[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
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