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I typically run DFT calculations with 1000 to 5000 atoms using CP2K. This works fine but I'm interested in BigDFT also. Is there anyone here that has experience using BigDFT and is able to compare it with CP2K for scaling and calculation speed?

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  • $\begingroup$ +1. Welcome to our community and thank you for contributing your question here!!! We hope to see much more of you! $\endgroup$ – Nike Dattani Nov 24 '20 at 17:27
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    $\begingroup$ Could you share your tweaks to run DFT for that number of atoms? $\endgroup$ – Camps Nov 25 '20 at 11:37
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    $\begingroup$ @Camps: CP2K has linear scaling, plus when needed I give in a few hundred CPUs. $\endgroup$ – MD Simulation Nov 29 '20 at 14:59

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