[Pw_forum] constrained dynamics
giannozz at democritos.it
Wed Apr 6 22:43:20 CEST 2011
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)
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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