[CP2K-user] [CP2K:16870] Re: Cell optimization with DFT+U

'Beatriz Bueno Mouriño' via cp2k cp2k at googlegroups.com
Wed Apr 20 15:15:24 UTC 2022

Dear Marcella

Thank you for the suggestion, I tried and it works.
Previously we were only using LOWDIN (I have been told that MULLIKEN wasn't 
implemented on the previous versions of CP2K). Good news that MULLIKEN can 
now be used since it's cheaper.

Best regards

On Sunday, 10 April 2022 at 15:54:56 UTC+2 Marcella Iannuzzi wrote:

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

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