periodic system

[Asif-Iqbal-Bhatti]

Hallo,

THank you for providing the code. Is there in future a plan to release for 3D system. When I do for bulk system it says it has not been implemented.

Also, one question in this code at T=0 the code calculates ZPE. Is that right? ZPE= 1/2 * h_bar * (sum over all positive frequencies))

Thanks,
Asif

[InWonYeu]

Hi Asif,

Thanks for your interest and sorry for the very late reply.

I didn’t implement a 3D system because existing programs like Phonopy are already sufficient for that purpose.
And Yes, the zero-point energy (ZPE) is computed based on the formula you mentioned.

Best,
In Won