Thanks a lot Hande and Gabriele, best regards,
Ettore On Nov 22, 2010, at 11:23 AM, Hande Ustunel wrote: > Dear Ettore, > > As with any structure including metals, you would need some sort of > smearing. > > Try something like > > occupations='smearing' > smearing='mv' > degauss=0.01 > > in the &system portion of your input. You must however be informed about > the usage of smearing since the number of k-points that will be sufficient > for convergence will be degauss-dependent. I would read the papers refered > to in the Doc/INPUT_PW.txt. As a rule of thumb soemthing like 0.01 or 0.02 > are good smearing widths. > > Incidentally, our vacuum is a tad too large. This will ill-condition your > problem (and consequently mess up your convergence) as well as increase the > run-time. I would decrease it to something like 15 A. > > If these fail (which I doubt they will in your case) you can try one of the > following remedies which sometimes work : > > 1) Increase number of kpoints. > 2) Change the location of Ti slightly. > 3) Change pseudo (if you can) > 4) Change mixing mode and mixing beta. > > Hope this helps, > Hande > > > On Mon, 22 Nov 2010, Ettore Baldini Neto wrote: > >> Dear QE users, >> >> I'm kinda new with quantum espresso. I'm trying to relax a Graphene >> structure with 32C atoms plus one Ti atom at a given position and the >> structure do not converge. >> In what follows I copy the input. Could anyone give-me some hint? Is there >> anything wrong or that can be improved? I'm using the pp's from the QE data >> base. I'm planning to generate my own pp's soon. >> I'm using a k-point grid of 6x6x1 since with SIESTA (dzp basis) the energy >> and force convergence is achieved without problem. >> >> With best regards, >> >> ************************************************************ >> Dr. Ettore Baldini-Neto >> Wernher von Braun Center for Advanced Research >> Campinas, Brazil. >> ************************************************************ > > -- > Hande Toffoli > Department of Physics > Office 439 > Middle East Technical University > Ankara 06531, Turkey > Tel : +90 312 210 3264 > http://www.physics.metu.edu.tr/~hande > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
