[Pw_forum] Composition can be replaced by a background charge?

[Stefano Baroni]

Dear Shuai. Google is your friend. Try to google  ` uniform background charged "quantum espresso” ‘
The first hit is the description of pw.x input variables: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
Look for “background” in that page and you should find the solution to your problem
Hope this helps - SB

On 16 Jun 2014, at 10:05, shuai <zhao-shuai at edu.life.kyutech.ac.jp> wrote:

> Dear QE users,
> 
> I had read a paper about the calculation of NH2CH=NH2PbI3 
> (dx.doi.org/10.1021/cm404006p | Chem. Mater. 2014, 26, 1485−1491). In 
> this paper, the researcher calculated the electronic structure using 
> SIESTA, and the HC(NH2)2 was ignored and a uniform background charge 
> density was added to neutralize the charge.
> Thus, my question is whether the ESPRESSO can calculate by replacing the 
> part of compound (e.g., CH3NH3 or CH(NH2)2) using a uniform background 
> charge? Where can I find the tutorials about this?
> 
> Thanks in advance.
> 
> Best,
> 
> Shuai
> 
> -- 
> PhD student
> Graduate School of Life Science and Systems Engineering
> Kyushu Institute of Technology, Japan
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



---
Stefano Baroni -  SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (skype)

Le monde ne sera sauvé, s'il peut l'être, que par des insoumis [André Gide]

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140618/a37fb822/attachment.html>