[Pw_forum] Madelung Energy

[Mahmoud Payami Shabestari]

Dear Ali,


Thank you very much. Yes, dcc is also implemented.


Bests, mahmoud

 
 

-----Original Message-----
 From: Ali KACHMAR <kachmar_ali at hotmail.fr>
 To: <pw_forum at pwscf.org>
 Date: Wed, 13 Feb 2013 18:44:30 +0000
 Subject: Re: [Pw_forum] Madelung Energy
 

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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