[CP2K-user] [CP2K:19691] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?

[Leili Rassouli]

Dear Mikhail and Eric,
I'm currently facing an issue with negative frequencies. While using the 
ground state wavefunction in the ground state geometry, frequencies are 
positive and within the expected range. However, switching to the first 
excited wf yields a significant number of negative frequencies.
I've explored various parameters, including:
Adjusting the CUTOFF value of TDDFPT to 700
Refining the optimized geometry
Increasing the TDDFT convergence to1.0e-7
Despite these efforts, a notable proportion of frequencies persist as 
negative values. 
I express my gratitude in advance for your time and assistance.
Best regards,
Lili

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