Dear Prof. Giannozzi Thank you for your comments. I will correct the inputs according to your ideas.
Regards David Foster 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 cutoffs. Paolo 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 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 -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
