The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

cdhogan@roma2.infn.it wrote:
> Dear Abinites,
>
> Apologies in advance for the long post:  this will perhaps concern people with
> experience in using slab geometries or with the internal workings of the
> code.
>
> I'm trying to optimize the geometry of a polar slab: GaAs(001) [back surface
> passivated by pseudohydrogens, Z=1.25], and I'm quickly running out of
> options, as the calculation refuses to converge, at least with the Broyden
> scheme.
> The slab is ~11 layers thick, and I've tried
> 7 and 11 layers of vacuum (the latter =15 Angs!). I'm using geometries
> converged with another code to start, and the same pseudopotentials
> (Hamann type from FHI code).
> For odd reasons, Im using Abinit 4.0.3, compiled with IFCv7.1, on a Dell Xeon.
>
> Typical input parameters I've tried are:
> ionmov 3 or 2
> iscf 5 or 3
> diemac 12 or 8

One more suggestion : you might try a lower value of diemac (2-3)

Good continuation,
Xavier