22.67671359)</div>
<div> 0.971566286 -0.004317083 0.035948125</div>
<div> -0.004085492 0.992305284 -0.003891887</div>
<div> 0.076105646 -0.008563323 2.103332063</div>
<div>--</div>
</div>
<div><br>
</div>
<div>as you see alat is constant because it's the starting value but parameters (ptimitive vector) change</div>
<div><br>
</div>
<div>you should be able to get back the cell parameter in the form A= , B= , C= , cosAB= , cosAC =, cosBC=</div>
<div><br>
</div>
<div>vincenzo</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Tue, Aug 19, 2014 at 11:28 AM, Paolo Giannozzi <span dir="ltr">
<<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex; border-left:1px #ccc solid; padding-left:1ex">
<div class="">On Sun, 2014-08-17 at 02:33 +0000, Sokseiha Muy wrote:<br>
<br>
> I'm using QE to study the properties of BaF2 which is a cubic<br>
> material. I notice that when I used the option 'vc-relax' to optimized<br>
> my structure, in the output the volume of the unit cell change as<br>
> expected but the lattice parameter is the same for every step.<br>
<br>
</div>
the lattice parameter is set to its starting value. It is the length<br>
of the primitive vectors that changes. Look for the primitive vectors<br>
in the output: they are reprinted in various places and formats.<br>
<span class="HOEnZb"><font color="#888888"><br>
P.<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax
<a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
</font></span>
<div class="HOEnZb">
<div class="h5"><br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
</div>
</div>
</blockquote>
</div>
<br>
</div>
</div>
</div>
</div>
</div>
</body>
</html>