[QE-users] Question to the forum about QE Calculation

[Imtiaz, Nafiz]

Why did a set of identical AIMD runs in Quantum Espresso give different results?<https://mattermodeling.stackexchange.com/questions/14466/why-did-a-set-of-identical-aimd-runs-in-quantum-espresso-give-different-results>

I ran two spin-polarized AIMD calculations using QE, with identical parameters and input files. However, I observed that while in the first run, the SCF step converged without any issues, while in the second one, the SCF accuracy kept on increasing after a few steps. What could be the possible reason for this discrepancy?
[https://cdn.sstatic.net/Sites/mattermodeling/Img/apple-touch-icon@2.png?v=cc143db8c8c1]<https://mattermodeling.stackexchange.com/questions/14466/why-did-a-set-of-identical-aimd-runs-in-quantum-espresso-give-different-results>
Why did a set of identical AIMD runs in Quantum Espresso give different results?<https://mattermodeling.stackexchange.com/questions/14466/why-did-a-set-of-identical-aimd-runs-in-quantum-espresso-give-different-results>
I ran two spin-polarized AIMD calculations using QE, with identical parameters and input files. However, I observed that while in the first run, the SCF step converged without any issues, while in ...
mattermodeling.stackexchange.com
Would appreciate if you could share any insights you have about the question. Thank you.


Best Regards
Nafiz Imtiaz
Graduate Student, Graduate Research Assistant
 Virginia Tech


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