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I found there are very few tutorials regarding how to use the CPA method in VASP. Are there any nice materials available?

Also what are the pros and cons of CPA and VCA? If CPA is more reliable then VCA, why do people still use VCA?

Thanks!

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  • $\begingroup$ +1. Welcome to the site, and thank you for contributing your question here! We hope to see much more of you in the future !!! $\endgroup$ Sep 15, 2020 at 4:08

1 Answer 1

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  • VASP utilizes a plane-wave basis to solve the Kohn-Sham equation. However, the CPA method is formulated in the framework of Green's function. Therefore, you cannot do the CPA simulation in VASP.

  • For the DFT simulation with the consideration of disorder effect, if you want to use the CPA method, you can use the Questaal package, which provides a Kohn-Sham equation solver in the framework of Green's function.

  • As for the pros and cons of CPA and VCA, you can read this page.

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  • $\begingroup$ +1. It's great to have such a fast answer for the brand new user! But the user's brand new and you didn't even give them a +1? No pressure! Just a bit different from my style :) $\endgroup$ Sep 15, 2020 at 4:09
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    $\begingroup$ @ Nike Dattani I give my upvote. Nice suggestion. $\endgroup$
    – Jack
    Sep 15, 2020 at 5:02
  • $\begingroup$ Thank you so much! It's really helpful! @Jack@Nike Dattani $\endgroup$
    – y ing
    Sep 15, 2020 at 5:07

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