[QE-users] Problems with forc_conv_thr.

[Paolo Giannozzi]

On Tue, Oct 8, 2019 at 8:19 AM Vasilios Passias <billy.passias at gmail.com>
wrote:

I am having some problems with the force convergence threshold
> (forc_conv_thr) in quantum espresso.  I am running a "vc-relax" calculation
> with a forc_conv_thr = 0.11.
>

it's a very large value


>   The problem is that while the total force is less than the force
> convergence threshold the calculation has not stopped:
>

The calculation stops when energy, force AND stress components are all
converged.

Paolo

>
> Moreover, all of the components of all the forces are smaller than
> forc_conv_thr as seen in the attached segment of the output file From
> rx.out run.txt.   Just before this, the total energy converged up to the
> indicated accuracy, which is shown in the input file that I have attached.
>
> I am unsure as to why this calculation is still running.  Is there
> something that I am missing?
>
> Thank you very much.
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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