Dear Minoru,
Thank you very much for this clarification! I finally understand it now!
I have now tested my example and saw that there is no difference between
a 10 angstrom vacuum region and a 20 vacuum region on either side of my
slab. This is good news for me for my future calculations!
Best regards,
Lucian
On 15-Jul-24 4:59 AM, Minoru Otani wrote:
Dear Lucian,
By using esm_bc=bc1, you can obtain the desired results. In this case, dipole
correction is not necessary.
If you are calculating a system with no net dipole, the electrostatic potential
on both sides will be flat and at the same level. On the other hand, if the
system has a net dipole, the electrostatic potential on both sides will be
flat, but the height of these flat regions will differ. This difference in
height is related to the total dipole moment of the system.
The former can be correctly calculated even with conventional periodic boundary
conditions, while the latter can be naturally calculated using ESM (esm_bc=bc1).
Best regards,
Minoru
-------------------------------------------------------------------------------------------------------
Minoru Otani, Ph.D., Professor
Center for Computational Sciences and Faculty of Pure and Applied Sciences,
University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
E-mail: ot...@ccs.tsukuba.ac.jp
Web: https://www2.ccs.tsukuba.ac.jp/public/otani/
--------------------------------------------------------------------------------------------------------
On Jul 12, 2024, at 18:47, Lucian D. Filip <lucian.fi...@infim.ro> wrote:
Hello all,
Is it possible to use the " assume_isolated='esm' ", with the " esm_bc='bc2' "
flag for a slab geometry and perform the dipole correction? I have tried with 'esm_field=0' but it
doesn't seem to enforce the 0 field in vacuum. Rather it just performs a regular scf calculation
with no applied field.
I know about the '2D' option but that adds other complications because if I
increase the slab thickness, the vacuum region becomes really big in order to
ensure that the Coulombian cutoff is not too close to the slab to influence the
slab.
Is there a way to enforce a zero field in the vacuum region with ESM?
Regards,
Lucian
--
Dr. Lucian Dragos Filip
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: lucian.fi...@infim.ro
Website: https://lucianfilip.wordpress.com/
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_______________________________________________
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
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--
Dr. Lucian Dragos Filip
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: lucian.fi...@infim.ro
Website: https://lucianfilip.wordpress.com/
_______________________________________________
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
