[CP2K-user] [CP2K:17734] cp2k vibration calculation

[Krack Matthias (PSI)]

Hi Lei

Moments are not implemented for k-point calculations. You should find a corresponding WARNING printed in your cp2k output file just above the ABORT message.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of LEI CHEN <bty038 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 21 September 2022 at 20:07
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17730] cp2k vibration calculation

Hi cp2k developer,

I'm trying to do vibration analysis to get gibbs energy. however, the calculation report 'Trying to access result ([DIPOLE]) which was never stored'. I check the conversation before and found that the previous situation can't solve it. my input file is attached. Is there any other parameter I missed? thanks for your help and appreciate for any advise.

Sincerely,

Lei Chen
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