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

[Jessie wang]

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 !


Best,
Jessie


-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/fd5fc8a2-12f2-44cc-b013-e6604765d40bn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230324/d64fbf02/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.inp
Type: chemical/x-gamess-input
Size: 3853 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230324/d64fbf02/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.out
Type: application/octet-stream
Size: 324622 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230324/d64fbf02/attachment-0001.obj>