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

[KRISHNENDU MUKHERJEE]

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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