Thank you Dr. Pietro Davide Delugas. So, when the absolute value of the P and
all components of the stress tensor, reaches below 0.5 kbar then convergence is
reached in terms of the pressure for variable cell
relaxation.
Regards,
Krishnendu
--------------------------------------------------------------------------------------------------------------------------------
It should stop, but the check applies to all components of the stress, so each
must be within the threshold.
________________________________
From: users < https://lists.quantum-espresso.org/mailman/listinfo/users > on
behalf of KRISHNENDU MUKHERJEE <
https://lists.quantum-espresso.org/mailman/listinfo/users >
Sent: Thursday, July 9, 2026 07:32
To: users < https://lists.quantum-espresso.org/mailman/listinfo/users >
Subject: [QE-users] Is absolute value of press_conv_thr is considered ?
Hello,
In the Namelist &CELL, in the card press_conv_thr the Default is 0.5 Kbar.
What happens during VC-relax if the
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr, ....) are converged
but the P is -0.4 kbar?
Kindly let me know,
Thank you,
Regards,
Krishnendu
--
Dr. Krishnendu Mukherjee,
Senior Principal Scientist,
CSIR-NML,
Jamshedpur.
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--
Dr. Krishnendu Mukherjee,
Senior Principal Scientist,
CSIR-NML,
Jamshedpur.
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