Could someone tell me what the optimal workflow to study the various properties of a material is? I am new to using VASP and would like to know what order I should run the calculations and what are precautions I should take.

  • 1
    $\begingroup$ This is a very open-ended question, maybe you could specify specific properties that you want to look at or quantities you want to compute. Camps' answer covers the basics of doing some energy convergence tests and a geometry optimization, but there are all sorts of "properties" you can calculate for the material after that, to varying degrees of approximations. $\endgroup$
    – CW Tan
    Commented Aug 23, 2023 at 15:55

1 Answer 1


I had never used VASP, but the workflow normally used for other software is:

  1. Energy cut-off convergence study.
  2. k-points convergence study.
  3. Geometry optimization.
  4. Properties calculations.

I recommend taking a look at these posts:

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    $\begingroup$ Given how open-ended the question is, this looks like a good answer to me. One small extra detail: when doing the convergence tests, you should converge a quantity that is scientifically relevant to the properties you're interested in. Too many people seem to think total energy is a good quantity to focus on! $\endgroup$ Commented Aug 24, 2023 at 0:10
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    $\begingroup$ @PhilHasnip, you are absolute right! A good discussion is in the third bullet. $\endgroup$
    – Camps
    Commented Aug 25, 2023 at 13:00

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