On Oct 16, 2009, at 3:24 , Q.J.Wang wrote: > pot_extrapolation = 'second_order' , > wfc_extrapolation = 'second_order' these are useless for structural optimizaton --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222