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

[David Foster]

Dear Yun
Thanks for your rapid answer. Considering your answer, I have two more questions:

1- In the system I have carbon monoxide. carbon atom has 4 electron in its valance. between O and C there is a triple bond. So, carbon may have one unpaired electron that needs spin-polarization defined. Is it right?

2- Surface of metals due to the charge density near to the surface needs spin-polarization. Is it right?

One more point. I have prepared input with one graphical program. When I see the input file with XCrysDen, in the primitive form everything is OK, but in conventional form, three to four Pd atoms in the edge of cell seems to be missing!!!!
Regards

David Foster

Ph.D. Student of Chemistry

--------------------------------------------
On Sun, 4/20/14, Yun Wang <yun.wang at griffith.edu.au> wrote:

 Subject: Re: [Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110
 To: "PWSCF Forum" <pw_forum at pwscf.org>
 Date: Sunday, April 20, 2014, 2:41 PM
 
 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
 
 
 
 
 -----Inline Attachment Follows-----
 
 _______________________________________________
 Pw_forum mailing list
 Pw_forum at pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum