[Pw_forum] How to compute polarization in the (111) direction?

[Lim Chiang Huay, Freda]

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>


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