[Pw_forum] Madelung Energy

[Ali KACHMAR]

Hi,

a recent one.


http://prb.aps.org/abstract/PRB/v77/i11/e115139


Ali

Date: Wed, 13 Feb 2013 21:44:40 +0330
From: mpayami at aeoi.org.ir
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Madelung Energy



Dear Yavar,


Please take a look at the article by Lento et al, J. Phys. Condens. Matter 
14, 2637 (2002), and go into the Makov-Payne.f90 routine inside the PW 
folder and examine it.
Ciao,
M. P.
 

--------------------------------

Mahmoud Payami
AEOI,  Tehran-Iran

Email: mpayami at aeoi.org.ir
Phone: +98 (0) 21 82064393
Fax:     +98 (0) 21 88221105

---------------------------------------------


 
 -----Original Message-----

From: "Yavar Taghipour Azar" <ytaghipour at aeoi.org.ir>

To: "Pw_forum at pwscf.org" <Pw_forum at pwscf.org>

Date: Tue, 12 Feb 2013 20:23:07 +0330

Subject: [Pw_forum] Madelung Energy






 

Dear QE users
 
I would like to obtain the Madelung energy of an ion embeded in a  
uniformly compensating charged unit cell.
 
How can I read it from the output of a pw.x run?

 
Thanks in advance.
 
Yavar Taghipour Azar
 
PhD students, Physics Group, AEOI



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