[CP2K:2114] Re: Inconsistency in molecular dipole calculation
Fawzi Mohamed
fa... at gmx.ch
Fri Jun 5 14:48:40 UTC 2009
I Fully agree that with the correct definition and with only one molecule then total and molecular should be the same.
I meant that the periodic dipole, might have jumps due to its definition (no matter where the center is).
But indeed in this case there seem strange because there is
The cell definition is kind of staggered, giving rise to the following checkerboard like lattice in 2d
++ ++
-- --
++ ++
-- --
It might be that dipole dipole interaction in this configuration are favored and builds sort of chains, but it seems indeed strange, and is probably a bug.
Fawzi
-------- Original-Nachricht --------
> Datum: Fri, 5 Jun 2009 07:10:31 -0700 (PDT)
> Von: Daniele Passerone <dpass... at gmail.com>
> An: cp2k <cp... at googlegroups.com>
> Betreff: [CP2K:2114] Re: Inconsistency in molecular dipole calculation
>
> 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
>
> MOLECULAR=TOTAL
>
> 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?
> >
> > Exactly.
>
--
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