<p>I suggest that you run through all the examples, not just TiC before your specific case. You will learn a lot. There are some in the notes and lectures page at <a href="http://www.wien2k.at/reg_user/textbooks">http://www.wien2k.at/reg_user/textbooks</a> . Once you have done this what is wrong with your calculation may become obvious as you will have a much better understanding of how Wien2k works. Walk before you try to run.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Aug 17, 2012 5:54 AM, "Yunguo Li" <<a href="mailto:yunguo@kth.se">yunguo@kth.se</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div style="word-wrap:break-word">Yes, the "-ec 0.0001Ry" should be "-ec 0.0001". But that's not the reason for this problem.
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<div>Now I think the problem may come from the inappropriate compile or installation. Because I encountered the similar problem when I redo the TiC example.</div>
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<div>> lcore (21:19:37) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w</div>
<div>error: command /home/x_yunli/wien2k/lcore lcore.def failed</div>
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<div>After I recompiled the lcore and mixer, the example got succeed.</div>
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<div>But I don't know how to do with l<span style="color:rgb(103,3,0)">apw2cpara. </span></div>
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<blockquote type="cite"> lapw2 -c -up -p (13:57:16) running LAPW2 in parallel mode<br>
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<blockquote type="cite">** LAPW2 crashed!<br>
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<blockquote type="cite">0.027u 0.039s 0:00.15 33.3% 0+0k 0+0io 0pf+0w<br>
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<blockquote type="cite">error: command /home/x_yunli/wien2k/lapw2cpara -up -c uplapw2.def failed</blockquote>
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<div>On Aug 16, 2012, at 6:42 PM, Laurence Marks wrote:</div>
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