[CP2K-user] [CP2K:18418] Prnting forces/stres tensors

Hossein Mirhosseini mirhoseini at gmail.com
Tue Feb 7 15:13:33 UTC 2023


With the following MOTION/PRINT section, forces and stress tensors are not 
printed after every SCF. What is the criterion to print them? Is it 
possible to print forces after each SCF?

&MOTION
   &GEO_OPT
      MAX_ITER 200
      OPTIMIZER LBFGS
      TYPE MINIMIZATION
   &END GEO_OPT
   &PRINT
      &CELL ON
      &END CELL
      &FORCES ON
      &END FORCES
      &STRESS ON
      &END STRESS
      &TRAJECTORY
         FORMAT XYZ
      &END TRAJECTORY
   &END PRINT

-- 
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/fa40164f-6a92-403d-ae45-0ba9b5e6203cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230207/22d53f0e/attachment.htm>


More information about the CP2K-user mailing list