<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"><html><head><meta content="text/html;charset=UTF-8" http-equiv="Content-Type"></head><body ><div style="font-family: Verdana, Arial, Helvetica, sans-serif; font-size: 10pt;"><div><br></div><div><span class="size" style="font-size: 16px">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</span><span class="size" style="font-size: 16px"> the pressure for variable cell</span><span class="size" style="font-size: 16px"><br></span></div><div><br></div><div><span class="size" style="font-size: 16px">relaxation</span><span class="size" style="font-size: 16px">.</span><br></div><div><br></div><div><span class="size" style="font-size: 16px">Regards,</span><br></div><div><span class="size" style="font-size: 16px">Krishnendu</span><br></div><div><br></div><div>--------------------------------------------------------------------------------------------------------------------------------</div><pre>It should stop, but the check applies to all components of the stress, so each must be within the threshold.
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From: users <<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">users-bounces at lists.quantum-espresso.org</a>> on behalf of KRISHNENDU MUKHERJEE <<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">krishnendu.nml at csir.res.in</a>>
Sent: Thursday, July 9, 2026 07:32
To: users <<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">users at lists.quantum-espresso.org</a>>
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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<br></pre><div><br></div><div><br></div><div><br></div><div><br></div><div class="zmail_signature_below"><div id="" data-zbluepencil-ignore="true" data-sigid="1388001000000078002"><div>--<br></div><div><br></div><div>Dr. Krishnendu Mukherjee,<br></div><div><br></div><div>Senior Principal Scientist,<br></div><div>CSIR-NML,<br></div><div>Jamshedpur.<br></div></div></div><div><br></div></div><br></body></html>