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Dear all,<br>
<br>
Can someone tell me the meaning of the error<br>
<blockquote><font color="#ff0000"> from calbec : error #
1</font><br>
<font color="#ff0000"> size mismatch</font><br>
</blockquote>
when running ph.x.<br>
<br>
Thank you,<br>
<br>
Éric.<br>
<br>
On 10/05/2011 08:45 AM, Éric Germaneau wrote:
<blockquote cite="mid:4E8C5182.9060008@gucas.ac.cn" type="cite">
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charset=ISO-8859-1">
Dear all,<br>
<br>
I'm attempting to compute phonon at gamma point of a 2x2x2 crystal
structure but I get the error bellow :<br>
<blockquote><font color="#000066"><b>.....</b><br>
Atomic displacements:<br>
There are 192 irreducible representations<br>
<br>
Representation 1 1 modes - To be done<br>
<br>
Representation 2 1 modes - To be done<br>
<b>....</b><br>
Representation 191 1 modes - To be done<br>
<br>
Representation 192 1 modes - To be done<br>
<br>
<br>
Alpha used in Ewald sum = 2.8000<br>
PHONON : 51m 2.98s CPU 51m13.49s WALL<br>
<br>
<br>
Electric Fields Calculation<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font><br>
<font color="#ff0000"> from calbec : error # 1<br>
size mismatch</font><br>
<font color="#000066"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.<br>
Signal 15 received.</font><br>
</blockquote>
Here is my input<br>
<blockquote><font color="#000066">phonons<br>
&inputph<br>
tr2_ph=1.0d-14,<br>
prefix='S007__086_B4N4.vcrelax.vcrelax_2x2x2',<br>
epsil=.true.,<br>
amass(1)=10.811000,<br>
amass(2)=14.006700,<br>
outdir='./SCF_PH',<br>
fildyn='S007__086_B4N4.vcrelax.vcrelax_2x2x2.dynG',<br>
/<br>
0.0 0.0 0.0</font><br>
</blockquote>
What sounds weird to me is that I don't have any problem when I
perform the same calculation on the unit cell, I mean the 1x1x1
structure.<br>
Before running ph.x I do a regular scf calculation at gamma point
only which ends normally:<br>
<blockquote><font color="#000066">K_POINTS automatic<br>
1 1 1 0 0 0</font><br>
</blockquote>
I generate my supercell from the optimized unit cell and do not
optimized it again due to time consuming.<br>
I don't have much experience in phonon calculations so any hits
are welcome.<br>
Thank you,<br>
<br>
Éric.<br>
<br>
<div class="moz-signature">-- <br>
<center> <font color="#946e8c"> <em> Be the change you wish to
see in the world<br>
</em> <small> <font color="#946e8c"> — Mahatma Gandhi —<br>
</font></small> <br>
<a moz-do-not-send="true"
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>
<br>
<small> <em> <font style="color: #498848" face="Times">
Please, if possible, don't send me MS Word or
PowerPoint attachments<br>
Why? See: <a moz-do-not-send="true"
href="http://www.gnu.org/philosophy/no-word-attachments.html"
style="text-decoration:none"><font color="#498848">http://www.gnu.org/philosophy/no-word-attachments.html</font></a>
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</blockquote>
<br>
<div class="moz-signature">-- <br>
<center>
<font color="#946e8c">
<em>
Be the change you wish to see in the world<br>
</em>
<small>
<font color="#946e8c">
— Mahatma Gandhi —<br>
</font></small>
<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>
<br>
<small>
<em>
<font style="color: #498848" face="Times">
Please, if possible, don't send me MS Word or PowerPoint
attachments<br>
Why? See: <a
href="http://www.gnu.org/philosophy/no-word-attachments.html"
style="text-decoration:none"><font color="#498848">http://www.gnu.org/philosophy/no-word-attachments.html</font></a>
</font></em>
</small>
</font></center>
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