[QE-users] What makes the "local ionic potential V_bare" local?

[Miguel Rivera]

Dear QE community,


Apologies for bringing up a recurring theme and with such an elementary question. I can see from the archive that there is plenty of talk about the V_bare potential but none which answered my question, at least to my understanding.


I am interested in generating the electrostatic potential generated from a Quantum Espresso calculation using pp.x

Referring to the input description:

https://www.quantum-espresso.org/Doc/INPUT_PP.html

I am tempted to simply use "plot_num = 11", i.e.

>>11 = the V_bare + V_H potential



My reservation is that V_H is defined as


>>local ionic potential V_bare


The word "local" makes me concerned that this is a simple sum q/R of the pseudonuclei in the unit cell; in fact I would like the overall crystal potential calculated e.g. with an Ewald sum.


  1.  What does the word 'local' mean here?
  2.  Will "plot_num = 11" actually give me the crystal electrostatic potential, including the Hartree potential via FFT and ionic potential via Ewald sum?

Kind regards,

Miguel Rivera


PhD candidate

School of Biological and Chemical Sciences

Queen Mary University of London

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