[CP2K-user] [CP2K:19694] Vibrational analysis of excited state

[Leili Rassouli]

Dear all, 
I'm currently facing an issue with negative frequencies in vibrational 
analysis. 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 wavefunction yields a significant number of 
negative frequencies.

Enclosed is my input file for 221 supercells of Fe2O3 with 120 atoms. Your 
insights and recommendations on this matter would be greatly valued.

I've explored various parameters, including:

Adjusting the CUTOFF value of TDDFPT from 300 to 600 and 700
Refining the optimized geometry
Increasing the TDDFT convergence from 1.0e-5 to 1.0e-6 and 1.0e-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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