[CP2K-user] [CP2K:12906] dft_plu_U Lowdin for geo_opt

pavan kumar behara pavan... at gmail.com
Sun Feb 23 19:07:16 UTC 2020


Thank you very much for the clarification Dr. Krack.

Best regards,
Pavan.

On Saturday, February 22, 2020 at 9:57:15 AM UTC-5, Matthias Krack wrote:
>
> Hi Pavan
>
>  
>
> A geometry optimization requires correct forces and thus it is a no-go as 
> well.
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
> *Von:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> * Im Auftrag von *pavan kumar behara
> *Gesendet:* Freitag, 21. Februar 2020 21:05
> *An:* c... at googlegroups.com <javascript:>
> *Betreff:* [CP2K:12906] dft_plu_U Lowdin for geo_opt
>
>  
>
> Hello CP2K developers/users,
>
>  
>
> This might be a naive question, since the forces are not implemented for 
> Lowdin method of dft_plus_U is it still okay to use for geometry 
> optimization? I know it is a no-go for molecular dynamics. 
>
>  
>
> Best regards,
>
> Pavan.
>
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