[CP2K-user] [CP2K:20597] Initial SCF Convergence extreamly slow in QMMM Calculations

[Jürg Hutter]

Hi

your output file doesn't show any SCF iterations at all. I assume your QM system
takes too long for you to start the SCF iterations, so you killed the job?

It seems that you don't have a proper restart file
READ RESTART : WARNING : DIFFERENT # AOs          371         217
This would be the first thing to fix.

Next, you are using MOLOPT basis sets with a hybrid functional. I would advice to
use the ADMM method in this case.

A good starting point (e.g. to get a good restart file) is to start with a simple GGA functional
and test if all the settings are working. After that you can restart with the hybrid functional.

regards
JH


________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of 권경표 <kkp2514 at gmail.com>
Sent: Thursday, August 22, 2024 7:31 AM
To: cp2k
Subject: [CP2K:20596] Initial SCF Convergence extreamly slow in QMMM Calculations

Hello,

I am currently running QMMM calculations with EGFP, but I'm facing a problem where the initial SCF convergence is taking an extremely long time.

 I've attached my input (inp) and log files for reference.

Could you please help me identify what might be causing this issue?

Thank you for your assistance.

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