[QE-users] Is absolute value of press_conv_thr is considered ?

[Pietro Davide Delugas]

It should stop, but the check applies to all components of the stress, so each must be within the threshold.

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of KRISHNENDU MUKHERJEE <krishnendu.nml at csir.res.in>
Sent: Thursday, July 9, 2026 07:32
To: users <users at lists.quantum-espresso.org>
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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