[CP2K:2108] Re: Inconsistency in molecular dipole calculation

Teodoro Laino teodor... at gmail.com
Fri Jun 5 14:08:00 CEST 2009


The way it is computed is similar to TOTAL_DIPOLE. This means that you 
should get big problems as well
with the TOTAL_DIPOLE..

There could be a bug somewhere both in TOTAL_DIPOLE and 
MOLECULAR_DIPOLES for non-orthorombic cells..
Is this the case?


Daniele Passerone wrote:
> Dear Teodoro, is it possible that this postprocessing part does not
> work with non-orthorombic cells?
>
> We tried with our cell and got again big problems...
>
>
> daniele
>
>
> >
>   




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