[QE-users] Tracing the convergence of stress

[Mahmoud Payami Shabestari]

Dear QE users,

Hi.

Kindly, I would like to calculate and trace the convergence of the stress at 
each iteration.

It is possible to do that for the forces by slightly modifying the 
QEROOT/PW/src/electrons.f90. However, I did not find something like "CALL 
stress()". Is it possible to modify something somewhere to do that? If not, 
sould I expect more or less the same trends for the convergence of the two?

Any comments is highly appreciated.



With best regards,

Mahmoud Payami

NSTRI, AEOI, Tehran, Iran

Email: mpayami at aeoi.org.ir

Phone: +98 (0)21 82066504
--------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220601/2ab0d3cb/attachment.html>