<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">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">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">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>
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