Anharmonic IFCs

[chunweizhu]

Dear Tadano,

I have just come across alamode, and you mentioned, Anharmonic force constants up to sixth-order were calculated by applying the compressive sensing approach to the training datasets generated with AIMD + random displacements. I have no idea about "the training datasets generated with AIMD + random displacements." How can I obtain the structure of random displacements? How can I determine if the structures I generate are sufficient and reasonable? Additionally, how can I verify the reliability of the final Anharmonic force constants? Could you please provide me with some actionable guidance? Thank you.

[m-a-saleh]

Please refer to these tutorials:

BaTiO3: Anharmonic interatomic force constants (IFCs)

Si : Anharmonic interatomic force constants (IFCs)

[chunweizhu]

Dear @m-a-saleh, Thank you for your help!