Dear Alberto, Probably, you should specify: tr2_ph=1.0d-12 in your ph.in file. I suggest that you should use more accurate SCF convergence criteria, too.
Bests, Eyvaz. --- Alberto Milani <alberto.milani at chem.polimi.it> wrote: > Dear all, > how one can change the default accuracy in the > computation of the dynamical > matrix ? I would like to improve the quality of the > phonon bands I am > computing. > Thank you, > A.M. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Yahoo! Mail - PC Magazine Editors' Choice 2005 http://mail.yahoo.com
