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Calculate 3rd order elastic constant.

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ELASTIC3rd

Calculate the 2nd and 3rd elastic constant.

Online Help (Under writing)

The perl version for CASTEP in Materials Studio were shown in https://github.com/hitliaomq/MaterialPOST/tree/master/ScriptsForCASTEP/Elastic

Please Cite

Mingqing Liao. (2018, December 24). hitliaomq/ELASTIC3rd: ELASTIC3rd. Zenodo. http://doi.org/10.5281/zenodo.2525580

or

Mingqing Liao, Yong Liu, Puchang Cui e.t. al. Elastic3rd: A tool for calculating third-order elastic constants from first principles submitted to computer physics communication (2019)

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Calculate 3rd order elastic constant.

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  • Python 96.8%
  • Batchfile 3.2%