Dear Davide, Thanks for your reply. So, the technique is depended on the choosing the range of the density, and we should try different values to get the rquired information.
By the way, for the isofurface, it means that only when the density is lower than the isofurface value, the contour line will be plotted. Is it correct? Thanks Jiayu ---------------------------------------------------------------------- Message: 1 Date: Thu, 17 May 2012 10:03:04 +0200 From: Davide Ceresoli <[email protected]> Subject: Re: [Pw_forum] Reduced density gradient To: jiayudai <daijiayu at nudt.edu.cn> Cc: pw_forum at pwscf.org Message-ID: <4FB4B0B8.9020906 at istm.cnr.it> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Dear Jiayu Dai, I haven't included any example of RDG but I successfully reproduced all pictures of the JCTC. It works like plot_num=0 (charge density) and you can produce an XSF file. Then open it with XCrysden and set the isovalue as suggested in the JCTC paper and in the documentation. You should see a 'lenticular shape surface' for each non-bonded interaction. Davide On 05/17/2012 09:23 AM, jiayudai wrote: > Dear users, > > It's so pleased that the new version of QE code is released, and thanks a lot. > > In the new version, i found that the "Reduced density gradient" (J. Chem. > Theory > Comput. 7, 625 (2011)) can be postprocessed using plot_num=9. So, is there any > example on this new implemention? > > Thanks a lot. > > Jiayu Dai > > > > ---------------- > ------------------------------------------- > Jiayu Dai > Department of PhysicsNational University of Defense Technology, > Changsha, 410073, P R China > ----------------------------------------- -- +--------------------------------------------------------------+ Davide Ceresoli CNR Institute of Molecular Science and Technology (CNR-ISTM) c/o University of Milan, via Golgi 19, 20133 Milan, Italy Email: davide.ceresoli at istm.cnr.it Phone: +39-02-50314276, +39-347-1001570 (mobile) Skype: dceresoli +--------------------------------------------------------------+ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120519/a9ab19be/attachment.htm
