On Sep 21, 2010, at 21:55 , Somesh Kumar Bhattacharya wrote: > Below is the input file for H2O molecule that works for a serial case it works for me in the parallel case as well P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222