Re: Quickstep algorithm initialization and crashing.

[Frederick Stein]

Dear John,

Please provide the actual error message (from bash or the job scheduler) and the CP2K output file.

Best,

Frederick

John Smith schrieb am Dienstag, 6. Mai 2025 um 13:52:59 UTC+2:

Hello everyone,

I'm currently running some simulations on transition metal oxides and would like to perform spin-polarized DFT calculations. However, I keep encountering a recurring CPASSERT error that I haven’t been able to diagnose. I've reviewed previous threads and updated my input files accordingly, but the error persists.

I’m trying to perform calculations with a fixed spin configuration and do not want to allow spin relaxation or spin flipping. If anyone could spot any obvious issues in my input file or offer guidance, I would greatly appreciate it.

Thanks in advance for your help!

[John Smith]

Greetings, Please find attached input and output files.
Thanks!

[John Smith]

Greetings, please find attached input and log files.

Thanks!

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[Johann Pototschnig]

You probably want:

...

ADDED_MOS -1 -1

...

and check your coordinates

...

    &COORD
      SCALED

...