[Wien] Inconsistency between energy and forces ?

[Stefaan Cottenier]

> please let me know if with this fix you get comparable
> energies/forces. I'll put it then as update on the web.

Yes, it works. The energy difference is below 1 mRy, forces are the 
same within 0.3 mRy/au (for moderate basis set and k-mesh).

> PPS: This bug concerns ALL CXY calculations with GGA !!!! So it is
> really serious.

Well, we found already two other cases in our not-yet-published data 
stock were CXY lattices are involved... Let's look at it from the 
optimistic side: good to find this *before* publication.

Thanks,
Stefaan