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Posted: **Thu Jun 13, 2013 5:21 am**

In which file do I find the results of the calculations?

Just for reference, I would like to find the vibrational frequency of a specific atom. I set

Code: Select all

IBRION=5
NFREE=2

In the POSCAR, I turned on Selective dynamics and only allowed the specific atom to move.

Posted: **Thu Jun 13, 2013 1:42 pm**

Ah, ignore this. It's at the end of the OUTCAR file. I hadn't set NSW previously.

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Vibrational Frequency - location of calculation results

Vibrational Frequency - location of calculation results

Vibrational Frequency - location of calculation results