Request for Detailed Documentation on Modifying Code for Predicting Dielectric and Piezoelectric Properties

[obaica]

First off, I would like to express my appreciation for the excellent software you've developed. It's a great tool and has been very helpful.

I am writing to inquire about a specific aspect mentioned in the conclusion of your paper, where it states:

"Other material-level properties such as piezoelectric and dielectric tensors can be modeled by updating the output head as in Fig. 2 to use the corresponding irreducible representations of the tensor of interest (for example, a single second-rank symmetric matrix for the dielectric tensor)."

As I am particularly interested in the prediction of dielectric and piezoelectric properties, I find this part of your project very exciting. However, I noticed that the current documentation for matten lacks detailed instructions on how to implement these modifications in the source code.

Could you possibly provide more detailed guidance or examples on how to update the output head to model these properties? Any additional documentation or pointers would be greatly appreciated.

Thank you very much for your support and for developing such a valuable resource!

[mjwen]

Hi @obaica,

To make matten work for dielectric/piezoelectric tensors, you don't need to update any source code. I believe the current code should work out of the box. What you need to do is changing this line in the input file to reflect the symmetric of your tensor.