[CPMD-list] Path-Integral with crystals

[Salomon Billeter]

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