<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><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><div><br>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 <masoudnahali@live.com><br><b><span style="font-weight: bold;">Para:</span></b> pw_forum@pwscf.org<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>
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<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>
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<div> Best Wishes</div>
<div> Masoud Nahali</div>
<div> SUT</div>
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<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></div>
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