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It is highly recommended to train with virial, because the elastic modulus are 2nd order derivatives of energy with cell. |
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I will try to train the virial. |
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Even if the potential is well-trained, a strain of |
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Thank you! I have tried a larger strain but it is still not smooth. |
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The training set involves structures over 150 GPa. Virial is not trained for my model. The Elastic constant fluctuates with pressure. Does anyone meet the same problem? Could you give me some suggestion? Thank you very much!
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