[CP2K-user] [CP2K:18814] print excited state force

Wei Li liwei0099 at gmail.com
Tue May 16 01:34:11 UTC 2023

Hello CP2K users,

Recently I was looking into the excited state forces using CP2K. To do 
this, I performed the *DFPT* calculation with  *RUN_TYPE* set to  

There are two options to print forces:
1) https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html
2) https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/FORCES.html

a) When I used option #1, it does output the force, not sure if it is the 
excited state forces.
b) When I used option #2, it doesn't output any force. 
c) When I turned off the DFPT and did the ground state calculation, it 
gives the same force as a). 

So my question is:
 which option is true to print force? what's the difference between the two 
 whether the approach (DFPT & option #1) I used true to obtain the excited 
state forces?


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