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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! $\endgroup$ 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. $\endgroup$ Nov 29 '20 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
    Oct 14 '21 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
    Jan 13 at 2:01