[CP2K-user] [CP2K:18301] TDDFPT calculation occurs an error by using HSE06+OT. Derivatives bigger than 1 do not work correctly.

gswylq gswylq gswylq at gmail.com
Tue Jan 10 07:15:46 UTC 2023


Dear everyone, I am calculating the TDDFPT using HSE06+OT. But an error 
occurs (derivatives bigger than 1 do not work 
correctly. xc/xc_xwpbe.F:203).  The input and output files are given as a  
attachment.

I hope you give some help about the error. 

Thank you very much.
We look forward to your reply.

Gswylq Li



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