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

[Marcella Iannuzzi]

Dear Beatriz

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

Regards
Marcella

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 
> could try DIAGONAL_NUMERICAL?
>
> What are your thoughts on cell optimization with DFT+U method LOWDIN?
>
> Thank you in advance.
>
> Best regards
> Beatriz
>

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