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