<div dir="ltr"><div>Thanks for the information.</div><div><br></div><div>I didn't use k point parallelization. </div>The files obtained from mpi are just case.output1_1_proc_xx and case.output1_1. I think the proc_xx ones have already been combined to the output1_1 by wien2k, right?<div><br></div><div>I also did try to combine the proc_xx files but still obtained the same error.</div><div><br></div><div>I am wondering if this error related to the way I did the calculation. I did</div><div>1. run_lapw -p -ec 0.01 -cc 0.01 -it -noHinv</div><div>2. Then the result is saved in a folder by</div><div> save_lapw -d rkm7_200k_pbe</div><div>3. after sometime, I want to calculate the FS and so I copy the files from the folder rkm7_200k_pbe</div><div>4. Then I created the klist in Xcrysden and run</div><div>x lapw1 -p -c</div><div>x lapw2 -p -c -fermi</div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-09-16 12:10 GMT+08:00 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>Have you tried to combine all of the
case.output1_* files together with the cat command [1,2]?<br>
<br>
[1]
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02049.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02049.html</a><br>
[2]
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02057.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02057.html</a><div><div class="h5"><br>
<br>
On 9/15/2015 9:43 PM, lung Fermin wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<div dir="ltr"><font face="arial, helvetica, sans-serif">Dear
developers and users,</font>
<div><font face="arial, helvetica, sans-serif"><br>
</font></div>
<div><font face="arial, helvetica, sans-serif">I want to plot
the 3D fermi surface using Xcrysden after the calculation in
wien2k with mpi parallelization. The following error occurs:</font></div>
<div>
<pre style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif"><i>"ERROR: while executing </i><i>exec </i><i>~/XCrySDen/bin/wn_readbakgen bakgen.def"</i></font></pre>
<pre style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">in more info it says<i> "child killed. Segmentation violation"</i></font></pre>
<pre style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">From the mailing list, I learnt that Xcrysden only recognizes the <i>case.output1</i> file. So I tried renaming the case.output1_1 file from mpi outputs but the error persists.</font></pre>
<pre style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">How shall I overcome this problem?</font></pre>
<pre style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">Thanks,</font></pre>
<pre style="color:rgb(0,0,0)"><font face="arial, helvetica, sans-serif">Fermin</font></pre>
</div>
</div>
</blockquote>
</div></div></div>
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