Good day, I trust you are well and I thank you for taking your time reading through my problem.
I am currently trying to calculate a single point energy calculation with the HSE06 functional for a system with 200+ atoms. It contains atom types: H, O, Al, Si, Ti, Cu
Here is my INCAR file:
NSW = 0
ISIF = 2
ISMEAR = 0
SIGMA = 0.05
ISPIN=2
LORBIT=10
IBRION = -1
ISTART = 1
NEDOS = 30001
NELMIN = 1
LREAL=Auto
NCORE = 4
LWAVE = .False.
IDIPOL = 3
LHFCALC = .TRUE.
HFSCREEN = 0.2
AEXX = 0.25
GGA = PE
IVDW = 12
K-points is a single gamma point. At this point I have tried using up to 5 TB of memory, and the job would get killed at the 5th SCF cycle step due to "out of memory" issues. I am now trying to see if 12 TB will help, but that means a very long queue time.
I was wondering if you see a way to reduce the memory usage, without having an effect on the accuracy of the calculation. I know the system size is large and I should expect a lot of resources and time being required, but I am just trying my luck to see if I can't reduce the resource requirements a bit further.
Further information, cell size is 50x50x50 and it can't be reduced further. I am using vasp_gam.