[QE-users] using ESM with boundary condition "bc1" for charged slab

[Ghosh, Prasenjit]

Hello, 

I was wondering whether anyone can throw light on the question asked in the email appended below. 

With regards, 
Prasenjit Ghosh 
IISER Pune 


From: "pghosh" <pghosh at iiserpune.ac.in> 
To: "users" <users at lists.quantum-espresso.org> 
Sent: Friday, February 9, 2024 10:37:21 AM 
Subject: [QE-users] using ESM with boundary condition "bc1" for charged slab 

Dear all, 

I am performing a calculation for a negatively charged slab using 
assume_isolated = 'esm' 
esm_bc = 'bc1' 

Till qe-7.0 the scf calculation proceeds. However, from version 7.1 the calculation stops with the following error: 
"cannot have charge, when ESM-BC1". 

This is the consequence of a check by the "esm_check" subroutine. What I fail to understand is that this check is also present in qe-6.8, however, there the calculation doesn't stop. 
Am I missing something? 
Also why is this stopped from version 7.1. Are there any issues in the previous versions regarding the implementations of the same? I thought that this is an effective way to perform charged slab calculations. 

Any help in clarifying this will be highly appreciated. 

With regards, 
Prasenjit 


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