<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#CCCCFF" text="#330000">
Dear <font class="Apple-style-span" face="arial, sans-serif"><span
class="Apple-style-span" style="border-collapse: collapse;">Sanjeev,<br>
<br>
Thank you for noticed it.<br>
I've just ask to the administrator the compile it with ifort.<br>
We'll see.<br>
<br>
Éric.<br>
</span></font><br>
On 10/06/2011 11:49 PM, Sanjeev Gupta wrote:
<blockquote
cite="mid:CAB4TLPLumh3zZVpO3+-+L0zBKgu5mMNpwyr1-cRJgoeu6usyQA@mail.gmail.com"
type="cite">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 moz-do-not-send="true"
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 class="h5"><br>
<br>
On 10/05/2011 08:45 AM, Éric Germaneau wrote: </div>
</div>
<blockquote type="cite">
<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 moz-do-not-send="true"
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 moz-do-not-send="true"
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>
<br>
<fieldset></fieldset>
<br>
</div>
</div>
<pre>_______________________________________________
Pw_forum mailing list
<a moz-do-not-send="true" href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>
<a moz-do-not-send="true" href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</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 moz-do-not-send="true"
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 moz-do-not-send="true"
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>
</div>
</div>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a moz-do-not-send="true" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a moz-do-not-send="true"
href="http://www.democritos.it/mailman/listinfo/pw_forum"
target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<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>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
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>
<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>
</div>
</body>
</html>