[CPMD-list] Path-Integral with crystals

[Przemyslaw Dopieralski]

Hi Salomon,

Oh oh oh oh what a mistake.
You've got absolutely right.
Fortunately fot crystals whitout path-integral method i didn't use this
solver. So now I'll run once again wavefunction optimization for Path
Integral and then we find out if it helps. But I'm sure it was the
problem.


I'm really greatful for your help
Once again - thanks.

best regards,

Przemek Dopieralski
University of Wroclaw
Poland
mclar at elrond.chem.uni.wroc.pl

On Sat, 2 Jul 2005, Salomon Billeter wrote:

> Hi Przemyslaw,
>
> > Probably, like allways :) problem is in molekules inside the box.
> > Maybe I made a mistake in geometry - but the other way optimization run
> > correctly.
>
> you once earlier wrote:
>
> > For PI calculations for isolated molecule - no problem, but for crystal
> > temperature is growing really fast. I used Nose-Hoover thermostat - but
> it
> > did help. Geometry was good - I optimised this crystal.
>
> but in your input, you specify:
>
> >    POISSON HOCKNEY PARAMETER
> >     0.06d0
>
> The Hockney method solves Poisson's equation for non-periodic systems (it
> decouples periodic images). The statement must be removed for periodic
> systems (even technically, it will not work properly because, unlike the
> reciprocal-space Poisson solvers, the position of your system in the box
> matters - it must be centered and the density must disappear at the edges).
>
> Best regards,
> Salomon
>
>