Dear Anand, Thank you for your reply.
Sincerely, Dae Kwang Jun On Sun, Aug 14, 2016 at 9:12 PM, Anand Chandra <[email protected]> wrote: > Hi Dae, > > To my knowledge, you are correct. If the electrostatic potential of the > vacuum region is flat then the dipole correction is not needed. If you do > include the dipole correction it will give you a zero magnitude correction > term in the output file (if you want to be sure that there is no dipole in > your slab). > > Anand C. > Post doctoral researcher > Materials Theory and Simulation Group > Indian Institute of Science, Bangalore, India > > On Sun, Aug 14, 2016 at 5:30 PM, Dae Kwang Jun <[email protected]> > wrote: > >> Dear all, >> >> In Bengsston's paper from 1999, it is stated that an "asymmetric slab >> with a net surface dipole density" requires a dipole correction. My >> question is whether the electrostatic potential in the vacuum region is a >> good marker on determining whether a dipole correction is needed. From my >> understanding, a dipole correction is needed if the electrostatic potential >> on the vacuum region is not constant (i.e. the electrostatic potential has >> a slope). Similarly, a dipole correction is not needed if the electrostatic >> potential on the vacuum region is constant. Is this correct? >> >> Sincerely, >> >> Dae Kwang Jun >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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