[DFTB-Plus-User] Covergence issue

[Bálint Aradi]

Dear Georgeta,

> Can someone help me to understand why if I use exactly the same geometry
> input file, and running the same calculation several times in different
> directories, I get different values in total energy for a nanotube? This
> happens on the 5th or 6th decimal.

We could definitely help you much more in understanding things, if you
had specified some more details about your calculations...

Until proven being incorrect, my guess is, that it is the user behind
the code and not the code itself making mistakes in your cases. Our
autotest examples reuquire an accuracy of 1e-8 for most quantities
(including energies) and we did not have any issues like the one you
mention so far.

  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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