[Pw_forum] sc effective pot in atomic code

Nicola Marzari nicola.marzari at epfl.ch
Mon Aug 21 09:22:33 CEST 2017

Dear Mahmoud,

I do not know much (well, anything) about the atomic code, so not sure 
if what you are printing is correct.

Independently from this, not only lda and pbe should indeed decay 
exponentially (as the charge density does), but also hse, since it the
exchange it has is only short-range (my guess, never looked at this).


On 21/08/2017 06:50, Mahmoud Payami Shabestari wrote:
> Dear QE users and developers,
> Kindly, I am interested in comparing the asymptotic behaviors of V_eff 
> or V_xc for different xc functionals using the "atomic" code.
> I added a few lines at the end of "new_potential.f90" file in order to 
> write grid%r(i),vnew(i,1),vnew(i,2) in a file.
> Since in a hybrid functional we have for example:
> E_xc = a*E_x(exact) + (1-a)*E_x(local) + E_c(local),
> one expects an asymptotic behavior of "-2*a/r" for the xc potential.
> However, I noticed that:
> a) for HSE and PBE inputs they generate the same potentials and ae orbitals
> b) both lda and pbe potentials decay exponentially.
> Question:
> Did I use the correct target file for writing down the xc potential? How 
> can I explain the exponential decays of those functioals (if I have 
> chosen the right target)?
> Best regards,
> Mahmoud Payami,
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project

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