Incorporating Phonon Configurations and Debye Waller Factors in the simulation

[Tara Mishra]

Dear Sir,

I am using the Windows version of QSTEM. I don't clearly understand how to incorporate Debye-Waller Factors for each atom in the model and specify the phonon configurations.

Even though my .CIF files contain the isotropic Debye-Waller factors when these files are converted to the .xtl and .xyz files, the Debye-Waller factor values are lost. 

Furthermore, is the TDS run field similar to the number of phonon configurations?

Is there any option to incorporate anisotropic Debye-Waller factors in the simulations?

Thank you.

Regards

Tara

[Christoph Koch]

Hello Tara,

 

unfortunately, there is no way at the moment to incorporate anisotropic Debye-Waller factors with qstem. The only way would be to compute the displacements yourself, generate a large model with all the atoms in the super-cell at their displaced positions and run the code in a mode that reads in a new configuration for every TDS run. This mode can also be used to incorporate accurate phonon modes, rather than using the Einstein model.

 

Regarding DebyeWaller factors from CIF-files: This is indeed a problem, that they get lost in the translation via the .xtl format. The only way to circumvent this problem is currently to write your own translator from CIF to .cfg.

 

With best regards,

Christoph Koch.

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[Tara Mishra]

Dear sir, 

Thank you very much for your prompt reply and advices. 

Sir, I had a small query. If we supply the debye Waller factor to the Stem3 software and specify some definite amount of TDS run value (ex. 30). Will the code take it as the Einstein model with each atom having different amplitude of oscillation, and average out 30 different configurations?

Thank you, sir.

Regards

Tara

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