recentering option for isolated system calculations

[Rad]

Axel,

I am struggling with a large isolated system and I am using the MT
poisson solver. Maybe I should try the wavelet based PS. Could you
please let me know how to set up the section and if there are any
caveats? (Teo mentioned that and I forgot the syntax) Do we have to
have
a vaccum of 20% for the wavelet method or is it only for the MT
scheme?

Thanks
Rad

On Mar 4, 11:39 am, Axel <akoh... at gmail.com> wrote:
> hi everybody,
>
> recently i've been doing some test runs of isolated systems and
> noticed
> that - unlike with CPMD - the atomic positions are not recentered into
> the box. to make the 'normal' code consistent with QM/MM it would be
> nice to have an 'recenter at first step only' and an 'recenter every
> step'
> setup, with potentially also a C.O.M. and/or rotational momentum
> removal.
>
> any opinions?
>
> while on the topic: hats off for the wavelet poisson solver!
> i've been testing a system where the errors of the martyna/tuckerman
> are visible pretty soon after going beyond the theoretically
> 'allowed'
> maximum of the size of the charge distribution w.r.t. the box size
> and
> the wavelet solver beats it by a far margin. impressive!!
>
> cheers,
>     axel.