The answer sounds little bit confusing. According to reference arxiv:cond-mat/0504077v2, The converged value corresponds to minimal possible broadening, which still guarantee the convergence with respect to number of k-points.
Could you please clarify this question? I also would really appreciate if authors explain some notification in the manuscript. If I take as a prototype example03 from PHonon directory: 1) Does the notification in figure 9 k=16->64 means: 16x16x16 kpoints grid in al.scf.in and 64x64x64 in file al.scf.fit.in? 2) Does the notification in Figures 10,11 q=8->20 means: 8x8x8 q points grid in files al.elph.in and 20x20x20 in input file matdyn.in.dos? Thank you, German Samolyuk ORNL On Mon, Oct 6, 2014 at 4:27 AM, Lorenzo Paulatto < [email protected]> wrote: > If your k point grid is fine enough, if you plot lambda as a function of > the broadening there is a plateau, i.e. it looks like this: > > lambda > ^ > |\ > | \ > | \______ <-- converged value > | \ > |_________\__> broadening > > > The correct value of lambda is the one on the plateau > > > hth > > > > On 10/06/2014 07:11 AM, Elio Physics wrote: > > Hello all, > > I have calculated the electron phonon interaction of a system I am > working on and got the following results: > > Electron-phonon coupling constant, lambda > > Broadening 0.0050 lambda 0.0004 dos(Ef) 0.0038 > Broadening 0.0100 lambda 0.0630 dos(Ef) 0.5291 > Broadening 0.0150 lambda 0.1143 dos(Ef) 1.0535 > Broadening 0.0200 lambda 0.1077 dos(Ef) 1.4146 > Broadening 0.0250 lambda 0.0919 dos(Ef) 1.8217 > Broadening 0.0300 lambda 0.0860 dos(Ef) 2.2762 > Broadening 0.0350 lambda 0.0911 dos(Ef) 2.7504 > Broadening 0.0400 lambda 0.1039 dos(Ef) 3.2086 > Broadening 0.0450 lambda 0.1203 dos(Ef) 3.6247 > Broadening 0.0500 lambda 0.1368 dos(Ef) 3.9875 > > I do not really understand how to interpret these results. Do we need to > choose only one of those broadening values or should the value of lambda be > the same for all of the broadening values, i.e convergence?.....Is there > any document or (maybe paper) which can actually help me to understand > these numbers. Your help is highly appreciated. > > > Thanks in advance > > Elio > University of Rondonio > Brazil > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > +33 (0)1 44 275 084 / skype: paulatzhttp://www.impmc.upmc.fr/~paulatto/ > 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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