[CP2K-user] [CP2K:17299] Negative vibrational frequency
rajanikanta rana
rkrsinu at gmail.com
Mon Jul 11 04:55:26 UTC 2022
Hii,
While doing vibrational analysis of a molecule. i am getting negative
frequencies, initially i put max_force in GEO_OPT section 0.0005 then,
changed to 10^-8. Due to this no. of negative frequency decreases from 30
to 12. although i increased the cell parameter, again am getting negative
frequency, i have attached the input file and .mol file.
Thanks for your time!
Rajanikant
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