Sorry, I meant to say 'bc2'! Not 'bc1'.
On 10/04/2022 11:20, Lucian D. Filip wrote:
Hello all,
I am trying to understand the ESM example in the QE github repo. It
says in the description that the example is divided in three parts but
it doesn't mention it the parts depend on oneanother. Is this the
case? I.e. if you don't do the first part of the example then the rest
cannot be done?
Another point of confusion if the FCP part of the calculation. Is this
a 'relax' type of calculation or can it be performed on a regular
'scf' run?
Also this requirement of a slab to be centered in z=0. It would have
been very informative if the example didn't use a 1 atom thin layer of
Al for the slab. What is the vacuum region requirement for such a
calculation?
I am trying to study a large 1x1xN structure consisting of
SrRuO3/PbTiO3/SrTiO3/PbTiO3/SrRuO3 layers of different thicknesses. I
would like to consider the 'bc1' case where the structure is
surrounded by semi infinite metal electrodes. Do I still need a vaccum
region for this case? Or I just construct a 1x1xN supercell centered
around z=0 and se the esm_w parameter to 0.
Since my structure involves PbTiO3 which is a ferroelectric with a
large bulk polarization, can I use FCP to obtain a correct Hartree
potential for this case?
A simple 'scf' calculation on this 1x1xN structure surrounded by
vacuum regions, does not converge even after hundreds of steps and no
combination of cutoff, k points, mixing beta etc solves this problem.
I suspect the problem lies with the effect of polarization and a
possible solution would be ESM method (although I expect will take
quite a long time).
Regards,
Lucian
P.S.: since the structure is quite large I am not including here an
input file but I can provide it upon request.
---
*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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--
*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
