[CP2K-user] [CP2K:17299] Negative vibrational frequency

[Krack Matthias (PSI)]

Hi Rajanikant

You should decrease EPS_DEFAULT at least to 1.0E-12 or less. Tighter settings for other parameters might also be needed.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of rajanikanta rana <rkrsinu at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Monday, 11 July 2022 at 06:55
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17299] Negative vibrational frequency

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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