Dear users, Yesterday I wanted to perform a small calculation on a centred Pt13 nanoparticle in a 20 Å box, I tried QE 7.1 and QE 7.2 with the exact same input, hardware and parallelisation parameters. 7.2 end up being much slower:
QE 7.1: 15th iter: 100.5 secs 30th iter: 184.2 secs QE 7.2: 15th iter: 463.5 secs 30th iter: 824.4 secs But QE 7.2 converge the SCF in fewer steps (still ends up being much slower). I reproduced this behaviour on 2 other machines and playing with parallelisation parameters doesn’t change anything. How to explain this? Best regards, Tom Demeyere
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