[CP2K:2108] Re: Inconsistency in molecular dipole calculation
teodor... at gmail.com
Fri Jun 5 12:08:00 UTC 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...
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