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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