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ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
132 stars 53 forks source link

Anharmonic IFCs #149

Closed chunweizhu closed 3 months ago

chunweizhu commented 12 months ago

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 commented 3 months ago

Please refer to these tutorials:

BaTiO3: Anharmonic interatomic force constants (IFCs)

Si : Anharmonic interatomic force constants (IFCs)

chunweizhu commented 3 months ago

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