[CP2K-user] [CP2K:21454] Re: Quickstep algorithm initialization and crashing.

[Johann Pototschnig]

You probably want:
...
ADDED_MOS -1 -1
...
and check your coordinates
...
    &COORD
      SCALED
...

On Tuesday, May 6, 2025 at 5:45:26 PM UTC+2 John Smith wrote:

> Greetings, please find attached input and log files. 
> Thanks! 
>
> On Tue, May 6, 2025 at 3:00 PM Frederick Stein <f.s... 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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>>
>

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