Apart from what is obvious (from a Google Search), what are the various resources available if I want to learn how to do something in VASP (for example, starting an HSE06 calculation)?

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    $\begingroup$ This is a rather generic question for which it is probably best to look directly at the Vaspwiki, for example: vasp.at/wiki/index.php/NiO_HSE06 $\endgroup$
    – ProfM
    Commented Jul 28, 2020 at 19:49
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    $\begingroup$ Agree with ProfM, VASPwiki does a good job explaining the steps and the procedure. They even provide the input files that you can test. VASP for the most part, is extremely well documented. $\endgroup$
    – Xivi76
    Commented Jul 28, 2020 at 20:14
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    $\begingroup$ ProfM makes a good point, the VASP website has an HSE06 input file as an example. What specifically is your issue that you are struggling with? $\endgroup$ Commented Jul 28, 2020 at 20:14
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    $\begingroup$ I had to give you a +1 to cancel out the person that downvoted you. We do encourage people to come here whenever they have any question, but there has to be some quality standard met, which is probably what the other user had a problem with. $\endgroup$ Commented Jul 28, 2020 at 21:38
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    $\begingroup$ @ProfM I edited the question, now that comment can possible be (one of the) answers. $\endgroup$ Commented Jul 28, 2020 at 21:42

1 Answer 1


Vasp has a very comprehensive online Manual setup in the format of a Wiki. That should always be your starting point for getting started with any type of calculation. The Vaspwiki includes things like:

  1. Step-by-step details of running most types of calculations.
  2. Descriptions of input parameters, with details about when they are necessary or important.
  3. Several worked examples with sample input files to use as a starting point.

As an example, for HSE06 calculations you can find these details:

  • Necessary input parameters to choose the HSE06 hybrid functional (includes how to choose other hybrid functionals too): link.
  • An example of a calculation using HSE06 for with NiO: link.
  • An example of a band structure calculation using HSE06 for silicon: link.

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