[Pw_forum] Do you think we could fix certain bond length during the relax calculation

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222