Dear all, ?? I am trying to run xspectra calculation on MgSe. Knowing that there is no gipaw pseudopotential for both contributing element on ? the pwscf-pseudo page, i tried to generate one for both Mg and Se. After running scf with this pseudo, i proceed to running the ? xspectra with xspectra.x but to my surprise, it keeps given this error ;
? ?? from allocate_fft : error #???????? 1 ???? the nr"s are too small! Please, can anybody help me out with this? ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110904/05c3ac7b/attachment.htm
