Inconsistency in molecular dipole calculation
dpass... at gmail.com
Fri Jun 5 16:10:31 CEST 2009
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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