On 07/06/2010 06:08 AM, Lim Chiang Huay, Freda wrote: > > Hi all, > > May I know if it is possible for PWscf to compute the polarization in > the (111) direction using Berry's phase calculation? > > I understand that gdir=1, 2, 3 is available for the directions of the > 1^st , 2^nd and 3^rd reciprocal lattice vectors. What about > directions such as (110) and (111)? >
Just rotate the crystal such that the (111) direction is along one of the three cartesian axes. You'll have to use a supercell, but since the Miller indexes are very low I think that it will not be too large. HTH GS > Freda Lim > > Institute of High Performance Computing > > 1 Fusionopolis Way, #16-16 Connexis > > Singapore 138632 > > Email: limch at ihpc.a-star.edu.sg <mailto:limch at ihpc.a-star.edu.sg> > > > ------------------------------------------------------------------------ > This email is confidential and may be privileged. If you are not the > intended recipient, please delete it and notify us immediately. Please > do not copy or use it for any purpose, or disclose its contents to any > other person. Thank you. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100706/7e542c32/attachment.htm
