[DFTB-Plus-User] Bader Charge Analysis

[Ozan Dernek]

Hi, 

First of all, I would like to plot the difference in charge densities, but I can only see positive values . As you explained in the website, I first create a CPK rep, then make two isosurfaces, which only have positive isovalues. Is it because the code I am using to make the bader charge analysis, or should I do something via VMD ?

Thank you for your attention, 
Regards, 
Ozan Dernek
22 Ağu 2015 tarihinde 07:54 saatinde, Sharma SRK Chaitanya Yamijala <sharmajncasr at gmail.com> şunları yazdı:

> 
> On Sat, Aug 22, 2015 at 4:47 AM, Ozan Dernek <ozandernek at gmail.com> wrote:
> file from the structures that I am working on , the minimum isovalue is always bigger than zero.
> 
> Dear Ozan,
> 
> As you understood, if you want to plot charge density then it will be (should be) with all positive values. If you are plotting MOs or spin-densities or "difference in charge densities" etc. then you will be able to see a negative value in cube file. So, if you just would like to see the charge density on an atom, I guess, you should get all positive values. 
> 
> Also, though I am not sure, something like taking the difference between "full system's charge-density" and the "sum of charge-densities of all atoms (except for the one where you would like to see the charge)" may give you some hints about charge transfer from/to the atom of your interest (if this is what you are looking for!).
> 
> HTH,
> Sharma.
> 
> P.S.: If you are dealing with systems with high charge fluctuations and if you haven't done the calculations with DFTB3, then my suggestion would be to stick to DFTB3 than SCC-DFTB. I guess you might have already started with DFTB3.
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> ********************************************************
> Chaitanya Sharma,
> Prof. Pati's group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150825/f0681c4e/attachment.html>