IBRION=6 elastic tensor calculations

Queries about input and output files, running specific calculations, etc.


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william_watson
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IBRION=6 elastic tensor calculations

#1 Post by william_watson » Thu Nov 21, 2024 5:02 pm

I am trying to perform elastic tensor calculations for two structures but the calculations don't complete before I hit the 48h walltime limit on my HPC (knowing that IBRION=6 calculations cannot be restarted). I have attached the input files for the two structures - are there any changes that could be made to reduce calculation time?

Thanks,

Will

U2N3.zip
U2C3.zip
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