[Wien] 'LOPW' - Plane waves exhausted

[Laurence Marks]

Be aware that there might be problems with msr1a for such high symmetry
structures (ghost forces), but the danger of this is probably small.
On Oct 2, 2011 3:56 PM, "Gerhard Fecher" <fecher at uni-mainz.de> wrote:
> Thank you,
> it works
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
wien-bounces at zeus.theochem.tuwien.ac.at]&quot; im Auftrag von &quot;Laurence
Marks [L-marks at northwestern.edu]
> Gesendet: Sonntag, 2. Oktober 2011 16:20
> Bis: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] 'LOPW' - Plane waves exhausted
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html
>
> 2011/10/2 Gerhard Fecher <fecher at uni-mainz.de>:
>> I am calculating alpha-Mn (I -43m, cI58) using the latest Version of
Wien2k
>> and face a problem that appeared sometime ago to someone else for
gamma-brass, too.
>>
>> The 'LOPW' error appears for more than 2 k-points in the irrep part of
the BZ.
>> It is interesting to note that it was running with some older Version of
Wien2k with much more
>> k-points and all other input unchanged (I just did not finish that
calculation and don't remember
>> which Version of Wien it was).
>>
>> Peter,
>> in about July you were sending a revised lopw.f with relaxed conditions
for orthogonality, unfortunatel I don't have it anymore,
>> could you (or anyone else) send it to me that I can test wether it also
solves my problem.
>> (I have an struct file attached that was created from a P1 cif File,
alternative positions for the atoms
>> result in the same error)
>>
>> Ciao
>> Gerhard
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Research is to see what everybody else has seen, and to think what
> nobody else has thought
> Albert Szent-Gyorgi
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111002/5d863aff/attachment.htm>