Hi David, I think you need not consider the spin polarization for this system, which will accelerate the convergancy. Cheers, Yun
On Mon, Apr 21, 2014 at 2:20 AM, David Foster <davidfoster751 at yahoo.com>wrote: > Dear users > > I have prepared an input for interaction between CO and Pd(110). I > optimized 3*3*3 supercell of Pd bulk, and then cleaved a 110 surface and > constructed a slab. I inserted CO molecule which has been optimized with > QE5.0.2 in it. Now, I try to optimize this mixed system (CO+Pd(110)). > > My main problem is that in scf I see the fluctuation in energies. My input > and output has been attached. In all calculations I used QE5.0.2 and the > same USPP. I used PBE DFT in the PP. I used nspin=2 due to the presence of > oxygen atom. I introduced start_magnetization for all species. I fixed > three bottom layers in the cell. I used ibrav=14 to optimize bulk phase of > Pd, and didn't change it in all computation. > I used degauss=0.001RY. In addition I used smearing technique for both > bulk and slab. > > The run is continuing, but I think finally, I will encounter with problem. > > Any idea for rapid convergence and solve the issue in fluctuation energy > is appreciated. > > > > > Regards > > David Foster > > Ph.D. Student of Chemistry > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD 4222, Australia Tel:(61-7) 5552 8456 Fax:(61-7) 5552 8067 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140421/287ad6c6/attachment.html