[CP2K-user] [CP2K:17395] print the density_matrix only at the final step

[Krack Matthias (PSI)]

Hi

Try to add the section

&EACH
QS_SCF 0
&END EACH

in &AO_MATRICES.

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Andy <ang.dionysos.gao at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 27 July 2022 at 03:42
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17391] print the density_matrix only at the final step

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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