[CP2K-user] [CP2K:16657] Ignored Convergence Criteria For UKS Triplet Calculation

Josh W jwheels91 at gmail.com
Wed Mar 2 21:33:06 UTC 2022

Hi all,

I'm trying to run a single point calculation of a triplet organometallic 
complex. Under my DFT section I use the following keywords:

                UKS TRUE
                MULTIPLICITY 3

Although I have set EPS_DEFAULT to 1E-7, the change in energy during my SCF 
cycle goes down to about 1E-14 but the calculation continues regardless. If 
I change my multiplicity to 1, then the calculation has no problems (except 
that now I have a singlet). Normaly I would just take the energy from the 
last SCF cycle, but I plan on performing geometry optimizations in the 
future and would like to have CP2K to move onto the next step once the 
iteration has reached convergence.

I have attatched my input and output, I'm using ver 7.1.

On another note, I came across this in the manual:


   - *Coupling between two force_eval: E=(E1+E2 - 

   - Section path: CP2K_INPUT 
   <https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT.html> / FORCE_EVAL 
   <https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 

Is there a reference for the above equation? Is H12 defined anywhere?


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