On Apr 6, 2011, at 22:01 , hanghui chen wrote: > I want to run constrained dynamics to relax the atoms. > However, it seems that if I use 'ion_dynamics = bfgs', > the SHAKE algorithm does not work. Is this true that the > SHAKE algorithm is not implemented I use 'bfgs' method > to relax the atoms?
it is. bfgs is not a "dynamics", anyway: it is an optimization scheme. You can use SHAKE only in conjunction with 'verlet' dynamics, I think (no warranty) 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
