How does one do the calculation of a convex hull with the WIEN2k code for the formation energy of alloys?

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    $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Oct 13, 2023 at 19:47
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    $\begingroup$ +1 and welcome to our community! The convex hull of a shape is the smallest convex shape that contains it. Of what shape do you want the convex hull? $\endgroup$ Oct 13, 2023 at 19:50
  • $\begingroup$ Are you having problems with Wien2k specifically, or are you asking what the definition of a convex hull is when calculating the stable alloying phases? $\endgroup$ Oct 15, 2023 at 0:50
  • $\begingroup$ I will suggest to use Vasp or a related free PW code. I don't knoe if there is a routine that generates this job with Wien2k, but it will be expensive, besides there is a database for several material alloys. $\endgroup$
    – M06-2x
    Oct 15, 2023 at 5:28


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