In very rare cases, setting &ELECTRONS startingwfc = 'random' can lead to a different converged value. Have you checked that the inputs are identical? Also, did you set conv_thr tight enough? The default value is not good enough. And in my case, I only trust the total energy down to the sixth decimal place. The unit is eV.
Best regards, GiMyung Park Yonsei University -----Original Message----- From: "Simon Michnowicz via users"<[email protected]> To: <[email protected]>; Cc: Sent: 2026-08-28 (금) 10:52:09 (GMT+09:00) Subject: [QE-users] Result precision across different builds Dear User List I am helping a researcher install Quantum Espresso. I find different combinations of compilers/libraries produce slightly different results upon a sample input given to me. The researcher said the results should be consistent up to 5 decimal points. Is the variation that I see to be expected, or could there some other problem here? Tool Final Energy Intel Compiler,MKL -314.1147158171 gcc/15.2.0-gcc-11.5.0/MKL -314.1256316418 gcc/11.4/openblas -314.1256341822 much thanks --- Simon Michnowicz Senior Application Specialist, High-Performance Computing Monash eResearch Centre Monash University 15 Innovation Walk, Building 75, Clayton Campus Wellington Road, VIC 3800 Australia T: +61 3 9902 0794 M: +61 3 0418 302 046 E: [email protected] monash.edu
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