On Jan 14, 2010, at 11:41 , Iain Bethune wrote: > So most of the elements have small errors (which is as expected), > but there > are a large number which have very large errors (>1e-06), and I don't > understand why this should happen.
nor do I, but it seems to me rather unlikely that the FFT used in QE is wrong. Try first with a simpler system in serial execution and then try more complex cases. Note that not all elements of FFTs arrays are "physical": for reasons of increased speed, it is sometimes convenient to increase the first dimension of arrays by 1 P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
