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This is not a question about elastic constants. The question is about NaN valus in output. This will never happen under normal circumstances. There is something bad in your simulation set up that is causing this. Instead of trying to calculate elastic constants of barium titanate, start by running some basic MD examples, like the one in examples/melt. If you still have problems with NaN, examine the output more closely, identifying at what point in the calculation this first starts, and what factors affect it.


That happened once when I used npt I believe. Try changing the values of your equilibration process.

Hi Aidan

Thanks for the suggestion. will check the model for some simple case first.