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

[권경표]

Hello,

Thank you very much for your prompt response.

I wanted to inform you that I had to kill the job after the SCF iteration 
process continued for about 10 hours without progress.

Upon investigating the issue, I found that the error message you mentioned, 
"READ RESTART: WARNING: DIFFERENT # AOs 371 217," was indeed the cause of 
the problem.

It appears that this issue arose because the initial RESTART file was 
generated using PBE and with the DZVP-MOLOPT-GTH basis set instead of the 
TZV2P-GTH, leading to extremely slow SCF iteractions.

After generating the restart file using the PBE functional and the 
TZV2P-GTH basis set, the calculations proceeded at a normal speed.  

I appreciate your advice, and I wish you a wonderful day.

Thank you again!

Kyoung Pyo Kwon

2024년 8월 22일 목요일 오후 4시 42분 40초 UTC+9에 Jürg Hutter님이 작성:

> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 권경표 <
> kkp... 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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