[CP2K-user] [CP2K:21487] Assistance required for DIRECT_Cell_Opt

[usman ul muazzam]

Deal CP2K Users,

I am currently performing a cell 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 (the corresponding energy does not match 
with the final energy), 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 thing it calculates after done with the 
optimization job.

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

Thanks,
Usman

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