[CP2K-user] [CP2K:20278] Write the initial guess of the KS matrix to file

[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

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Paolo Pegolo <paolo5194 at 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

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

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