[QE-users] Correction to my last post: Tracing the convergence of stress

[Mahmoud Payami Shabestari]

Hi,

I think the reasonable way is to play with "conv_thr" and switch on 
"tsress".



Mahmoud





From: "Mahmoud Payami Shabestari" <mpayami at aeoi.org.ir>
To: "users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org>
Date: Wed, 01 Jun 2022 09:28:49 +0430
Subject: Tracing the convergence of stress


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
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