The ABINIT Users Mailing List ( CLOSED )

[Philippe Blaise <philippe.blaise@cea.fr>]

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