<div dir="ltr">Thank you Prof. Blaha<div>I followed the steps:</div><div>
<ol>
<li><p class="" style="margin-bottom:0in"><font size="2">made case.struct</font></p>
</li><li><p class="" style="margin-bottom:0in">
<font size="2">./command_init_lapw</font></p>
</li><li><p class="" style="margin-bottom:0in">
<font size="2">./T_command_run_lapw</font></p>
</li></ol>
<p class="" style="margin-bottom:0in">
<font size="2">USUALLY, TETRAGONAL SYMMETRY HAS INTERNAL COORDINATE </font>AND YOU MUST RELAX YOUR COMPOUND.</p>
<p class="" style="margin-bottom:0in">For calculation C11+C12 , C33, and Czz symmetry of tetragonal compound does not change.</p>
<p class="" style="margin-bottom:0in">For finish type q</p>
<p class="" style="margin-bottom:0in">
<font size="2">COMMAND RUN : run_lapw -ec 0.0001 -in1new 2 -i 60 -p</font></p>
<p class="" style="margin-bottom:0in">
<font size="2">COMMAND RUN : min_lapw -j"run_lapw -I -fc 1.0 -i 60
-p"</font></p>
<p class="" style="margin-bottom:0in">
<font size="2">COMMAND RUN : q</font></p>
<p class="" style="margin-bottom:0in">Would you like to use COMMAND RUN that you define for
C11+C12,...for C11-C12, C44, and C66? Y<br></p>
<ol start="4"><li><p class="" style="margin-bottom:0in"><font size="2">./T_set_elast_lapw</font></p>
</li><li><p class="" style="margin-bottom:0in"><font size="2">cd </font>elast-constant/c11+c12/test/</p></li><li><p class="" style="margin-bottom:0in">./auto_init_lapw</p></li><li><p class="" style="margin-bottom:0in">/TETRA.job</p></li></ol><div>This does not work for c11-c12. Even I found the file new_super.clmsum in the folder. Please suggest the possible solution.</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jan 3, 2016 at 4:26 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I am running tetra-elast for elastic constant calculation (for the given<br>
example PtSi). C11+c12, C33, Czz run quite well but for C11-C12, C44,<br>
C66 i face the following error. Please suggest the possible solution.<br>
</blockquote>
<br>
</span><span class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
DSTART - Error<br>
** dstart crashed!<br>
cat: No match.<br>
0.0u 0.0s 0:00.03 0.0% 0+0k 0+48io 0pf+0w<br>
error: command /opt/share/WIEN2K/v14.2-ifort-11.1.075.app/dstartpara<br>
-c dstart.def failed<br>
forrtl: severe (24): end-of-file during read, unit 14, file<br>
/home/sajjadm/sajjad/codes/tetra-elastic/example/ptsi/test/elast-constant/c66/test/new_super.clmsum<br>
</blockquote>
<br></span>
This file should be present when clmextrapol is run.<br>
<br>
It is created by x dstart -super<br>
<br>
In case that dstart will crash because a case.rsp file is missing, you have to create it using<br>
<br>
x lstart<br>
<br>
(and if lstart crashes, you need case.inst (created by instgen_lapw)<span class="HOEnZb"><font color="#888888"><br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/staff/tc_group_e.php" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/staff/tc_group_e.php</a><br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
</div>