<div dir="ltr">Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But to check for the actual error I had started from the beginning again. Here, I faced the problem. These calculation were done successfully before. Suddenly, I start facing the problem. I also checked case.clmvalup/dn but there is no NANs. Also, I checked the K-parallelisation in a single node (If I understand it properly ) but facing the same error. <div><br></div><div>K-point parallelisation</div><div> .machines file</div><div><div>#</div><div>granularity:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>extrafine:1</div></div><div><br></div><div>Is this ok for k-point parallelisation.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 22, 2016 at 7:42 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">It happened in cycle 2 or 3 for the 2 examples !<br>
<br>
Is this reproducible when you start another runsp_lapw after<br>
<br>
rm *.broy*<br>
<br>
-------------<br>
<br>
Is it reproducible when using only k-parallel setup, but no mpi ??<br>
<br>
------------<br>
<br>
Examine case.clmvalup/dn if you see any NANs in this file.<div><div class="h5"><br>
<br>
<br>
<br>
On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear w2k users and developers,<br>
<br>
I am facing an error as follows<br>
<br>
error: command WIEN2k_14.2_TGZ/mixer mixer.def failed<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
stop error<br>
</blockquote>
<br>
I did not encounter this error before. All my calculation was running fine<br>
with this version of wien2k . I tried to run single point calculation on<br>
three<br>
different system, but in all cases I am getting the same error as above<br>
just after the scf cycle-3. I have attached my case.dayfile for<br>
different system. Any help to resolve this issue would be highly<br>
appreciated .<br>
<br>
Kind Regards,<br>
Paresh Chandra Rout<br>
Research Scholar<br>
Indian institute of Science Education and Research Bhopal<br>
<br>
<br>
<br></div></div><span class="">
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