Wannier centers and molecular dipoles

Frank Uhlig uhlig... at googlemail.com
Fri Nov 27 17:01:10 CET 2009


Hi Ondrej,

I do get the same results with my cp2k-version (We,2009/11/25, intel
compiler 10.1.019...).

Best Frank

On Nov 27, 4:19 pm, Ondrej Marsalek <ondrej.... at gmail.com> wrote:
> Dear all,
>
> I would like to get the Wannier centers and molecular dipoles in a
> calculation in open boundary conditions. I have found two problems. I
> attach two test calculations, together with the output on my machine.
> They have two water molecules and differ only by the position of one
> of them - in the "together" case they are both in the first octant,
> while in the "separate" case they are more spread out.
>
> 1) The Wannier centers are wrapped into the cell from -L/2 to L/2.
> This is a bother for display, but can in principle be resolved in
> post-processing. Unfortunately, it looks like these positions are also
> used for the assignment to molecules and the calculation of charges
> and dipoles. The problem of course does not demonstrate if all the
> centers fall into the first octant. This is the relevant part of the
> output from the two calculations:
>
>                            # molecule nr, charge, dipole vector, dipole (Debye)
>      1    0.000000 -184.870480 -135.671636 -201.729105  305.415322
>      2    0.000000 -132.712114 -197.946467 -134.405404  273.605778
>
>                            # molecule nr, charge, dipole vector, dipole (Debye)
>      1    0.000000    0.000000    0.000000    0.000000    0.000000
>      2   -8.000000  129.208809  111.938778  101.509883  198.820177
>
> 2) Even when the centers are in the right places, the dipoles above do
> not look right.
>
> Can someone please confirm that they get the same results? If so, I
> would like to ask for a fix, if possible.
>
> Thanks,
> Ondrej
>
>  test-dipoles.tar.bz2
> 131KViewDownload



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