[Pw_forum] dipol correction in slab model calculations
Cheng-chau Chiu
chiu at theochem.tu-muenchen.de
Tue Jul 24 16:32:57 CEST 2012
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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