[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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