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
To whom it may concern,
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? Or I did something wrong? Th
