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 1st , 2nd and 3rd reciprocal lattice vectors. What about directions such as (110) and (111)? 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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100706/4dfd633a/attachment.htm
