[DFTB-Plus-User] point charges

Bhatt, Mahesh M.D.Bhatt at warwick.ac.uk
Fri May 24 18:25:26 CEST 2013

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.

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,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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