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-body terms with the D3
Dear all,
I am trying to perform calculations for a charged system with assume_isolated =
"esm" and using a vacuum/metal boundary condition (esm_bc='bc3').
However, I am confused regarding how to choose the position offset for the
start of the effective screening region (esm_w).
Some
to maintain the charge
neutrality condition throughout the whole system."
Paolo
On 2/9/24 06:07, Ghosh, Prasenjit wrote:
>
> Non si ricevono spesso messaggi di posta elettronica da
> pgh...@iiserpune.ac.in. Informazio
