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General Questions and Answers / Re: HSE06 vs GGA
« on: November 1, 2017, 14:06 »
Can I use HSE06 to calculate the optical spectrum of materials?
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Thus, the method you posted may be not reasonable.Which method? And why not reasonable?
So, in your case, rather, you would repeat the structure many times in B or C (not both), then add vacuum in that direction, and then study the potential in this direction, using the averaged value across the perpendicular plane (and ideally also average in the projection direction to get rid of the atomic variation).