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, but for added safety, a routine to check this has
been incorporated into the program.
In an ESM-RISM calculation, even when using BC1, there is no need to
impose the charge neutrality condition in the DFT cell, as the RISM part
automatically generates a compensating charge to maintain the charge
neutrality condition throughout the whole system."
Paolo
On 2/9/24 06:07, Ghosh, Prasenjit wrote:
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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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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
