<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Phillip,<br><br>The error is not related neither to the prefix nor title. In this case you should receive another message.<br>Taking into account that Eli has got dyn-files, most likely, she has a line before (it might be empty) in ph.in file. <br><br>So, there might be two reasons:<br><br>1. Inconsistent q-mesh, generated by ph.x and q2r.x<br>2. q-mesh applied and generated by q2.r have different number of digits, so, the threshold (probably, 6 digits in decimal) used in q2r.x is not fulfilled.<br><br>Please also provide your affiliation when you submit a message to this forum, this is the forum Netiquette.<br><br>Bests,<br>Eyvaz.<br><div>-------------------------------------------------------------------<br></div>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology
(IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Phillip Nyawere <pnyawere@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Wed, August 4, 2010 12:45:24 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] error: q not allowed<br></font><br>
I am working on the same now and I think your title should read 'phonons for mnas' and prefix to be 'PHmnas'<br>Nyawere<br><br><div class="gmail_quote">On Wed, Aug 4, 2010 at 12:41 PM, eli <span dir="ltr"><<a rel="nofollow" ymailto="mailto:elahe_afrodit@yahoo.com" target="_blank" href="mailto:elahe_afrodit@yahoo.com">elahe_afrodit@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top">
<br><br>Elahe Teimouri<br>
Computational Condensed Matter Research Lab<br>
Physics Department, Isfahan University of Technology, Isfahan, Iran<br>
Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746<br><br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br><br><br><div><table border="0" cellpadding="0" cellspacing="0">
<tbody><tr><td style="font: inherit;" valign="top">dear Karthik <br>
<br>I had visited<a rel="nofollow" target="_blank" href="http://www.democritos.it/pipermail/pw_forum/2006-July/004534.html"><span></span></a> first solution of Prof. Eyvaz:<br><pre>1) use >v3.0 where you can directly put nq1, nq2, nq3<br>
and everything will go smoothly<br></pre> I used espresso-4.0.5. and my input is<br><font size="2"><br></font><font size="2"> &inputph<br> tr2_ph=1.0d-14,<br>
prefix='MnAs',<br> <span style="background-color: rgb(255, 0, 0);"> ldisp=.true.,</span><br style="background-color: rgb(255, 0, 0);"><span style="background-color: rgb(255, 0, 0);"> nq1=1 , nq2=1 , nq3=8</span><br>
</font><font size="2"> amass(1)=54.938,<br> amass(2)=74.922,<br> outdir='/home/teimouri/scratch/scf4' ,<br> fildyn='MnAs.dyn',</font><br> /<br>but there was error yet?<br><pre>I am presently working on some phonon calculations for Nanowire of MnAs and I got an error message from the q2r:</pre>
<pre>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from init : error # 1<br> q not allowed<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</pre><br><pre>I did some phonons on a 1x1x8 grid and my input is<br> &input<br> fildyn='MnAs.dyn' , zasr='simple' , flfrc='MnAs.fc'<br> /<br> Plz give me some suggestion<br> on how to correct this error.<br>Best Regards.<br></pre>Elahe Teimouri<br>
Computational Condensed Matter Research Lab<br>
Physics Department, Isfahan University of Technology, Isfahan, Iran<br>
Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746</td></tr></tbody></table><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Phillip W. Otieno Nyawere,<br>International Center for Theoretical Physics, ICTP,<br>Strada Costriera, 11 - 34014,<br>Galileo Guest House,<br>Trieste, <br>Italy.<br>Tel +393382213805<br>
<a rel="nofollow" ymailto="mailto:pnyawere@gmail.com" target="_blank" href="mailto:pnyawere@gmail.com">pnyawere@gmail.com</a>, <a rel="nofollow" ymailto="mailto:potieno@kabarak.ac.ke" target="_blank" href="mailto:potieno@kabarak.ac.ke">potieno@kabarak.ac.ke</a><br><br>The battle belongs to the Lord.<br><br><br>
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