[DFTB-Plus-User] problem in calculating DOS

[Bálint Aradi]

On 01/09/2013 05:31 PM, Bhatt, Mahesh wrote:
> Hello,
> 
> I got the following error message for large donor-acceptor (pentacene-C60) heterojunctions (total 1224 atoms); however, there was no such problem with dimer:
> 
> ===============================================================================
> ==
> ==   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'
> --------------------------------------------------------------------------------
> WARNING!
> -> Fractional coordinates with absolute value greater than one.
> Path: dftb_in/Geometry/GenFormat
> Line: 1-1232 (File: dftb_in.hsd)


Your geometry seems to be weird. Are you sure, you want to use
*fractional* coordinates (indicated by the "F" in the first line of the
gen format)? It seems more, as if your coordinates would be in Angstrom.
In that case, you would have to use "S" instead.

  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/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 261 bytes
Desc: OpenPGP digital signature
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20130111/a8665c9c/attachment.pgp>