[CP2K-user] [CP2K:16829] Re: Cell optimization with DFT+U

Marcella Iannuzzi marci.akira at gmail.com
Sun Apr 10 13:54:56 UTC 2022

Dear Beatriz

Did you try with the method the DFT+U  MULLIKEN?


On Friday, April 8, 2022 at 4:53:50 PM UTC+2 beatriz.bu... at epfl.ch wrote:

> 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 
> 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/d7a7768e-c661-4cd4-8665-bdb431184340n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220410/5ca3b717/attachment-0001.htm>

More information about the CP2K-user mailing list