[CP2K-user] [CP2K:18581] Cell opt SCF converged slow for both DA and OT, and OT method never got opt converged

Jessie wang wangchuyan123 at gmail.com
Fri Mar 24 11:54:35 UTC 2023

Dear All,

I utilized cp2k for DFT+U cell optimization of CeO2, expecting faster 
processing. However, after testing various parameters for cell 
optimization, I observed slow SCF convergence, which resulted in a 
time-consuming cell optimization process of nearly 3 hours.

The reference cell parameters were 5.47 x 5.47 x 5.47. The DA-calculated 
cell parameters were 5.484, which is acceptable, but it took nearly 3 hours 
to finished the cell optimization run. However, OT required over 3 hours to 
complete one ionic step, and never got any information for force.

I have attached my input and output files containing the results for both 
DA and OT.

I would greatly appreciate any suggestions to address this issue.

Thank you !


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