Hi Alexander Vozny,
are you using a Monkhorst pack grid for the K-points?, this in principle
would explain the time dependence when increasing the cell, however if
you use certain K-grid cutoff I don't know which can be the reason.
Merry Christmas and Happy New Year to all.
Juan
Oleksandr Voznyy wrote:
Hi,
I have a question regarding scaling vs vacuum size - isn't the
calculation time supposed to not depend on the size of the vacuum
layer for surface slabs or just the size of the unit cell for
molecules? Since the orbitals are strictly 0 beyond cutoff radius, so
there is nothing to evaluate on the grid away from atoms i.e. in vacuum.
Sincerely,
Alexander Vozny
Merry Christmas and Happy New Year to all.
