Write the initial guess of the KS matrix to file

[Paolo Pegolo]

Dear CP2K community,

I'd like to print to file the initial guess for the KS matrix, i.e.,  the initial one, before any SCF iteration is performed. I tried different keyword combinations in the FORCE_EVAL/DFT/PRINT/KS_CSR_WRITE section but nothing gets printed if I set MAX_SCF to 0.

Is there a way of writing the initial guess to file?

Thank you.

Best,

Paolo

[Jürg Hutter]

Hi

CP2K is using density initial guesses (or orbitals). The first
KS matrix calculated with the initial density can be printed
in the first SCF step.

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Paolo Pegolo <paol...@gmail.com>
Sent: Thursday, June 6, 2024 12:53 PM
To: cp2k
Subject: [CP2K:20277] Write the initial guess of the KS matrix to file

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[Paolo]

Thanks for your answer.

So the KS matrix printed setting MAX_SCF=1 is the computed from the guessed density.

Best,

Paolo