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

[KRISHNENDU MUKHERJEE]

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



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

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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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