<div>Thanks for your answer.</div><div><br /></div><div>So the KS matrix printed setting MAX_SCF=1 is the computed from the guessed density.</div><div><br /></div><div>Best,</div><div>Paolo <br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 6 giugno 2024 alle 13:38:56 UTC+2 Jürg Hutter ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>CP2K is using density initial guesses (or orbitals). The first
<br>KS matrix calculated with the initial density can be printed
<br>in the first SCF step.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Paolo Pegolo <<a href data-email-masked rel="nofollow">paol...@gmail.com</a>>
<br>Sent: Thursday, June 6, 2024 12:53 PM
<br>To: cp2k
<br>Subject: [CP2K:20277] Write the initial guess of the KS matrix to file
<br>
<br>Dear CP2K community,
<br>
<br>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.
<br>
<br>Is there a way of writing the initial guess to file?
<br>
<br>Thank you.
<br>
<br>Best,
<br>Paolo
<br>
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<br></blockquote></div>

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