[CP2K-user] [CP2K:17391] print the density_matrix only at the final step

Andy ang.dionysos.gao at gmail.com
Wed Jul 27 01:42:32 UTC 2022

I was trying to turn on the printing of the density matrix by setting 
CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / 
/DENSITY to be TRUE. It turns out that the density matrix was printed at 
every step of the SCF iteration. However, I only want the density matrix at 
the final step of the SCF iteration. Is there a way to achieve that?

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