[Pw_forum] R: electrostatic potential

[DELLACA' Valentina (CRF)]

Thnak you for your answers.
Valentina

Valentina Dellacà
Group Materials Labs
PA&CT – Materials CAE Development & Virtual Analysis 

 
Centro Ricerche Fiat S.C.p.A.
Sede legale e amministrativa: Strada Torino, 50
10043 Orbassano (TO), Italia
Tel  +39 011 9083138
Fax +39 011 9083666

www.crf.it 


-----Messaggio originale-----
Da: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] Per conto di Paolo Giannozzi
Inviato: sabato 22 marzo 2014 09:55
A: PWSCF Forum
Oggetto: Re: [Pw_forum] electrostatic potential

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.
>         Sede legale e amministrativa: Strada Torino, 50
>         10043 Orbassano (TO), Italia
>         Tel  +39 011 9083138
>         Fax +39 011 9083666
>         
>         www.crf.it
>         
>          
>         
>         
>         
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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 

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