IBRION=6 elastic tensor calculations

[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

[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

[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.