Dear Éric Germaneau<div><br></div><div>Please follow the recent link of "<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 16px; border-collapse: collapse; ">problem in vc-relax", there is something same problem (If i understood correctly), Prof. </span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; font-weight: bold; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; ">Paolo Giannozzi suggested that, this is </span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; ">Gfortran problem.</span></div>
<div><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; "><br></span></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Thanks</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br></span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Sanjeev</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br></span></font><div><br><div class="gmail_quote">2011/10/7 Éric Germaneau <span dir="ltr"><<a href="mailto:germaneau@gucas.ac.cn">germaneau@gucas.ac.cn</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div bgcolor="#CCCCFF" text="#330000">
Dear all,<br>
<br>
Can someone tell me the meaning of the error<div class="im"><br>
<blockquote><font color="#ff0000"> from calbec : error #
1</font><br>
<font color="#ff0000"> size mismatch</font><br>
</blockquote></div>
when running ph.x.<br>
<br>
Thank you,<br>
<br>
Éric.<div><div></div><div class="h5"><br>
<br>
On 10/05/2011 08:45 AM, Éric Germaneau wrote:
</div></div><blockquote type="cite"><div><div></div><div class="h5">
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>-- <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" target="_blank">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" target="_blank"><font color="#498848">http://www.gnu.org/philosophy/no-word-attachments.html</font></a>
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<br>
<fieldset></fieldset>
<br>
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</blockquote><div class="im">
<br>
<div>-- <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" target="_blank">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" target="_blank"><font color="#498848">http://www.gnu.org/philosophy/no-word-attachments.html</font></a>
</font></em>
</small>
</font></center>
</div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><b>Dr. Sanjeev Kumar Gupta</b><br><b><span style="color:rgb(0, 0, 153)">Post Doctoral Fellow,</span><br style="color:rgb(0, 0, 153)"><span style="color:rgb(0, 0, 153)"></span><i style="color:rgb(0, 0, 153)">(Ministry of New and Renewable Energy</i><span style="color:rgb(0, 0, 153)">)</span><br style="color:rgb(0, 0, 153)">
<span style="color:rgb(0, 153, 0)">Department of Physics,</span><br style="color:rgb(0, 153, 0)"><span style="color:rgb(0, 153, 0)">Bhavnagar University, Bhavnagar-364 022</span><br style="color:rgb(0, 153, 0)"><span style="color:rgb(0, 153, 0)">Gujarat, India</span></b><br>
<br>
</div></div>