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

['Beatriz Bueno Mouriño' via cp2k]

Hello,

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 
works.
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 
could try DIAGONAL_NUMERICAL?

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

Thank you in advance.

Best regards
Beatriz

-- 
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/dce78b11-c99f-4069-b881-c97a18435f45n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220408/2ceeceb8/attachment-0001.htm>