Thanks a lot Paolo for the clarification.
With regards,
Prasenjit
- Original Message -
From: "Paolo Giannozzi"
To: "users" , "pghosh"
Sent: Wednesday, February 14, 2024 9:46:36 PM
Subject: Re: [QE-users] using ESM with boundary condition "bc1&quo
I inquired with the author of ESM and this is what he told me:
"Since BC1 has no screening medium in the system, we need to keep charge
neutral in the DFT cell. Otherwise, the total energy is diverging. In
the earlier versions, the manual included a note for such charge
neutrality condition, bu
