<span class="Apple-style-span" style="font-family: arial, sans-serif; border-collapse: collapse; "><b><i>Dear Eric.</i></b></span><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; "><b><i>I met the same problem with you 3 years ago. But I did not fix it. I think it is related with the functional, which does not include dynamical dipole interaction.</i></b></span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; "><b><i><br></i></b></span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse; "><b><i>There are some discussion about the vander Waals interaction in PWSCF. I hope it will help you:)</i></b></span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><h1 style="font-family: Simsun; "><span class="Apple-style-span" style="border-collapse: collapse; font-family: arial, sans-serif; "><a href="http://www.democritos.it/pipermail/pw_forum/2010-November/018516.html"><i><span class="Apple-style-span" style="font-size: small;">http://www.democritos.it/pipermail/pw_forum/2010-November/018516.html</span></i></a></span></h1>
</font></div><div><b><i><br></i></b><div class="gmail_quote"><b><i>On Thu, Mar 24, 2011 at 12:33 AM, Eric Germaneau <span dir="ltr"><<a href="mailto:germaneau@gucas.ac.cn">germaneau@gucas.ac.cn</a>></span> wrote:<br>
</i></b><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div bgcolor="#ccccff" text="#000000"><b><i>
Dear all,<br>
<br>
I'm trying to optimize unit cell parameter of graphite.<br>
The problem is the c axis gets too long.<br>
Starting from published data my initial parameters are a=4.59203
Bohr and c=12.513 Bohr.<br>
The final values are 4.664 and 15.829 respectively.<br>
I need someone to explain to me what I did wrong, I've attached my
input file.<br>
That's a basic calculation so it's very frustrating to not make it
done.<br>
I thank you in advance,<br>
<br>
Eric.<br>
<br>
</i></b><div><b><i>-- <br>
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<br>
<a href="mailto:germaneau@gucas.ac.cn" target="_blank">Dr. Éric Germaneau</a><br>
<br>
College of Physical Sciences<br>
Graduate University of Chinese Academy of Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
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