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« Last post by joey on June 7, 2025, 14:46 »
Thank you for your reply. I found the link you provided very helpful.
However, I still have a few questions I’d like to ask.
To calculate the phonon band, a BulkConfiguration and a Dynamic Matrix are required.
(The Dynamic Matrix can be obtained using the empirical potential in the ForceField (FF) calculator.)
The Special Thermal Displacement (STD) can also be computed using the empirical potential to generate a temperature-dependent Dynamic Matrix and a new configuration.
By combining STD, phonon band, and tensoff, I believe I can meet my simulation needs.
However, I encountered an error in the results (e.g., NLValueError, etc.).
the error message:
NL.ComputerScienceUtilities.Exceptions.NLValueError: The underlying configuration must be equal for the input DynamicalMatrix and the object being calculated.
NL.ComputerScienceUtilities.Exceptions.NLValueError: The underlying configuration must be equal for the input DynamicalMatrix and the object being calculated.
rix and the object being calculated.
(More detailed information is included in the attached image.)
Do you have any suggestions on how to resolve this error?
Thank you very much.