[CP2K-user] [CP2K:21487] Assistance needed regarding Direct_Cell_Opt

[usman ul muazzam]

Hi CP2K Users,

I am currently performing a bulk cell parameters optimization for 4H-SiC 
(hexagonal crystal system) using CP2K. Although the output file indicates 
that the run has completed successfully, the job still appears to be 
running on the cluster. I submitted the job using cp2k.psmp on 28 CPUs, but 
upon inspecting the output, I noticed that only one CPU seems to be 
utilized throughout the run.

Additionally, while the optimized cell parameters are in good agreement 
with experimental values, the atomic coordinates in the generated .xyz file 
do not correspond to the final, optimized structure with the minimum energy 
as reported in the output file. This raises concerns about whether the 
correct geometry has been written to the .xyz file.

I have attached the input file, output file, and the resulting .xyz file 
for reference. I would greatly appreciate any guidance or suggestions 
regarding:

Why only one CPU is being utilized despite requesting multiple CPUs with 
cp2k.psmp. and what additional things it calculates after done with the 
optimization run.

Why the .xyz file does not reflect the final optimized atomic positions.

Thanks,
Usman

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