[CP2K-user] Not getting .XYZ file in Geometry Optimization

[Mohammad Shakiba]

Dear Nimali,

insert this in the MOTION section:

  &PRINT
   &TRAJECTORY
     &EACH
       GEO_OPT 1
     &END EACH
   &END TRAJECTORY
 &END

so that you can see the optimized geometry as the last iteration in the xyz 
file. Also, it must print out the geometry at each step in the output log 
file.

On Wednesday, May 1, 2019 at 6:23:37 AM UTC+4:30, Nimali Rathnayake wrote:
>
> Dear all,
>
> I have a problem with generating .XYZ files when I run the geometry 
> optimization for graphite. My graphite structure has 300 carbon atoms, 3.35 
> d-space.
>
> Herewith, I have attached INPUT file for your reference.
>
> It would be grateful if you can help me to solve this problem.
>
> Thank you.
>
> Regards,
>
> Nimali
>
>
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