On Mon, 2012-09-17 at 10:56 +0200, Pablo Garc?a Risue?o wrote: > I also tried with calculation='scf' in the control block (I think > it is actually default)
it is > but the result is the same (actually I think I am running the version 2.1.4) released 2005-06-17 ... anyway: it compiles and work, at least for the first case you sent (simple Si). Unless, of course, it is a locally modified version, as some additional lines in the output seem to indicate, P. --- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
