The ABINIT Users Mailing List ( CLOSED )

[Thomas Maxisch <Thomas.Maxisch@epfl.ch>]

Dear Gian-Marco,

> the problem might be related to the variable "dilatmx" (to be set > 1.0, 
> which is the default value).  It is used to define the sphere of plane 
> waves and FFT box coherent with the possible modifications of the cell.
>
> I don't know if in your case the unit cell is also relaxed ("optcell \= 
> 0") but I would guess it is otherwise the FFT grid would be the same for 
> each Broyden step...

Yes, this is indeed the case, optcell = 2. Now with a value of dilatmx 
=1.08 it works although the convergence is not as good as with dilatmx =1.

Thanks for the help,
Thomas