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Hey Paul,<br>
<br>
I got stuck in my phonon calculations ....<br>
May I inquire to send me your inputs files.<br>
Do you also compute the dispersion curves?<br>
Also I wonder whether I have to use a super cell or not.<br>
Thank you,<br>
<br>
Éric.<br>
<br>
On 02/22/2011 12:17 PM, Paul Jennings wrote:
<blockquote cite="mid:4D63EFA0.5090701@bham.ac.uk" type="cite">
<pre wrap="">Thank you very much,
It now works.
Cheers,
Paul
On 21/02/2011 12:37, Eyvaz Isaev wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hi,
You could try in two ways:
1. K_POINTS automatic
1 1 1 0 0 0
This will give you only Gamma point, and G-point tricky will be avoided
(hopefully).
2. You can specify in ph.in file
ldisp=.true.
nq1=2, nq2=2, nq3=2
start_q=1
last_q=1
G-point is the first in the q-list generated.
Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden
Theoretical Physics Department, Moscow State Institute of Steel& Alloys,
Russia,
<a class="moz-txt-link-abbreviated" href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a class="moz-txt-link-abbreviated" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>
----- Original Message ----
From: Paul Jennings<a class="moz-txt-link-rfc2396E" href="mailto:pcj994@bham.ac.uk"><pcj994@bham.ac.uk></a>
To: <a class="moz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>
Sent: Mon, February 21, 2011 3:00:15 PM
Subject: [Pw_forum] Phonones
Dear QE users
I try to do a gamma point phonon calculations for say Au6. After doing a SCF
calculation (at the gamme point)
and using the input file for ph.x of the form:
Phonons of Au6 at Gamma
&inputph
tr2_ph=1.0d-14,
amass(1)=196.97,
prefix="Au6_dos",
outdir="/scratch/heiless",
fildyn="Au6.dynG",
/
0.0 0.0 0.0
the program comes up with the following error message:
from phq_readin : error # 1
cannot start from pw.x data file using Gamma-point tricks
The procedure I used works well for solid Si but unfortunately I don't know what
the problem for this small
cluster is.
Any help would be appreciated.
Many thanks,
Paul
</pre>
</blockquote>
<pre wrap="">
</pre>
</blockquote>
<br>
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<br>
<a
href="http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986">Dr.
Éric Germaneau</a><br>
<br>
Graduate University of Chinese Academy of Sciences<br>
College of Physical Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
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