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

[Gabriele Sclauzero]

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>
>
>
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-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne

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