[CP2K:2114] Re: Inconsistency in molecular dipole calculation
teodor... at gmail.com
Fri Jun 5 19:12:11 CEST 2009
et voila'... bug fixed (just upgrade from the CVS and recompile).
As a record: there was indeed a bug in the localization of the wannier
centers for non-orthorombic cells.
Daniele Passerone wrote:
> Just for the sake of completeness:
> exactly the same input file as before, but with the following cell:
> A 24.22 13.43 00
> B 0.0 25.80 0.0
> C 0.0 00.00 30.0
> gives rise to the following DIPOLE
> 17.948087 -2.330780 0.923091
> So we have a problem with non-orthorombic cells
> On 5 Giu, 15:58, Daniele Passerone <dpass... at gmail.com> wrote:
>> On 5 Giu, 14:08, Teodoro Laino <teodor... at gmail.com> wrote:
>>> 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?
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