[DFTB-Plus-User] point charges

[Bhatt, Mahesh]

Hi Dr. Balint,

I have modified the coordinates and charge of two point charges according to your suggestion, but still I am getting SCC unconvergence.

The modified point charges are:

ElectricField = {
PointCharges = {
CoordsAndCharges = {
3.3   -1.2   0.9   9.2
5.2   -3.4   5.6   -3.3
}
}
}

Now, the point charges look like far from H atom. Please let me know the cause for still SCC unconvergence.

Sincerely
Mahesh
________________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] on behalf of Bálint Aradi [balint.aradi at bccms.uni-bremen.de]
Sent: Friday, May 24, 2013 3:48 PM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] point charges

On 05/24/2013 04:53 PM, Bhatt, Mahesh wrote:
> Dear Dr. Balint,
>
> Thank you for your response. I would like to calculate the PDOS of three layers of pentacene by varying these point charges. I am using this system first time, so please could you suggest me the x, y, and z coordinates of the two point charges suitable for my system of 216 atoms. How can we put these coordinates? The distance 1.4 A of one of the H atoms is total distance or any of x or y or z-distance.

Please take any molecular visualizer tool, add the charges with their
x/y/z coordinates to your geometry as a separate type of atoms (e.g.
Xe), and visualize them. That way you can definitely investigate it more
in detail...

  Best regards,

  Bálint

--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/