thank you. On 1/9/12, Paolo Giannozzi <giannozz at democritos.it> wrote: > On Mon, 2012-01-09 at 10:11 +0000, hichem bouderba wrote: > >> Suppose that one performs a convergence study for just one q-point >> (say Gamma for example), is it reasonable to expect that results will >> be reliable for other q-points ? > > if you check convergence wrt cutoff, or wrt k-points in insulators, > I would say it is reliable. Convergence wrt k-points may be very > tricky in metals, though, due to the presence of Kohn anomalies. > >> Does the last line mean : >> (a) Do not use it with non cubic symmetries. >> (b) One may use it, but results should be carefully checked for >> eventual problems. In this case, wath kind of problems one may expect. > > no major problems, I think: the DOS close to Gamma may be inaccurate > > P. > > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
-- Mr. Hichem Bouderba d?partement de physique Universit? de Batna Alg?rie
