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<p>Dr. Chakrabarti,</p>
<p>Looking at your "LCrT_GGA_opt_CrAFM_vol____1.00.struct" in a text
editor, I see you have a P lattice:<br>
</p>
<p>P LATTICE,NONEQUIV.ATOMS: 56<br>
</p>
<p>Which if the P lattice structure is not reduced by sgroup, it is
probably computational demanding.<br>
</p>
<p>In your email below, I see:</p>
<p>lapw1 -up -c (02:23:17) <font color="#ff0000">Killed</font></p>
<p>In the post at [1], you should see I encountered as similar error
before:<br>
</p>
<p>nlvdw (17:47:33) <font color="#ff0000">Killed</font><br>
</p>
<p>As you should see at [2], it turned out it my case that when I
checked my /var/log that my calculation was <font color="#ff0000">killed</font>
by my operating system as my computer hardware did not have enough
memory to perform that calculation.<br>
</p>
<p>So in addition to what Prof. Marks previously stated, that could
be another possible cause of your error.<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19701.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19701.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19703.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19703.html</a>
<p>Kind Regards,</p>
<p>Gavin<br>
</p>
<div class="moz-cite-prefix">On 10/14/2021 1:14 AM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZAVkBk85wVxbu+jYTUB69xQhqRWzZzhqNhMYMmUfsb7LA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">You have asked enough questions on this list, so
you should know:
<div dir="auto"><br>
</div>
<div dir="auto">a) Nobody can do more than make a wild guess
without specific information from the error & output
files.</div>
<div dir="auto">b) Ignoring the symmetry of Imma that Wien2k
finds, and using instead P1 can be expected to lead to
problems.</div>
<div dir="auto">c) Bad models lead to failure.</div>
<div dir="auto"><br>
<div data-smartmail="gmail_signature" dir="auto">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and to
think what<br>
nobody else has thought" Albert Szent-Györgyi</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Oct 13, 2021, 11:11 PM
shamik chakrabarti <<a
href="mailto:shamik15041981@gmail.com"
moz-do-not-send="true" class="moz-txt-link-freetext">shamik15041981@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> I have started to run volume
optimization (a:b:c-constant) of a spinel compound
(structure attached). However, at the second cycle an
error appeared as below;</div>
<div><br>
</div>
<div><b>ERROR status in LCrT_GGA_opt_CrAFM_vol____1.00<br>
> stop error<br>
<br>
STOP LAPW0 END<br>
hup: Command not found</b></div>
<div><br clear="all">
<div> as can be seen from STDOUT</div>
<div><br>
</div>
<div>dayfile is showing the error as,</div>
<div><br>
</div>
<div><b>cycle 2 (Thu Oct 14 02:21:55 IST 2021) (998/998 to
go)</b></div>
<b><br>
> lapw0 (02:21:56) 185.3u 0.7s 1:21.24 229.1%
0+0k 3888+212272io 11pf+0w<br>
> lapw1 -up -c (02:23:17) Killed<br>
6805.4u 1119.5s 47:18.62 279.1% 0+0k 3304+1071168io
13pf+0w<br>
error: command /usr/local/Wien2k/lapw1c uplapw1.def
failed<br>
</b><br>
<b>> stop error--</b></div>
<div><b><br>
</b></div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>with regards,</div>
<div><b><br>
</b></div>
<div><b><br>
</b>
<div dir="ltr" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research
Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian
Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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