The ABINIT Users Mailing List ( CLOSED )

[Ingo Loa <I.Loa@fkf.mpg.de>]

Dear Steve,

I encountered the same problem some time ago, albeit in abinit 3.4. Xavier 
Gonze traced down the problem: Essentially, i had chosen dilatmx too small. 
After a volume/shape optimization of the unit cell, the previously 
determined number of plane waves was not large enough. However, according 
to Xavier Gonze a check for such a situation was to be incorporated into 
versions 4.0.4 and 4.1 of abinit. So, there might be another reason for the 
same symptoms in your case.

Hope this helps,
Ingo Loa



At 15:16 18.01.2004 +1100, you wrote:
> Dear Abinit users,
>
> With getcell = -1 in multidataset mode I often get abinit exiting
> with the folloing (or similar)  message:
>
> kpgsph : BUG -
> npw=      1823 > mpw=      1817.
>
> It would seem that the number of plane waves is not recalculated when
> acell is changed due to getcell = -1. The problem seems to affect all
> recent versions of Abinit: 4.0.4, 4.1.4, 4.2.3.
>
> Is anyone aware of this? Should I submit a bug report or should I post
> more details here?
>
> many thanks,
>
> Steve



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Ingo Loa
Max-Planck-Institut für Festkörperforschung, Stuttgart
Heisenbergstr. 1        //   D-70569 Stuttgart   //   Germany
Tel. +49.711.689-1469   //   Fax. +49.711.689-1444
I.Loa@fkf.mpg.de        //   http://www.mpi-stuttgart.mpg.de/hd
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