Yes, one should take into account the number of ions or electrons - a
good starting point for a given system is given by the QE Input
generator (soon to be updated with our latest refined protocols):
https://www.materialscloud.org/work/tools/qeinputgenerator
nicola
On 19/09/2024 17:09, Vinay Maithani wrote:
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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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
