[QE-developers] ERROR in BGFS

[Pietro Davide Delugas]

Hello
I would first try lowering the conv_thr in the &electron name list
something 1.d-8 1.d-9.  The current value doesn't warrant an accurate
enough evaluation of the forces.
If bfgs continues failing you could try to minimize the structure using
damped dynamics (set ion_dynamics='damp' in the &ion namelist).

Hope this helps.
By the way, for this kind  of questions the user mailing list (
https://lists.quantum-espresso.org/mailman/listinfo/users)  is more
appropriate.
Pietro Delugas
SISSA - Trieste
MAX - European Center of Excellence


On Wed, Sep 7, 2022 at 2:03 PM Aditi Chandrasekar <
aditi.chandrasekar at apu.edu.in> wrote:

> I am doing a geom opt.
>
>   Error in routine bfgs (1):
>       step_old is NOT normalized
>
> This is the error I am getting. Please let me know the issue. I changed
> smearing to gaussian from mv as recommended from an internet search on this
> issue.
>
> Please see the attached input file.
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