[CP2K-user] [CP2K:19160] Visuallizing Spin Density of the Constrained DFT Calculation

tim huang timcypresswongchy at gmail.com
Mon Jul 31 15:22:02 UTC 2023

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



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,

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