i encounter a problem when i calculate the work function of hcp Ti. as expected, the potential in the vacuum slab should be smooth, but my results have flucuations for the surfaces of (001) and (100). the potential is only smooth in the vacuum slab for the surface (110). i don't know where is the problem and how to fix it? the input file and the results are attached. i sincerely hope someone can give me a hand, thanks a lot in advance.
Ti_WF.in- (1.47 KiB) Downloaded 427 times
the problem can be solved by careful testing the convergence on K-point grid, ecut and pawecutdg.