[CP2K-user] [CP2K:21442] Re: Quickstep algorithm initialization and crashing.

[John Smith]

Greetings, please find attached input and log files.
Thanks!

On Tue, May 6, 2025 at 3:00 PM Frederick Stein <f.stein at hzdr.de> wrote:

> 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!
>>
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