<div dir="ltr">Thanks Prof. Blaha. I also followed the listed steps but obtain the error mentioned.<div><br></div><div>I wonder if there are any files missing when I did the FS calculation from a saved calculation or would there exists an upper limit in the memory used when rendering the fermi surface. The system that I am considering consists of a few hundreds of atoms and I am not sure if this would cause the problem. Are there anythings that I can have a check??<br><div><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-09-16 17:52 GMT+08:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I just tried it in mpi-parallel mode and it works.<br>
<br>
x kgen<br>
x lapw1 -p (in mpi-mode)<br>
x lapw2 -p -fermi<br>
cp case.output1_1 case.output1<br>
xcrysden --wien_fermisurface .<br>
<br>
and just do the rendering in xcrysden (the last button, ignore the other<br>
steps).<br>
<span class=""><br>
On 09/16/2015 08:19 AM, lung Fermin wrote:<br>
> Thanks for the information.<br>
><br>
> I didn't use k point parallelization.<br>
> The files obtained from mpi are just case.output1_1_proc_xx and<br>
> case.output1_1. I think the proc_xx ones have already been combined to<br>
> the output1_1 by wien2k, right?<br>
><br>
> I also did try to combine the proc_xx files but still obtained the same<br>
> error.<br>
><br>
> I am wondering if this error related to the way I did the calculation. I did<br>
> 1. run_lapw -p -ec 0.01 -cc 0.01 -it -noHinv<br>
> 2. Then the result is saved in a folder by<br>
> save_lapw -d rkm7_200k_pbe<br>
> 3. after sometime, I want to calculate the FS and so I copy the files<br>
> from the folder rkm7_200k_pbe<br>
> 4. Then I created the klist in Xcrysden and run<br>
> x lapw1 -p -c<br>
> x lapw2 -p -c -fermi<br>
><br>
> 2015-09-16 12:10 GMT+08:00 Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><br>
</span>> <mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>>:<br>
<span class="">><br>
> Have you tried to combine all of the case.output1_* files together<br>
> with the cat command [1,2]?<br>
><br>
> [1]<br>
> <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02049.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02049.html</a><br>
> [2]<br>
> <a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02057.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02057.html</a><br>
><br>
><br>
> On 9/15/2015 9:43 PM, lung Fermin wrote:<br>
>> Dear developers and users,<br>
>><br>
>> I want to plot the 3D fermi surface using Xcrysden after the<br>
>> calculation in wien2k with mpi parallelization. The following<br>
>> error occurs:<br>
</span>>> /"ERROR: while executing//exec//~/XCrySDen/bin/wn_readbakgen bakgen.def"/<br>
>> in more info it says/ "child killed. Segmentation violation"/<br>
>> From the mailing list, I learnt that Xcrysden only recognizes the/case.output1/ file. So I tried renaming the case.output1_1 file from mpi outputs but the error persists.<br>
<span class="">>> How shall I overcome this problem?<br>
>> Thanks,<br>
>> Fermin<br>
><br>
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<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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