On Sep 18, 2010, at 19:30 , vega lew wrote: > But I found the Q-E have no direct command to control the > bond length of the system.
there is an implementation of contrained optimization, using damped MD (not bfgs). See card CONTRAINTS and file Doc/constraints_HOWTO.tex P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
