Just one thing, the "Cu.pbe-d-rrkjus.UPF" is an Ultrasoft pseudopotential, so I might check if higher "rhocut' values (up to 10*Ecut) do not change considerably your results, if you didn't yet.
All best. Fabio Negreiros Ribeiro Departamento de Fiica de Minas Gerais. Brazil -----Original Message----- From: Nay Lin <[email protected]> To: pw_forum at pwscf.org Sent: Thu, Apr 8, 2010 1:06 pm Subject: [Pw_forum] Copper pseudopotential 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100409/1925b0a0/attachment.htm
