[DFTB-Plus-User] Ionic relaxation

Bhatt, Mahesh M.D.Bhatt at warwick.ac.uk
Thu Apr 25 12:34:03 CEST 2013

Dear Dr. Blint Aradi,

I got the fluctuations in interface dipole for 1D-linear stacks of DCV6TBu4-C60 and ZnPC-C60 complexes; but I got no fluctuations in case of 1D-linear stacks of Pentacene-C60 complex. I think there may be some problem for S and Zn in DFTB+, as I have also tested for MaxAngular Momentum of S to d and Zn to d. I don't know my problems  and Summayya's problems are similar or not.

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: Thursday, April 25, 2013 10:15 AM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] Ionic relaxation

On 04/25/2013 10:00 AM, kousersummayya at jncasr.ac.in wrote:
> Dear Balint Aradi,
> I have changed the MaxAngular Momentum of S to d and repeated the calculation, but still my structure is very distorted and does not match with the relax structure I got using Quantum espresso.

I can't see anything else basically wrong in your input. Probably, the
parametrisation does not work for such systems as well as expected. I am
not aware of any calculations of that sort so far. Zn-S interaction was
tested on ZnS bulk, as far as I remember.

  Best regards,


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

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