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by malux85
441 days ago
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Not only that, but DFT itself has many many different forms. There's DFT that is O(n)^3 and there's DFT that's O(n)^7 in time complexity, the wild variations are due to the different approximations (i.e. algorithm and parameters). Saying "I used DFT" is like saying "I used a computer", its nowhere near enough info to reproduce the work |
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Particularly, if one using ASE or other higher level wrapper of calculators(like quacc), he can share all the params in just one python script.
If not, just share the INCARs and POSCARs using a github link or whatsoever.