[DFTB-Plus-User] relaxation of SiNW

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon Oct 14 17:55:13 CEST 2013


On 10/14/2013 11:43 AM, n.salami at srbiau.ac.ir wrote:
> 
> Dear all,
> 
> An error occurred when I'm doing a relaxation calculation for (100) SiNW. 
>  The error information, input and coordinate files are listed in the
> following, could anyone could tell me what's wrong with the calculation ?
> 
> 
> 1. error in output
> ==============================================================================
> ==
> ==   Density Functional based Tight Binding with a lot of extensions (DFTB+)
> ==
> ==                          Unofficial release (r4304)
> ==
> ==                            (ParserVersion = 3)
> ==
> ================================================================================
> 
> 
> ********************************************************************************
> ** Parsing and initializing
> ********************************************************************************
> 
> Interpreting input file 'dftb_in.hsd'
> --------------------------------------------------------------------------------
> ERROR!
> -> Incompatible repulsive spline intervals for specie pair  1- 2.

Apparently your SK-files do not fit to each other. The repulsives in
H-Si and Si-H seem to be different.

  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/



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