[Wien] 'Plane waves exhasted' error

[Laurence Marks]

The only thing that matters for this is RKMAX. For the larger cells did you
check that RKMAX was not being reduced due to memory limits? It may be that
you do not have enough memory so are not using the Value you think you are.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Mar 23, 2012 4:04 AM, "M. Koshino" <m-koshino at aist.go.jp> wrote:

> Dear wien2k users,
>
> The same question has been discussed in the mailing list and one of the
> answers can be found in the mail  on 03 Aug 2011 from Prof. Peter Blaha.
>
> Howeve, I still have the same problem .
>
> I recompiled LAPW1 by using the given lopw.f on 03 Aug. 2011 but got the
> same error message of  'Plane waves exhasted'.
>
> I prepared a series of different unit cell size of graphene structures.
>
> 1x1x1,
> 2x2x1,
> 3x3x1,
>
> For the case of 1x1x1 and 2x2x1, the calculations were successfully
> completed with almost all default values with k-point=1000.
>
> In 3x3x1 case, the lapw1 -c calculation stoped with an error message,
> Error in LAPW1
>  'LOPW' - Plane waves exhausted
>
> I tried several different parameters, for example,
>
> PBE-GGA 13, -6.0 Ry, -5.0 Ry,
> LDA,  -5.0 Ry
>
> RKmax from 7 to 9,
> accordingly Gmax from 12 to 13.5,
> k-point: 1000, 100, 1,
>
> I hope anyone can give me some clues.
>
> Masanori Koshino
>
> Nanotube Research Center
> National Institute of Advanced Industrial Science and Technology
> AIST Central 5, 1-1-1 Higashi, Tsukuba 305-8565, JAPAN
> m-koshino at aist.go.jp
> Tel: +81-29-861-4479
>
>
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>
>
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