a few remarks for the benefit of the less experienced members of the
forum:
On May 11, 2008, at 10:22 AM, Nicola Marzari wrote:
> ideally, if you have 18 atoms, i.e. 56 degrees of freedom (or 53, if
> you
> remove traslations) a conjugate gradient algorithms should bring you
> to
> the mini
On Sun, 11 May 2008, Stefano Baroni wrote:
perhaps one more comment on top of that mentioning
a subject that is easily forgotten.
i noticed that in the example input the wavefunction cutoff was
chosen somewhat low (if not too low at 60ry) for norm-conserving
pseudopotentials on an oxygen conta
hi Rudra,
ideally, if you have 18 atoms, i.e. 56 degrees of freedom (or 53, if you
remove traslations) a conjugate gradient algorithms should bring you to
the minimum in 53 steps. You are not far away from that - you are using
bfgs (not sure if there is an analytic results on the minimum numbe
i am trying to do this PW calculation(water once again), but as you can
see, the convergence ratio is very slow...is there any way to speed up
the relaxation?
1 &CONTROL
2 calculation = 'relax' ,
3 restart_mode = 'restart' ,
4
