dear Lin in fact, it need to test. perhaps, your k grid is enough. I think the value of the lattic constant is enough close to the experimental value.
best regards. Hanyu On Fri, Apr 9, 2010 at 12:06 AM, Nay Lin <naylin.nll at gmail.com> wrote: > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=- Hanyu Liu(???), MS. State key Laboratory of Superhard Materials, Jilin University, China Email: liuhanyu08 at mails.jlu.edu.cn ouuing at gmail.com
