[CP2K-user] [CP2K:21082] Re: Printing E_DENSITY_CUBE at each SCF step

[Krack Matthias]

Dear Léon

I am afraid that printing the initial density guess as a cube file requires a code change.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntadilalufungula at uantwerpen.be>
Date: Tuesday, 28 January 2025 at 10:29
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:21081] Re: Printing E_DENSITY_CUBE at each SCF step
Dear Matthias,

I have tried your suggestion and it seems to work, but I get the feeling that the electron density for MAX_SCF=1 is not a superposition of atomic densities but already a modified electron density after one SCF cycle (visualizing it for the H2 molecule shows an asymmetric density). Is it possible to print the initial guess density for SCF_GUESS=ATOMIC? Setting MAX_SCF=0 doesn't print the electron density at all...

Kind regards,
Léon

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ede712a3-5d34-439e-b756-7bbb8ac247b1n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/ede712a3-5d34-439e-b756-7bbb8ac247b1n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB082727662F4F6C83F3FB0EAEF4EF2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250128/c6f29db2/attachment.htm>