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 sauv?, s'il peut l'?tre, que par des insoumis [Andr? Gide] -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140618/a37fb822/attachment.html
