[CP2K-user] Problem running CELL_OPT

Travis polla... at gmail.com
Fri Jan 24 02:39:03 UTC 2020


I also experience this issue with:

I usually switch it out for Pulay or Kerker for variable cell calculations 
and back to Broyden for static cell.


On Thursday, January 23, 2020 at 7:25:20 PM UTC-5, Nimali Rathnayake wrote:
>   Dear cp2k users,
> I would like to perform a CELL_OPT  for lithium and graphite system.
> But, once I submitted my job, it keep stalling after one step and It 
> doesn't generate .XYZ file.
> I have attached my .inp and .out file for your reference.
> Kindly requesting from your help to fix this problem.
> Thank you.
> Kind regards,
> Nimali
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