Queries about input and output files, running specific calculations, etc.
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william_watson
- Newbie
- Posts: 8
- Joined: Tue Oct 18, 2022 11:58 am
#1
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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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pedro_melo
- Global Moderator
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#2
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by pedro_melo » Fri Nov 22, 2024 9:35 am
Dear Will,
Since your systems are relatively large, could you provide me with the OUTCAR files so that I can see where VASP is taking too long? It will help me with figuring out a possible solution.
Kind regards,
Pedro