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brucefan1983 avatar brucefan1983 commented on August 11, 2024

Now cubic crystal is done. I may do hexagonal crystal next.

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brucefan1983 avatar brucefan1983 commented on August 11, 2024

Perhaps a more elegant method of computing the elastic constants (at any temperature) is to use strain-fluctuations. Penhua Ying has written a nice tutorial here:

https://github.com/hityingph/Tutorial-on-atomic-simulations/tree/main/2.%20Elastic%20Constants%20Based%20on%20Strain%20Fluctuation%20Method

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brucefan1983 avatar brucefan1983 commented on August 11, 2024

So I suggest using the method as in Penghua Ying's tutorial. I don't want to implement the zero-temperature approach for all the crystals any more. Too tedious.

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