I am planning to use HSEO6 to calculate the band structure and DOS of a perovskite super cell. My cell has about 80 atoms. Furthermore I have also used dispersion correction and I will also have to use SOC for heavy metals.
I have tried playing with ALGO = All/Damped and TIME, but still the calculations are very slow, due to some reason the calculations tend to slow down after 6-7 iterations. So much so that one iteration takes atleast 5-6 hours.
Are there any other things that I can try out which could help me speed up the calculations.
P.S I have tried running calculations without dispersion correction and they tend to move a lot faster, but even with dispersion correction the DOS calculation took days to end, even after that it did not converge. What should I do ? Should I change the Exchange correlational functional ??
Any advice is greatly appreciated.