Hello
Initially specify some minimum value of mesh cut off/ M-pack and run siesta.
Note down the total energy of the system calculated by siesta after the run.
Now go on changing the value of meshcut cut/M-Pack in the fdf file and and note
the corresponding total energy. You have to run sietsa each time when you
change the value of mesh cut off/ M pack.
Check out where the total energy is converging and choose the values of mesh
cut off/ M-pack where the total energy is converging for your further
calculations.
Converge one parameter at once. Means, first converge the total energy w.r.t.
mesh cut off and then use converged value of mesh cut off for the convergence
of m-pack.
Good luck.
Vikas Thakur
Nidhi Sharma <[EMAIL PROTECTED]> wrote:
Hi to all,
Will anybody please guide me how to perform the convergence test for
mesh-cut-off and k-point (Mohnkorst-Pack scheme)? For this what changes should
make in the .fdf file ?
Thanks,
Nidhi
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