[DFTB-Plus-User] How to determine the Error?

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Nov 7 07:39:40 CET 2012


On 11/07/2012 07:20 AM, Zhenyue Chang wrote:
> Hello, I'm new to DFTB+ and I'm trying to test my code (the system is a
> single layer of Graphene with 60 A of vacuum space) , however it stopped
> due to ERROR in the code as following.
> 
> WARNING!
> -> The following 2 node(s) had been ignored by the parser:
> (1)
> Path: dftb_in/Driver/ConjugateGradient/FixLengths
> Line: 23-23 (File: dftb_in.hsd)
> (2)
> Path: dftb_in/Hamiltonian/DFTB/MaxiSCCIterations
> Line: 27-27 (File: dftb_in.hsd)
> 
> *ERROR!*
> *-> Code halting due to the presence of errors in dftb_in file.*
> 
> My question is, what I can do to determine where I made mistake since
> there is no information about which line has the error? 

  The error comes from the Warnings above (somewhat confusing, I agree).
Per default, DFTB+ stops if it finds unparsed nodes, like
MaxiSCCIterations in line 27 (which is misspelled). Remove the
unnecessary nodes (or spell them correctly) and the code shoud run fine.

  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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