Alternatively, you can calculate using the frozen phonon method.
Prasenjit
IISER Pune
From: "users"
To: "users"
Sent: Wednesday, May 15, 2024 3:49:18 AM
Subject: Re: [QE-users] Phonon calculation with DFT-D3 correction
ph.x currently does not support the three-bo
ph.x currently does not support the three-body terms with the D3 dispersion correction. You can turn it off with the dftd3_threebody tag in pw.x, and follow the three step procedure you outlined in your email. If you want to include the three-body terms, you can use the supercell approach (e.g.,
Hello all,
I am currently trying to perform phonon calculation with DFT-D3 correction.
Based on what I read from d3hess.x documentation, I believe I can include
dispersion effects on vibrational frequencies by:
1. Relax / Scf calculation
2. run d3hess.x
3. run ph.x
However, I encounter
