I want to calculate the band structure of nanoribbon MoS2 by Vasp. However, the computation amount is too much to work. Does anyone have a suggestion?
Depending on the dimensions of your nanoribbon, it probably still could work. You need a sufficiently large simulation cell with a lot of "empty space", i.e. a large distance between the outer layer atoms and the cell boundary in the two Cartesian directions your ribbon does not propagate, in order to eliminate interactions between periodic images. Along the propagation direction you'd need the ribbon to run throughout the whole cell to make use of periodic boundary conditions.
Depending on the resulting system size (probably something like 15 Ang in X,Y,Z each, maybe more, depending on the width of your ribbon), you can still do a QM calculation, but I'd recommend a gamma point-only calculation and usage of ALGO = Fast or even Very Fast, as well as enabled real-space projection (LREAL = Auto) and PREC = High instead of Accurate (Medium might introduce larger errors in combination with real-space projection).
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