The ABINIT Users Mailing List ( CLOSED )

[TORRENT Marc <marc.torrent@cea.fr>]

Philippe Blaise a écrit :
> Xavier Gonze a écrit :
> > Dear users of ABINIT,
> >
> > In case you are using the GW capabilities of ABINIT, please, note
> > that a nasty bug has been uncovered recently, in all production versions
> > of ABINIT, in case the list of atoms (typat) is not ordered by 
> > increasing numbers
> > (example,  for wurtzite with 4 atoms per unit cell,
> >     typat 1 2 1 2   => might lead to erroneous results
> >     typat 1 1 2 2   => is OK )
> > If the list of atoms is not ordered, then you should try to reorder 
> > your atoms,
> > and redo your calculations.
> > This bug has been fixed in ABINITv6, due by the end of the year.
> > Sorry for this ...
> >
> > Xavier
> Dear Xavier,
>
> to be sure, do you mean that this bug is also triggered when one uses 
> a list of atoms in the decreasing order, like
> typat 2 2 2 2 1 1 1 1 1
>
> ?
>
> Thanks,
>
> Philippe
Xavier,

Are all GW calculations concerned with this bug ?, or only PAW ones ?
(because I thought that the problem only occured when projecting WFs 
onto PAW projectors).

Marc