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Dear Elie,<br>
<br>
If I understand you correctly, you want to run a series of separate
calculations, one for each q in which you are interested. You can
perform the calculations for one phonon per input file by setting
ldisp=.false. and defining the q you need at the bottom of the file.<br>
<br>
For example<br>
<br>
title line<br>
&inputph<br>
tr2_ph=1.0d-12,<br>
prefix='gr',<br>
amass(1)=12.01070,<br>
.<br>
. <br>
.<br>
ldisp=.false.<br>
/<br>
0.0000000 0.0000000 0.0000000 <---- q_x q_y q_z<br>
<br>
Here I have left out any other variable definitions like thresholds
etc. You can then run 10, 20, 30 or however many phonons you need to
make your dispersion curve. In this way, you should not need start_q,
etc.<br>
<br>
Cheers<br>
Jeff Mullen<br>
North Carolina State University<br>
<br>
<br>
<br>
<br>
On 6/1/10 4:47 PM, Elie Moujaes wrote:
<blockquote cite="mid:SNT114-W33EC5BA5F8D32EB48FB2E9D3EF0@phx.gbl"
type="cite">
<style><!--
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{
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body.hmmessage
{
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--></style>Dear
all,<br>
<br>
I am trying to get the phonon dispersion of graphene by taking each q
on its own and performing the necessary operations (i.e using start_q,
last_q, start_irr, last_irr) then merging the points all together . Can
anyone please explain to me more about these parameters. I read the
INPUT_PH and the examples in GRID but did not actually understand what
these mean..I got that irr is irreducible representation but how
can one set these each time one runs the calculation for a q.<br>
<br>
Thanks ina dvance<br>
<br>
Elie Moujaes<br>
University of nottingham<br>
NG7 2RD <br>
Nottingham<br>
<br>
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