[Pw_forum] Copper pseudopotential
ouuing at gmail.com
Fri Apr 9 04:41:35 CEST 2010
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
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
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State key Laboratory of Superhard Materials, Jilin University, China
Email: liuhanyu08 at mails.jlu.edu.cn ouuing at gmail.com
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