[DFTB-Plus-User] MODES (normal modes tool): probable bug for big enough system

Ol Ga o.gaeurisco at gmail.com
Fri Dec 14 20:16:16 CET 2012


Dear DFTB+ Users and Developers,


Once more question related to MODES (normal modes tool).
I tried to calculate vibrational frequencies with this tool. However,
the program (both precompiled binaries or compiled by
composer_xe_2011_sp1.7.256)  aborted every time when I tried to carry
out calculations with 800 and more atomic systems. For small systems -
no problem, but for systems of my current interest I observed only
"segmenation fault" message.

I would kindly ask you to suggest me how to overcome such a problem.


Thank you in advance.


Sincerely,
Oleg B. Gadzhiev, PhD



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