Random error with refraj

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Peter Yang

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May 5, 2023, 1:59:49 PM5/5/23
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Hello Cp2k Users,

I have a problem with the refraj in calculating the electronic density where the job simply fails for no apparent reason around 7 hours in.

1) Is there a solution to this random failing

2) Can I simply restart the calculation where it left off 


Thanks 

Peter Yang 

 (files are attached) 
output.txt
inputforcp2k.txt
job_info.out

Marcella Iannuzzi

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May 10, 2023, 3:37:34 AM5/10/23
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Dear Peter Yang

It is possible to start the REFTRAJ simulation from a specific Since the REFTRAJ run is not a propagation in proper terms, no "restart" is needed

Regards
Marcella

Peter Yang

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May 15, 2023, 2:41:34 PM5/15/23
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That's what I was thinking, 

Thanks 

Peter

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