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
