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

Matt Watkins mattwatkinsuk at gmail.com
Mon Jul 31 19:06:44 UTC 2023

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?

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
>       ...
> 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

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