[CP2K-user] [CP2K:16284] Transition state search with Dimer method

[ding yue]

Hi all,
 I used transition state search with dimer method and get several files 
after program aborted normally, including ts0.out, ts0-pos-1.xyz, and etc. 
Now i am confused about what the "Total Energy = 0.0056990086" term comes 
form in the following picture? As far as i know,  two procedures will be 
proceed by dimer method are rotation and translation process, respectively. 
So i guess the "ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 
-1593.699241516124857"  should be corrsponding to the Total energy after 
the fist time dimer method search. But this energy minus the initial SCF 
energy (line 229, ts0.out)  can not be consistented with the "Real energy 
change = 0.0046608384", therefore, how to plot the total energy change 
during the transition state search with dimer method. 
I have attached the relevent file.

Regards, 
Ding
[image: step1.png]

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