<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
qx, qy, qz are in unit of 2pi/alat<br>
which means that, for instance, in a simple cubic lattice the zone
boundary along x has coordinates (0.5,0.0,0.0) because
b1=(1,0,0)*2pi/a<br>
in an fcc lattice the zone boundary in the x direction is instead
(1,0,0) because in fcc the smallest G vector in that direction is
(2,0,0)*2pi/a<br>
<br>
stefano<br>
<br>
On 05/09/2012 09:38 PM, Elie M wrote:
<blockquote cite="mid:DUB110-W22EFF118C4B41103F87D94D3110@phx.gbl"
type="cite">
<pre wrap="">
Dear all, I have a simple question about the coordinates of the point at which one would like to perform phonon calculations. It is just a quick check really. I am talking about the following input file for example:
Phonon
dispersion for monolayer grapheme at the gamma point
&inputph
tr2_ph=1.0d-14,
prefix='phmonog',
trans=.true.,
recover=.true.,
amass(1)=12.0107,
outdir='/tmp/',
fildyn='mgraph.dynG',
/
qx qy qz <------The point at which the phonon calculation is run.
In what coordinate system must (qx,qy,qz) be expressed? Is it written in units of 2Pi/alat? and if so, should alat be in Angstroms or a.u.?
Thanks
Elie Moujhes
University of NottinghamNG7 2RDUK
</pre>
<pre wrap="">
<fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<br>
</body>
</html>