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Material structure processing software based on ASE (Atomic Simulation Environment)
Hello, dear developers:
I have been watching how gpump-wizard calculates the elastic constant for a long time, but I still don't know how to set the elastic constant that allows gpump-wizard to calculate complex models. My model file is a model that has been expanded and quenched, so its crystal form cannot be described. In this case, how can I use gpump-wizard to calculate the elastic constant?
How to set model.xyz to be read directly to calculate the elasticity constant.
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