Dear Ellie,
For phonon calculation you definitely need to converge forces and
energy to much accuracy. First check the convergence for these two for
relax calculation then do phonon calculation.
On Mon, Sep 12, 2011 at 2:50 AM, Elie Moujaes
wrote:
> Dear all,
> I am still "fighting" with the 60
Dear all,
I am still "fighting" with the 60 carbon atom system that I am trying to relax.
I did a relaxation using 4 k-points and I got the system relaxed then I did an
scf calculation with 25 points (for phonon calculations) and the total force is
0.099839. Does this mean that using 4 points
