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I have one query about data obtained in the optical calculation (absorption coefficient) using GGA. The output came in the format energy xx yy zz xy yz zx for bulk system. I have seen in the literature while showing for absorption coefficient, only two components E||a, and E||c have been shown. In my case, how I can decide which component is a or c. I potted xx yy and zz components separately. All three show different absorption peaks. Please suggest the correct way of representing it. I am not aware of the format obtained in the output. Please see Fig.6 in the attached reference. https://www.nature.com/articles/srep07131

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    $\begingroup$ E || a should be xx, E || c should be zz. The equivalent of yy should be E || b. $\endgroup$ Oct 9, 2022 at 7:52
  • $\begingroup$ @AndreyPoletayev Thank you so much for clarifying my doubt. $\endgroup$ Oct 10, 2022 at 17:14

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It seems like an answer that was satisfactory to the OP was written in a comment by Andrey Poletayev:

"E || a should be xx, E || c should be zz. The equivalent of yy should be E || b."

This Community Wiki post can be deleted if someone wants to write a more detailed answer.

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