[DFTB-Plus-User] How to add point charges

Bhatt, Mahesh M.D.Bhatt at warwick.ac.uk
Wed Feb 27 15:08:52 CET 2013

I found my mistake. Thank you for your kind support.

Sincere Regards
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: Wednesday, February 27, 2013 12:48 PM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] How to add point charges

On 02/27/2013 11:42 AM, Bhatt, Mahesh wrote:
> Hi Dr. Blint,
> I got it, but I got noe new error:
>  Density Functional based Tight Binding with a lot of extensions (DFTB+)
> ==
> ==                              Release: 1.2 (p1)
> ==
> ==                            (ParserVersion = 4)
> ==
> ================================================================================
> ********************************************************************************
> ** Parsing and initializing
> ********************************************************************************
> Interpreting input file 'dftb_in.hsd'
> --------------------------------------------------------------------------------
> Reading SK-files:
>   C-C.skf
>   C-H.skf
>   H-C.skf
>   H-H.skf
> Done.
> -> Invalid real value
> Path: dftb_in/Hamiltonian/DFTB/ElectricField/PointCharges/CoordsAndCharges
> Line: 893-1254 (File: dftb_in.hsd)
> Please let me know what type of error this and how can I eliminate it to make calculations.

As the error says, in the block for CoordsAndCharges, there is a word,
which can not be interpreted as a real number. I don't know which one it
is, but you can find it, by removing the second half of the charges and
see, whether the error still occurs. If not, it was in the 2nd half, if
yes, it was in the first half. Then, you can keep that part, which
contains the error, and divide it into half again (searching for errors
by bisection).

  Best regards,


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

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