[DFTB-Plus-User] Code modes and overflow error

[Bálint Aradi]

Dear Sang-Yeon

> I'm trying to compute the vibrational frequencies of my 500-atom
> molecule composed of H, C, N and O.
> 
> I had completed geometry relaxation and prepared a `hessian.out` file.
> 
> But when I try to run `modes`, I always get the following error:

This is a known problem with modes as it dumps the Hessian into
modes_pin.hsd causing I/O-buffer overflow. A workaround (not writing
modes_pin.hsd) has been implemented in the master branch on github, so
you can download the fixed version from there. Alternatively, we have an
official 18.1 release within a few days, then you could download a
statically compiled binary direct from dftbplus.org.

  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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