[Pw_forum] scf_must_converge

[Davide Ceresoli]

Dear Florence,
     on my machine the code prints eigenvalues, energies, and forces
(if I add tprnfor=.true.) and I can do ionic relaxation. What it
the error message, exactly?

convergence NOT achieved after 100 iterations: stopping
or
WARNING: convergence NOT achieved after 100 iterations

The former is when scf_must_converge=.true., the latter
is when scf_must_converge=.false.

Davide


On 11/02/2012 08:06 AM, florence liu wrote:
> Dear all,
> i am trying to do some optimizations with PWSCF v.5.0 and I have the following
> problem.
> I want to let a optimization to continue, even if the scf has not fully
> converged. As I have under stood the QE documentation, one need to set the tag
> scf_must converge, as i have done in my input file:
> (...)
>   &electrons
>   electron_maxstep=100,
>   conv_thr=7.35D-8,
>   scf_must_converge=.false.
> /
> (...)
> however, the optimization calcualtion still terminated with the message:
> "convergence NOT achieved after 100 iterations: stopping" after one scf cycle,
> in whihch the convergence critereriva have not been reached.
> Can anybody tell me, whether I am missing some settings to let the optimization
> not terminate, when a scf cycle has not converged? or does anybody see which
> mistake i have done?
> best wishes,
> florence
> TU Munich
>