The ABINIT Users Mailing List ( CLOSED )

[Valerio Olevano <valerio.olevano@polytechnique.fr>]

> 1. I read in some Q & A a few months
> ago that the GWA works well only for
> fcc and that some changes are necessary
> for other symmetries. Is that still the
> case?
yes, but as said at that time, the error is negligible,
especially if you use many k-points.
may be it could be a good idea to put
on the abinit web site all the forum e-mails
in the section FAQ for example.
when, in the next versions of the abinit file header
there will be a variable specifying the space group of
the system, one could try to solve this small error.
> 2. I've been trying to use GWA for hexagonal systems
> and I get the error: setmesh to 20.
> Sometimes I don't get it if I choose certain
> values for nbndsto and ncomsto.
> How can one avoid this problem?
I will try to solve this problem in the versions.
If you want to go on, however, try to use slightly larger npwwfn.