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

[Wei Li]

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  
*ENERGY_FORCE*.

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 
options? 
 whether the approach (DFPT & option #1) I used true to obtain the excited 
state forces?

Regards
Wei

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b0bd4fac-9d34-470a-8b35-dba2a6460705n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230515/18c9040a/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tddft.inp
Type: chemical/x-gamess-input
Size: 3072 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230515/18c9040a/attachment.inp>