[Pw_forum] Background correction for charged calculations

Marton vormar at gmail.com
Thu Jul 20 14:09:39 CEST 2017

Hi Manoar,

According to this thread, it looks like ESM (still?) cannot work with the
DFTI option:

Do you know if the code was compiled with -D__DFTI? If yes, you can try to
use other FFT libraries as Paolo suggested.

Regarding the question on how to compute IP/EA for a 2D material by
explicitly charging the system. This is a tough one and I'm not sure you
can get away with using ESM. ESM would help you minimize electrostatic
interaction between images perpendicular to the layer. Also, if the excess
charge is delocalized I suspect you would get values similar to what
HOMO/LUMO would give you (at least this is the case for many bulk
materials); if it is localized then you would probably need to dig into the
literature to check the state of the art charge correction schemes to take
care of the remaining (in-plane) electrostatic interaction. You can
probably start here: https://journals.aps.org/prl/abstract/10.1103/
PhysRevLett.110.095505 or here: https://journals.aps.
org/prx/abstract/10.1103/PhysRevX.4.031044 -- I apologize to anyone whose
contributions I missed.

Another option to compute IP/EA is just to look at the electronic structure
without explicitly charging the system possibly together with advanced
functionals (e.g. hybrids, self-interaction corrected, etc.) or many-body
perturbation theory (e.g. GW).

Anyway, this is still a very hot field, so it could very well be what I
wrote above does not really hold, but I hope at least it gives you a good
starting point to better understand how to deal with this kind of problem.

Marton Voros

Aneesur Rahman Fellow
Materials Science Division
Argonne National Laboratory

On Thu, Jul 20, 2017 at 6:42 AM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On 20 July 2017 at 13:10, Manoar Hossain <manoarphy at niser.ac.in> wrote:
>> Even for above case I'm getting an error which is
>> *Error in routine  esm_cft_1z_init (1):*
>> *      no scalar fft driver specified*
>> Hello,
> this error can only rise when you (or whoever compiled the code) messed
> with the FFT definiton and linking, it has nothing to do with the assume
> isolated keywords. Please review your configuration and compiling of the
> code.
> kind regards
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/421 Boîte courrier 115, 4 place Jussieu 75252 Paris CX 05
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170720/bbf90e4a/attachment.html>

More information about the users mailing list