How to calculate Temp dependent Phonon dispersion's plot?
Posted: Wed May 29, 2024 7:52 pm
Hi Expert,
I am a new member in this discussion group. Would someone please suggest me how can I plot temperature dependent phonon dispersion using Quantum Espresso? The paper (10.48550/arXiv.2211.15571) plotted phonon dispersion at different temperatures (Fig 1b) and mentioned that
"For phonons, we apply a Temperature Dependent Effective Potential method (TDEP) that uses all steps in NVT simulations to construct an effective harmonic force constants (HFCs) that can best describe the potential landscape at certain T. This effective HFCs then intrinsically includes the effect of anharmonic phonon-phonon interactions on the phonon frequency and renormalize the phonon energies. Note that the structure at certain T is the relaxed structure. Fig. 1(b) presents our calculated phonon dispersions at a function of temperature using the effective HFCs."
For me the procedures look difficult as I am not familiar with VASP and AIMD. I have gone through the TDEP method (https://tdep-developers.github.io/tdep/) where input files preparation depends on VASP.
So, Are there any procedures I can follow to plot the temperature dependent phonon dispersion using Quantum Espresso? Specially using EPW.x?
Thanks
Best
Md J Hasan
PhD Student
Mechanical Engineering
University of Maine
I am a new member in this discussion group. Would someone please suggest me how can I plot temperature dependent phonon dispersion using Quantum Espresso? The paper (10.48550/arXiv.2211.15571) plotted phonon dispersion at different temperatures (Fig 1b) and mentioned that
"For phonons, we apply a Temperature Dependent Effective Potential method (TDEP) that uses all steps in NVT simulations to construct an effective harmonic force constants (HFCs) that can best describe the potential landscape at certain T. This effective HFCs then intrinsically includes the effect of anharmonic phonon-phonon interactions on the phonon frequency and renormalize the phonon energies. Note that the structure at certain T is the relaxed structure. Fig. 1(b) presents our calculated phonon dispersions at a function of temperature using the effective HFCs."
For me the procedures look difficult as I am not familiar with VASP and AIMD. I have gone through the TDEP method (https://tdep-developers.github.io/tdep/) where input files preparation depends on VASP.
So, Are there any procedures I can follow to plot the temperature dependent phonon dispersion using Quantum Espresso? Specially using EPW.x?
Thanks
Best
Md J Hasan
PhD Student
Mechanical Engineering
University of Maine