Dear all I am testing Cu.pbe-d-rrkjus.UPF for equilibrium lattice constant.
with the k grid of 30x30x30 0 0 0 (automatic), Ecut 30, rhocut 120, occupation='smearing', smearing='mp', degauss=0.02 i am getting the lattice constant around 6.93 where experimental value is 6.82 bohr. Is this accuracy enough for supercell copper surface calculations? Please help Thanks Lin -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100409/1c2b873b/attachment.htm
