[Pw_forum] electrostatic potential

[Paolo Giannozzi]

On Fri, 2014-03-21 at 22:19 +0530, Sridhar Sadasivam wrote:

> I think V_bare means the potential due to the nuclei

more exacty: the local part of the pseudopotential, 
without the nonlocal part

> and V_hartree is the potential due to electrons

the electrostatic potential of the charge density,
as usually defined

> The units of the potential are in Ry.

"potentials" are actually multiplied by e, so they are
"potential energies"

Paolo

> Sridhar
> Purdue University
> 
> 
> On Fri, Mar 21, 2014 at 10:00 PM, DELLACA' Valentina (CRF)
> <valentina.dellaca at crf.it> wrote:
>         Dear all,
>         
>         In my understanding, to plot the electrostatic potential of a
>         crystal one needs to perform a post processing run with pp.x,
>         with plot_num=11. I was wondering the exact meaning of the
>          V_bare  and  V_H potential, and in which units the results
>         come out.
>         
>         Thanks a lot!
>         
>         Valentina
>         
>          
>         
>         Valentina Dellacà
>         Group Materials Labs
>         PA&CT – Materials CAE Development & Virtual Analysis 
>         
>         
>          
>         Centro Ricerche Fiat S.C.p.A.
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222