[CP2K-user] [CP2K:20280] Write the initial guess of the KS matrix to file

[Paolo]

Thanks for your answer.

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

Best,
Paolo 

Il giorno giovedì 6 giugno 2024 alle 13:38:56 UTC+2 Jürg Hutter ha scritto:

> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Paolo 
> Pegolo <paol... 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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