Dear Ayedun,
Try using a higher ecutwfc, like 50 for example. Also a smaller degauss
value. Finally set the ecutrho to 4*ecutwfc if your pseudopotential is not
US, and to 12*ecutwfc if it is.
It`s also a good idea to specify the number of bands, to make sure you got
enough ones on the calculation
Dear All,
Good day all, I am a new user in quantum espresso, I am working on anatase TiO2
(with hexagonal structure) but? I have problem with convergence test? for
lattice parameter for TiO2 system.? I have tried to vary celldm 1 from 8.2 to
9.0Bohr but I was unable get a convergence result. Al
