[CP2K-user] [CP2K:18790] Re: Random error with refraj

Marcella Iannuzzi marci.akira at gmail.com
Wed May 10 07:37:34 UTC 2023

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 

On Friday, May 5, 2023 at 7:59:49 PM UTC+2 Peter Yang wrote:

> 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) 

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