[Pw_forum] dipol correction in slab model calculations

[Guido Fratesi]

Dear Cheng-chau,

you might find this post helpful:
http://www.democritos.it/pipermail/pw_forum/2009-August/013827.html

As for the gas phase, if you have a polar molecule you could have its 
dipole along one axis and choose edir accordingly. Also have a look to 
the input parameter "assume_isolated", especially for charged species.

HTH
Guido

On 07/24/2012 04:32 PM, Cheng-chau Chiu wrote:
> Dear pw_scf users,
> I am performing slab model calculations. I want to take account for the
> fact, that the calculated system is also periodical in the direction
> perpendicular to the suface of the slab, by adding a dipol correction in
> that direction. So is it right, that the i have to set tefield and
> dipfield to .TRUE., of doing so? If so, is it convinient to use the
> default settings for eamp, emaxpos and eopreg?
> Another question related to that is, if I am perfoming a "gas phase"
> calcualtion  (single molecule in a 20A*20A*20A unit cell) I might need
> to apply dipole correction in all three directions. How can I do this?
> It seems (as far as I have understood the QE documentation) that I can
> only apply the correction in one direction at a time by setting
> edir=1,2, or 3.
> Thank you in advance,
>
> Cheng-chau Chiu, PhD-Student
> TU Muenchen
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-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy