[DFTB-Plus-User] Vibrational spectra

[Bálint Aradi]

Dear Andrei,

> I have segmentation fault for "modes" calculation. 
> Inputs for dftb+ and modes are attached.

 I guess, you use an ifort compiled binary. Temporary arrays are then
created on stack, and lead to segfault if they are bigger then the
allowed max. stack size (ususally 8Mb). Set your stack limit to
unlimited. In BASH you do that by

 ulimit -s unlimited

 Best regards,

   Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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