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 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-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: 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-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">dear Karthik <br>
<br>I had visited<a href="http://www.democritos.it/pipermail/pw_forum/2006-July/004534.html" target="_blank"><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
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>
</div></blockquote></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 href="mailto:pnyawere@gmail.com" target="_blank">pnyawere@gmail.com</a>, <a href="mailto:potieno@kabarak.ac.ke" target="_blank">potieno@kabarak.ac.ke</a><br><br>The battle belongs to the Lord.<br><br><br>