<p>Be aware that there might be problems with msr1a for such high symmetry structures (ghost forces), but the danger of this is probably small. </p>
<div class="gmail_quote">On Oct 2, 2011 3:56 PM, "Gerhard Fecher" <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>> wrote:<br type="attribution">> Thank you,<br>> it works<br>> <br>> Ciao<br>
> Gerhard<br>> <br>> ====================================<br>> Dr. Gerhard H. Fecher<br>> Institut of Inorganic and Analytical Chemistry<br>> Johannes Gutenberg - University<br>> 55099 Mainz<br>> ________________________________________<br>
> Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot; im Auftrag von &quot;Laurence Marks [<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>]<br>
> Gesendet: Sonntag, 2. Oktober 2011 16:20<br>> Bis: A Mailing list for WIEN2k users<br>> Betreff: Re: [Wien] 'LOPW' - Plane waves exhausted<br>> <br>> <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html</a><br>
> <br>> 2011/10/2 Gerhard Fecher <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>>:<br>>> I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k<br>>> and face a problem that appeared sometime ago to someone else for gamma-brass, too.<br>
>><br>>> The 'LOPW' error appears for more than 2 k-points in the irrep part of the BZ.<br>>> It is interesting to note that it was running with some older Version of Wien2k with much more<br>>> k-points and all other input unchanged (I just did not finish that calculation and don't remember<br>
>> which Version of Wien it was).<br>>><br>>> Peter,<br>>> in about July you were sending a revised lopw.f with relaxed conditions for orthogonality, unfortunatel I don't have it anymore,<br>>> could you (or anyone else) send it to me that I can test wether it also solves my problem.<br>
>> (I have an struct file attached that was created from a P1 cif File, alternative positions for the atoms<br>>> result in the same error)<br>>><br>>> Ciao<br>>> Gerhard<br>>><br>>> ====================================<br>
>> Dr. Gerhard H. Fecher<br>>> Institut of Inorganic and Analytical Chemistry<br>>> Johannes Gutenberg - University<br>>> 55099 Mainz<br>>><br>>> _______________________________________________<br>
>> Wien mailing list<br>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>><br>>><br>> <br>> <br>> <br>> --<br>> Laurence Marks<br>> Department of Materials Science and Engineering<br>> MSE Rm 2036 Cook Hall<br>> 2220 N Campus Drive<br>> Northwestern University<br>
> Evanston, IL 60208, USA<br>> Tel: (847) 491-3996 Fax: (847) 491-7820<br>> email: L-marks at northwestern dot edu<br>> Web: <a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>> Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought<br>> Albert Szent-Gyorgi<br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div>