Hui Tang wrote: > I think it's just as what you said that the effective cutoff energy > becomes smaller as the cell expands. So I probably should check the > convergence of stresses in my largest cell with respect to the number > of plane waves.
no, you should check your input data first. You didn't check them with xcrysden, did you? (I did: you have two atoms at d<0.4A) Wrong input data typically leads to quick crashes. In this peculiar case, I suspect that the overlapping "core charges" for nonlinear core corrections lead to weird results Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
