[DFTB-Plus-User] Bug in modes or hsdparser.F90 when calculaiting vibrations of larger systems (i.e. 111 atoms).

Bálint Aradi aradi at uni-bremen.de
Thu Nov 16 10:21:51 CET 2017

Dear Igor,

> I tested the modes program with a simple O2 molecule and it works
> flawlessly.

That's a problem with to big records when writing out modes_pin.hsd
file. If you download the current development version from the git


and use modes from there, you can set the options

WriteHSDInput = No
WriteXMLINput = No

in the input file, which would prevent the writing and therefore the
record length problem.

  Best regards,


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

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