On Jul 8, 2011, at 19:15 , Vic Bermudez wrote: > what gets passed to pw_x is a modified structure where some of the > surface atoms have been switched around.
I guess that the ordering of atoms must be the same in all images. In your input, the F atom is #1 in the first image, #7 in the last image. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
