[QE-users] Doubt regarding choice of conv_thr

[Vinay Maithani]

Dear Quantum Espresso community,

How to select an appropriate* etot_conv_thr* and *conv_thr* given that
these are extensive quantities?

Since etot_conv_thr represents the total energy convergence threshold for
ionic minimization and is extensive, does this value depend on the system
size? Should we scale it according to the system size, or can a fixed
threshold (e.g., 1.0D-4) be used consistently for both small and large
systems? *How does one decide on the appropriate convergence criteria*, and
will it differ based on system complexity?
Can we use thresholds for these quantities arbitrarily very small or large?

Thank you for your time and guidance.
-- 
Regards,
Vinay Maithani
MME, IIT Kharagpur
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