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Elastic: make

Tongqi Wen edited this page Jun 19, 2020 · 5 revisions

** Step 1.** The DeformedStructureSet module in pymatgen.analysis.elasticity.strain is used to generate a set of independently deformed structures. equi.stress.out file is written to record the equilibrium stress in the Elastic directory. For the example in the previous section, equi.stress.out should be in confs/mp-*/elastic_00.

** Step 2.** If there are init_from_suffix and output_suffix parameter in the properties part, the refine process follows. Else, the deformed structure and stain information are written in the task directory, for example, in confs/mp-*/elastic_00/task.000000.

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