They won't help in this case (they just allow you to have relatively loose scf
convergence at the beginning of an EXX run when the accuracy of the EXX
operator is poor).
In answer to the OP I don't believe there is a way to do this without modifying
the code as the threshold for dexx is always
Not sue how they work and whether they are useful to you:
have you tried "adaptive_thr", "conv_thr_init", "conv_thr_multi"?
P.
On Fri, 2013-03-15 at 14:52 -0400, Robert Hembree wrote:
> Hi Quantum Espresso users,
>
> I am currently doing HSE calculations for a system I am working on. I
> have
Hi Quantum Espresso users,
I am currently doing HSE calculations for a system I am working on. I have
been having a hard time finding the input parameter to control the
convergence of the exchange term. After each converged SCF cycle QE prints
out this line"
est. exchange err (dexx) =
