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<p>Sorry, I currently don't know the answer to your question. Maybe
someone else does.</p>
<p>I don't know what version of WIEN2k that the WIENncm was branched
and then modified from or what the last WIEN2k version it was kept
up to date with.</p>
<p>The WIENncm page [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/ncm/">http://susi.theochem.tuwien.ac.at/reg_user/ncm/</a> ] shows the
publication to cite being in 2004. So it could be using code as
old or older then the latest WIEN2k version that existed in 2004.
Though, the WIENNCM/DOC/ncmdoc.pdf file is dated 2006. So it may
contain WIEN2k code as new as 2006.</p>
<p>Therefore, the WIENncm code might suffer from the same WIEN2k
bugs found since 2006:<br>
</p>
<p><a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
</p>
<p>Perhaps the problem is caused by a possible bug in the lapw1cpara
script similar to what was reported for the lapw1para script in
the 2009 post at:</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01365.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01365.html</a><br>
</p>
<p>Maybe you could try the proposed fix to see if it resolves the
problem or not, which I think was given in the post at:</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01385.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01385.html</a></p>
<p>You could also give the lapw1cpara script from WIEN2k 17.1 a try,
but it might be that it has new changes making it not compatible
with WIENncm. </p>
<div class="moz-cite-prefix">On 9/8/2017 12:00 AM, Jianpeng Liu
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAO8UYbT0QN27tBujtavfkdQDTEgNHRKeGx5qVtikZw5UamU5wA@mail.gmail.com">
<div dir="ltr">
<div>
<div>
<div>
<div>Dear Gavin,<br>
<br>
</div>
Thank you for your prompt replay. I have checked that
energy_1 has been properly generated. The lapw2.error
says:<br>
'FERMI' - number of k-points inconsistent when reading
kgen<br>
'FERMI' - check IN1 and KGEN files!<br>
</div>
<br>
</div>
I have generated the k mesh using initncm, and set the total
number of k points in BZ as 216 (the system is body-centered
tetragonal, and there is no symmetry of the magnetic state, so
there is also 216 k points in the irreducible BZ). I set up
the .machines file to divide the 216 points to 12 processors,
18 k points for each processor. Then there is the problem:
there are 18 k points in case.klist_1 ... case.klist_11, but
in case.klist_12, there are only 16 k points, i.e., 2 kpoints
are just missing. This is probably why the system complains
with the k point error? <br>
</div>
<div><br>
</div>
<div>Later I tried to change the method of determining the Fermi
level from the linear-tetrahedra method to Gaussian smearing,
with eval=0.0005Ry, then everything works. Still, two k points
are missing in case.klist_12, but now the calculation runs
well with 12 processors. Can I ask why the linear tetrahedra
method fails, and why the two k points are missing? <br>
</div>
<div><br>
</div>
<div>Best, <br>
</div>
<div>Jianpeng<br>
</div>
<div>
<div>
<div>
<div>
<div>
<div><br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Sep 7, 2017 at 9:17 PM, Gavin
Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu"
target="_blank" moz-do-not-send="true">gsabo@crimson.ua.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF"> <font face="Times
New Roman">You might try checking the lapw2.error file.
Does it show a problem with the case.energy_1 file like
in the post at:<br>
<br>
<a class="m_-8525534970743168148moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html"
target="_blank" moz-do-not-send="true">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg07963.html</a><br>
<br>
If you have that same error, it might be that lapw1
failed in generating the case.energy_1. There are other
files you may need to look for error messages in as
mentioned before in the mailing list archive [
<a class="m_-8525534970743168148moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html"
target="_blank" moz-do-not-send="true">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg15549.html</a>
].</font>
<div>
<div class="h5"><br>
<br>
<div class="m_-8525534970743168148moz-cite-prefix">On
9/7/2017 5:32 PM, Jianpeng Liu wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>
<div>Dear Wien2k/Wienncm users and developers,<br>
<br>
</div>
I am learning to use wienncm to run some
noncollinear-magnetism calculations. I have
compiled the code without any error report,
and the code runs well in serial mode. But if
I run the same calculation in parallel mode,
the calculation is always aborted at the lapw2
step, and I got the following error:<br>
<br>
</div>
FERMI - Error<br>
cp: cannot stat `.in.tmp': No such file or
directory<br>
rm: cannot remove `.in.tmp': No such file or
directory<br>
rm: cannot remove `.in.tmp1': No such file or
directory<br>
<br>
</div>
The following is the .machine file:<br>
<br>
<div>granularity:1<br>
1:node91<br>
1:node91<br>
1:node91<br>
1:node91<br>
1:node91<br>
1:node91<br>
1:node91<br>
1:node91<br>
1:node91<br>
1:node91<br>
1:node91<br>
1:node91<br>
<br>
</div>
<div>I would appreciate your help.<br>
<br>
</div>
<div>Best,<br>
</div>
<div>Jianpeng<br>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
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