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On 08/24/2010 11:31 PM, Álvaro Alves wrote:
<blockquote cite="mid:596267.84504.qm@web52308.mail.re2.yahoo.com"
type="cite">
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<div
style="font-family: Courier New,courier,monaco,monospace,sans-serif; font-size: 12pt;"><span
id="result_box" class="short_text"><span
style="background-color: rgb(255, 255, 255);"
title="Existe alguma referência na qual eu obtenha mais informações sobre o vc-relax ?"
onmouseover="this.style.backgroundColor='#ebeff9'"
onmouseout="this.style.backgroundColor='#fff'">Dear Nahali<br>
<br>
Is there any reference in which I get more information about vc-relax?</span></span><br>
</div>
</blockquote>
<br>
Hello,<br>
<br>
have you looked here:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/wiki/index.php/References">http://www.quantum-espresso.org/wiki/index.php/References</a><br>
<br>
or in the bibliography of the QE paper?<br>
<br>
<br>
GS<br>
<br>
<blockquote cite="mid:596267.84504.qm@web52308.mail.re2.yahoo.com"
type="cite">
<div
style="font-family: Courier New,courier,monaco,monospace,sans-serif; font-size: 12pt;">
<div>Sincerely,<br>
<br>
A. S. Santos<br>
Univesidade Federal Fluminense<br>
Niter?i-Rio de Janeiro-Brasil<br>
</div>
<br>
<div><br>
</div>
<div
style="font-family: Courier New,courier,monaco,monospace,sans-serif; font-size: 12pt;"><br>
<div
style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font
face="Tahoma" size="2">
<hr size="1"><b><span style="font-weight: bold;">De:</span></b>
Masoud Nahali <a class="moz-txt-link-rfc2396E" href="mailto:masoudnahali@live.com"><masoudnahali@live.com></a><br>
<b><span style="font-weight: bold;">Para:</span></b>
<a class="moz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
<b><span style="font-weight: bold;">Enviadas:</span></b> Terça-feira,
24 de Agosto de 2010 15:14:41<br>
<b><span style="font-weight: bold;">Assunto:</span></b> Re:
[Pw_forum] vc-relax, GGA<br>
</font><br>
<div class="gmail_quote">
<blockquote
style="border-left: 1px solid rgb(204, 204, 204); margin: 0px 0px 0px 0.8ex; padding-left: 1ex;"
class="gmail_quote"> Dear Santos</blockquote>
<div> </div>
<div> Using vc-relax variable, all cell parameters ( distances
and angles) are optimized so one </div>
<div> may obtain some parameters lower than expected. Did you
consider symmetry in your job or not? this would affect the resuls. </div>
<div> I think that your obtained value
is plausible. vc-relaxed calculation in quantum espresso works very
well and effective.</div>
<div> </div>
<div> Best Wishes</div>
<div> Masoud Nahali</div>
<div> SUT</div>
<div> </div>
<blockquote
style="border-left: 1px solid rgb(204, 204, 204); margin: 0px 0px 0px 0.8ex; padding-left: 1ex;"
class="gmail_quote">Hello PWscf users. I optimize a triclinic cell
using the vc-relax, GGA<br>
functional. My expectation was that all values of the calculated
parameters were<br>
slightly higher than the respective experimental values. But, the angle
alpha<br>
showed a value slightly lower. The experimental value is in degree,
103.32, the<br>
calculated value is 102.6. There is some inconsistency in this result?<br>
<br>
Sincerely,<br>
A. S. Santos<br>
<br>
Univesidade Federal Fluminense<br>
Niter?i-Rio de Janeiro-Brasil<br>
<br>
<br>
<br>
</blockquote>
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<br>
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</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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