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?

  • $\begingroup$ +1. Welcome to our community and thank you for contributing your question here!!! We hope to see much more of you! $\endgroup$ Commented Nov 24, 2020 at 17:27
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    $\begingroup$ Could you share your tweaks to run DFT for that number of atoms? $\endgroup$
    – Camps
    Commented Nov 25, 2020 at 11:37
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    $\begingroup$ @Camps: CP2K has linear scaling, plus when needed I give in a few hundred CPUs. $\endgroup$ Commented Nov 29, 2020 at 14:59
  • $\begingroup$ Have you considered SIESTA? I am using this for my work and it seemed to be better than CP2K in terms of memory for my usage (given that I have significantly low resources). $\endgroup$
    – PBH
    Commented Oct 14, 2021 at 3:53
  • $\begingroup$ This question seems to be abandoned. It can be reopened if OP addresses questions/suggestions in the comments or anyone would like to provide an answer. $\endgroup$
    – Tyberius
    Commented Jan 13, 2022 at 2:01


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