On Fri, May 13, 2011 at 8:10 AM, <[email protected]> wrote: > > The definition of bulk modulus (B) known to me is > B = -V dP/dV. > As the structure is not cubic, varying cell dimensions simultaneously > will introduce stress (the relaxed cell won't like to have the same > c/a for different volumes). I think the right thing to do is > to vary TARGET PRESSURE, let cell parameters free and monitor the VOLUME, > then use the formula above. >
Just wanted to remind everyone that there's also the MD.ConstantVolume option, which to me seems ideally suited for the task :)
