[Pw_forum] Reduced density gradient

jiayudai daijiayu at nudt.edu.cn
Fri May 18 19:28:18 CEST 2012

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?




Message: 1
Date: Thu, 17 May 2012 10:03:04 +0200
From: Davide Ceresoli <davide.ceresoli at istm.cnr.it>
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.


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

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