I have been doing CASTEP calculation to obtain band structure on my crystal (it has a large unit cell of 324 atoms). I was able to obtain a band structure using GGA-PBE functional using medium settings. However, when I try to do the same bandstructure calculation using the newer HSE06 functional, it crashed saying that there is not enough memory in my computer for this job. I am wondering if you would have tips on how to run the HSE06 in CASTEP with less memory requirement, so that I can get the calculation to run? Thanks.
