Transition state search with Dimer method

13 views
Skip to first unread message

ding yue

unread,
Nov 22, 2021, 10:12:49 AM11/22/21
to cp2k
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
step1.png
ts0.out
Reply all
Reply to author
Forward
0 new messages