[CP2K-user] [CP2K:20997] CPASSERT issue

[Jürg Hutter]

Hi

it will work if you delete the &MGRID section in   &PROPERTIES/&TDDFPT.

Apparently, changing the values of MGRID within TDDFPT has never been considered.
We will have to fix the task_list generation for this case or check for compatibility.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Miguel RP <miguelrpov42 at gmail.com>
Sent: Monday, December 23, 2024 7:46 PM
To: cp2k
Subject: [CP2K:20996] CPASSERT issue

I am reposting my issue with the CP2K CPASSERT error that occurs when running all-electron TD-DFT calculations on TiO2 systems (it seems my previous message went unnoticed). Despite modifying several parameters as recommended, the error persists. I’ve attached my input and log files for reference.

I’d greatly appreciate any guidance or suggestions. I’m running out of ideas to address this issue. Thank you in advance for your help!

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