<div dir="ltr">Thank you very much. I will go through your suggestions and let you know .</div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I used your BFO file (some comments later) with the same anti-ferromagnetic starting point. I can get essentially the same :DIS values as you have, but I do not get an error. Suggestions:<div><br></div><div>1) Download SRC_mixer from the main Wien2k web page. There might be a bug that has already been fixed.</div><div>2) Edit mixer.F as I suggested and comment out the W2kinit call.</div><div>3) Change (just for mixer) the compilation options and remove the -assume buffered_io as this will give more information about the location in case.scfm and case.outputm.</div><div>4) Remove all the files except BFO.struct (or the other) and initialize, accepting all changes to the structure.</div><div><br></div><div>**********************</div><div>Other comments. </div><div><br></div><div>a) You clearly did not accept all the suggestions during init_lapw for BFO, as it will find that you have a rhombohedral group and use that. For special cases where you have deliberately created a superstructure (e.g. for phonons) you want to remain in a low-symmetry group but in general you should use all the available symmetry.</div><div><br></div><div>b) I do not know how you are creating your structures, but you need to be careful about the atomic positions unless you are deliberately perturbing them. It appears that CaRuO3_SP came from Xcrygen, perhaps your version is not that accurate. You have positions such as "Z=0.24999997" which almost certainly should be 0.25, and axes of 90.000001 which I assume should be 90.0. When I correct these sgroup converts it to Pnma which is the known structure.</div><div><br></div><div> </div></div><div class="gmail_extra"><br><div class="gmail_quote"><span class="">On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout <span dir="ltr"><<a href="mailto:pareshchandra@iiserb.ac.in" target="_blank">pareshchandra@iiserb.ac.in</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><span class="">
<div dir="ltr">Hello Sir,
<div>Here I have attached my case.struct files.</div>
</div></span><div><div>
<div class="gmail_extra"><br>
<div class="gmail_quote"><span class="">On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <span dir="ltr">
<<a href="mailto:pareshchandra@iiserb.ac.in" target="_blank">pareshchandra@iiserb.ac.in</a>></span> wrote:<br>
</span><div><div class="h5"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<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>
<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><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>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>
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</blockquote></div><br><br clear="all"><span class=""><div><br></div>-- <br><div data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">C<wbr>orrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-<wbr>percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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