[CP2K-user] [CP2K:16828] Cell optimization with DFT+U

'Beatriz Bueno Mouriño' via cp2k cp2k at googlegroups.com
Fri Apr 8 14:53:50 UTC 2022


I am using CP2K 9.1 and wanted to try using DFT+U for geometry and cell 
optimization of a covalent organic framework with open shell metals. 

For geometry optimization, if I set STRESS_TENSOR to NONE (default), it 
For cell optimization, I need to specify the stress tensor and if I set it 
to ANALYTICAL, I get the error: The stress tensor is not implemented for 
the DFT+U method LOWDIN.
I tried setting it to NUMERICAL and it seems to work but I don't think it 
is recommended to use it since it will take considerably more time. Maybe I 

What are your thoughts on cell optimization with DFT+U method LOWDIN?

Thank you in advance.

Best regards

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