On Dec 7, 2010, at 18:13 , Steve Schmerler wrote: > I'm trying some basic variable cell MD (pw.x, vc-md) and I found that > the code does not stop after 'nstep' steps with cell_dynamics='w' or > 'pr', while it does so with normal 'md' and 'vc-relax' > (cell_dynamics='damp-w').
this is an old problem, whose origin goes back to the way the different pieces of codes, written by diferent people in different times, were integrated into QE. It wouldn't be that difficult to solve it, but the various MD and structural optimization codes need some major reorganization anyway, so this will be fixed in due time (in a not too distant future, I hope) Paolo --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
