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
MD get data of lattice constant-Temperature
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xiaohan_bie1
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martin.schlipf
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Re: MD get data of lattice constant-Temperature
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.
Note that you need a long enough simulation time so that your system can equilibrate.
Martin Schlipf
VASP developer