[Pw_forum] Copper pseudopotential

Nay Lin naylin.nll at gmail.com
Thu Apr 8 18:06:12 CEST 2010

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100409/1c2b873b/attachment.html>

More information about the users mailing list