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Add a keyword in run.in to compute the elastic constant tensor #115

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brucefan1983 opened this issue Nov 21, 2021 · 3 comments
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Add a keyword in run.in to compute the elastic constant tensor #115

brucefan1983 opened this issue Nov 21, 2021 · 3 comments
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@brucefan1983
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I will think about the grammar carefully. The point is to use a single keyword to calculate the full elastic constant tensor.

@brucefan1983
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Now cubic crystal is done. I may do hexagonal crystal next.

@brucefan1983
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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

@brucefan1983
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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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