[CP2K-user] [CP2K:19161] Re: Visuallizing Spin Density of the Constrained DFT Calculation

[Matt Watkins]

Hi,
you should get two cube files - a total density cube and a spin density 
cube. Can we just check that you are trying to visualise the spin density 
cube file?
Matt

On Monday, 31 July 2023 at 16:22:02 UTC+1 tim huang wrote:

> Dear colleagues,
>
> I am studying the charge transfer process between a organic doner and Cr 
> complex. I tried to perform a single point calculation with CDFT, and aim 
> to see the spin density distribution on both molecule on cp2k 8.2. I have 
> enabled the the section
> &DFT
>   &QS
>     ...
>     &CDFT
>     ...
>     &END CDFT
>   &END QS
>
>   &PRINT
>     &E_DENSITY_CUBE
>       ...
>     &END E_DENSITY_CUBE
>   &END PRINT
>
> &END DFT 
>
> The calculation terminated normally, and the constraint was perfectly 
> carried out judging from the partial charge on the atoms. However, the 
> generated cube file seems to correspond to the density without constraints. 
> I wonder whether cp2k is producing the spin density with the constraints or 
> not. If yes, what is the correct way to get the CDFT spin density?
>
>
> Best regards,
> Tianbai
>

-- 
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/24e8baee-db17-4318-aa96-7fd03b3ea51cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230731/3550123a/attachment-0001.htm>