[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110
davidfoster751 at yahoo.com
Sat Apr 26 09:22:30 CEST 2014
Dear Prof. Giannozzi
Thank you for your comments. I will correct the inputs according to your ideas.
Ph.D. Student of Chemistry
On Wed, 4/23/14, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
Subject: Re: [Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Wednesday, April 23, 2014, 7:18 PM
I would increase degauss by at least
a factor 10.
The kind of behavior you have is typical of metals
that are not treated as such. degauss=0.001 is
very small and it may not have enough effect.
For a Gamma-only calculation, K_POINTS gamma is
faster (allows the usage of memory- and cpu-saving
tricks). 1000 bands (instead of 1300) should be
sufficient. For a first test you should use smaller
On Sun, 2014-04-20 at 09:20 -0700, David Foster 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
> 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.
> David Foster
> Ph.D. Student of Chemistry
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