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IBRION=6 elastic tensor calculations

Posted: Thu Nov 21, 2024 5:02 pm
by william_watson

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

Re: IBRION=6 elastic tensor calculations

Posted: Fri Nov 22, 2024 9:35 am
by pedro_melo

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


Re: IBRION=6 elastic tensor calculations

Posted: Fri Nov 22, 2024 10:41 am
by william_watson

I've attached an edited version of the OUTCAR for U2N3 to meet attachment memory limits. I am rerunning the U2C3 calculation so I do not have the original OUTCAR, but hopefully the U2N3 OUTCAR is representative of both cases.