[DFTB-Plus-User] Unexpected error
balint.aradi at bccms.uni-bremen.de
Mon Nov 16 17:13:06 CET 2009
Dear Dr. Hegoi Manzano,
> -> Code halting due to the presence of errors in dftb_in file.
> This is strange, since the input file I am using has worked perfectly for
> calculations with the dftb+ version 1.0.1. It is true, that I have moved
> to other machine, but I guess that the error is not due to the
> compilation. Is there any new thing in the Snapshot that should be changed
> in the old input file? Thanks!!
Look, if you get any warning messages in the output of DFTB+. The
default behaviour of the snapshot is to stop if any warning occurs
during parsing. Usually this occurs, if the input contains a
specification (node) which is not read by the parser, because it does
not make any sense for the system you specified or the type of
calculation you execute.
This behaviour can be suppressed by setting IgnoreUnprocessedNodes to
Yes in the ParserOptions block (not recommended in general!).
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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