[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

Yun Wang yun.wang at griffith.edu.au
Sun Apr 20 23:41:38 CEST 2014

Hi David,
I think you need not consider the spin polarization for this system, which
will accelerate the convergancy.

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
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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
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