Hi, I think the reasonable way is to play with "conv_thr" and switch on "tsress".
Mahmoud From: "Mahmoud Payami Shabestari" <[email protected]> To: "[email protected]" <[email protected]> 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: [email protected] Phone: +98 (0)21 82066504 --------------------------------------------------------
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