Hello,
I am trying to explore Phonopy to create grenusian parameters using Quantum Espresso. I tried to create geneusian parameters and finally thermal conductivity but there is some mismatch with experimental results.
I have one major query :
- Which Pseudopotential must be used to proceed ?
If anyone using Phonopy with Quantum Espresso kindly let me know.
Thanks,
Abhinav Nag
Dear Abhinav
As far as I know, you can not calculate the thermal conductivity using Phonopy. You need to use another package (Phono3py) for this purpose. However, the projector augmented wave (PAW) Pseudopotentials are the best for performing the self-consistent field (SCF) calculation with Quantum Espresso. This approach is more close to the experimental results while it's computationally rather expensive.
If you have another question, just let me know.
Hi Dear Abhinav Nag ,
Unfortunately you are not able to create grenusian parameters using phonopy.
phonopy is able to do some phonon calculations like Phonon Band Structures, Phonon DOS, and thermal properties (Free energy, heat capacity [Cv], and entropy) with using different interfacing to DFT base calculators like: VASP, ABINIT, Quantu ESPRESSO, WIEN2k,, FHI-aims, LAMMPS and .... .
In order to create grenusian parameters you can use ShengBTE or Phono3py which have different interfaces to other DFT codes .
For example you can use phono3py with using QE interface:
https://phonopy.github.io/phono3py/qe.html#qe-interface
Bests.
Nima
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