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Hey Alex,<br>
<br>
Thank you for the explanation.<br>
<br>
On 03/02/2011 07:21 PM, Krukau, Aliaksandr wrote:
<blockquote
cite="mid:20110302192127.422wwa7s0ks8cs8s@webmail.iu.edu"
type="cite">
<pre wrap=""> Dear Duy Le and Fabio Negreiros,
Thank you very much! I redid calculation with 12 x 12 x 12 k-point
grid and got lattice constant of 6.86 a.u., as previously reported. Now
I realize I put 12 x 12 x 1 grid by mistake.
To Eric Germaneau:
I calculate equilibrium lattice structure at OK by doing a number
of 'relax' calculations at different lattice constants. For copper,
there is only one atom in the basis, so 'relax' and 'scf' are
equivalent.
You are right, experimental lattice constant was measured at room
temperature, and my calculation provides the lattice constant at OK. So
I neglect the temperature dependence. But molecular dynamics can
calculate lattice constant for non-zero temperature.
Best regards,
Alex Krukau,
Indiana University
Quoting Duy Le <a class="moz-txt-link-rfc2396E" href="mailto:ttduyle@gmail.com"><ttduyle@gmail.com></a>:
</pre>
<blockquote type="cite">
<pre wrap="">Did you check your k-point sampling?
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
</pre>
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<pre wrap="">
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<br>
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<br>
<a href="mailto:germaneau@gucas.ac.cn">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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