The ABINIT Users Mailing List ( CLOSED )

[cdhogan@roma2.infn.it]

Further on the dipole correction: I spent some time trying to converge
polar structures using Abinit, and the results were often incorrect
(unsurprisingly, of course) even for a huge vacuum. 
Until such a correction is implemented,
I would advise against using Abinit for such calculations (I considered
incorporating it myself, but have yet to find the time). It really should
not be a difficult thing to do for an experienced Abinit programmer...!
The best quick option (where possible) is to ensure a symmetric slab,
as Mikami has pointed out. 

Best regards,
Conor

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Dr. Conor Hogan
Dipartimento di Fisica
Universita' di Roma "Tor Vergata"
Tel: +39 06 72594548