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Posted: **Mon Jun 22, 2020 4:36 am**

Dear All,

May I ask whether or not VASP could get data of temperature-lattice constant relationships in MD simulations? Can I plot a temperature-lattice constant curve from MD simulations?

Thanks!
Han

Posted: **Mon Jun 22, 2020 2:14 pm**

Please check out wiki section on MD Simulations. In particular which Ensembles you can use.

Note that you need a long enough simulation time so that your system can equilibrate.

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