[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> /
AO_MATRICES
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.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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