Dear Davide,<br />
<br />
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.<br />
<br />
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?<br />
<br />
Thanks<br />
<br />
Jiayu<br />
<br />
<br />
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<br />
Message: 1<br />
Date: Thu, 17 May 2012 10:03:04 +0200<br />
From: Davide Ceresoli <davide.ceresoli@istm.cnr.it><br />
Subject: Re: [Pw_forum] Reduced density gradient<br />
To: jiayudai <daijiayu@nudt.edu.cn><br />
Cc: pw_forum@pwscf.org<br />
Message-ID: <4FB4B0B8.9020906@istm.cnr.it><br />
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br />
<br />
Dear Jiayu Dai,<br />
I haven't included any example of RDG but I successfully<br />
reproduced all pictures of the JCTC. It works like plot_num=0<br />
(charge density) and you can produce an XSF file. Then open it<br />
with XCrysden and set the isovalue as suggested in the JCTC<br />
paper and in the documentation. You should see a 'lenticular<br />
shape surface' for each non-bonded interaction.<br />
<br />
Davide<br />
<br />
<br />
On 05/17/2012 09:23 AM, jiayudai wrote:<br />
> Dear users,<br />
><br />
> It's so pleased that the new version of QE code is released, and thanks a lot.<br />
><br />
> In the new version, i found that the "Reduced density gradient" (J. Chem. Theory<br />
> Comput. 7, 625 (2011)) can be postprocessed using plot_num=9. So, is there any<br />
> example on this new implemention?<br />
><br />
> Thanks a lot.<br />
><br />
> Jiayu Dai<br />
><br />
><br />
><br />
> ----------------<br />
> -------------------------------------------<br />
> Jiayu Dai<br />
> Department of PhysicsNational University of Defense Technology,<br />
> Changsha, 410073, P R China<br />
> -----------------------------------------<br />
<br />
--<br />
+--------------------------------------------------------------+<br />
Davide Ceresoli<br />
CNR Institute of Molecular Science and Technology (CNR-ISTM)<br />
c/o University of Milan, via Golgi 19, 20133 Milan, Italy<br />
Email: davide.ceresoli@istm.cnr.it<br />
Phone: +39-02-50314276, +39-347-1001570 (mobile)<br />
Skype: dceresoli<br />
+--------------------------------------------------------------+<br />
<br />
<br />