cp2k vibration calculation

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LEI CHEN

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Sep 21, 2022, 2:07:06 PMSep 21
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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
CoN4-OH-f.inp

Krack Matthias (PSI)

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Sep 22, 2022, 7:47:11 AMSep 22
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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

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