[DFTB-Plus-User] point charges

Bhatt, Mahesh M.D.Bhatt at warwick.ac.uk
Fri May 24 16:53:53 CEST 2013

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 give me some hints.

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 1:21 PM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] point charges

On 05/24/2013 02:52 PM, Bhatt, Mahesh wrote:
> Hi,
> Could anyone tell me whether the set of point charge given in manual of DFTB+ (I put below) making an electric dipole, which imposes an external electric field is suitable for all systems ( I mean by different types of systems and their sizes)?

You are putting a lot of unscreened external charges quite close to your
system (one of the H atoms is only 1.4 A apart from one of your
charges). You should put them farther away, depending of course, what
you are planning to do.

  Best regards,


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

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