Pardon me but I can't find any clue about this matter in any of output files. No where has mentioned with respect to which reciprocal vectors q-points are.<br>I wanna make a supercell and need to be sure about.<br><br>
<div class="gmail_quote">On Sun, May 22, 2011 at 7:20 PM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div text="#000000" bgcolor="#ffffff">
The only ones that the code knows... those given in the output of
scf calculation with pw.<br>
<br>
stefano<div class="im"><br>
<br>
On 05/22/2011 03:38 PM, Seyed Mojtaba Rezaei Sani wrote:
</div><blockquote type="cite"><div class="im">
<pre>Dear Stefano
Thanks, but which one: reciprocal primitive or conventional vectors?
On Sun, May 22, 2011 at 4:37 PM, Stefano de Gironcoli <a href="mailto:degironc@sissa.it" target="_blank"><degironc@sissa.it></a>wrote:
</pre>
</div><blockquote type="cite">
<pre><div class="im"> if given explicitly they are in Cartesian coordinates in unit of 2pi/a
If chosen by the ldisp=.true. flag they are given as fractions of
reciprocal lattice vectors
stefano
-
Stefano de Gironcoli - SISSA and DEMOCRITOS
On 05/22/2011 01:27 PM, Seyed Mojtaba Rezaei Sani wrote:
Dear all
I have a simple question. All q-points in phonon calculations are with
respect to reciprocal primitive vectors, aren't they?
Best regards
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<pre></pre>
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