On Tue, 20 Mar 2012 16:15:09 +0100, Jonathan Trinastic <jptrinastic at phys.ufl.edu> wrote:
> Hi, > > I'm having an issue getting a Co-MgO interface to converge properly. > Basically, the setup includes 8 layers of bcc Co interfaced with 8 > layers of MgO, periodic in x and y and a vacuum between interfaces in > the z direction. I'm trying to find the Co-O distance that gives the > energy minimum, so I'm trying to relax structures with varying distances > - I'm using a 2.17 A distance to start based on experimental values. > I've been able to relax the Co and MgO parts separately without a > problem, but when I combine them they won't converge. > Have you tried experimenting with the mixing_mode parameter? I think I've bypassed similar problems with slabs in the past using the 'local-TF' mode. Best regards, Simon -- Simon Binnie | Post Doc, Condensed Matter Sector Scuola Internazionale di Studi Avanzati (SISSA) Via Bonomea 256 | 34100 Trieste | sbinnie at sissa.it
