but the major of experymetal works I know disagree in bulk
moduli by even more than 17%
That's true, but we are talking about disagreement with another PW
calculations, and in such case there should be ideally no disagreement.
Marcos,
comparison of different basis sets is boring, I know, but it's better do
it with bulk (small unit cell) than to spend a lot of time calculating
surface and then decide to verify the accuracy.
Same is true for k-grid and energy cutoffs.
The problem of using different basis in the same cell is that they give
different lattice constants, so some part of the supercell would always
be strained.
