I am a rookie in the DFT calculation area, I found that I could often make mistakes when writing a new input file, so I'd like to ask if there is a tool for checking the syntax and consistency of these input files before I running the calculation on HPC? Or maybe some tools help me to generate these input files of INCAR, POSCAT, KPOINTS?

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    $\begingroup$ Consider using ASE. $\endgroup$ Oct 2, 2021 at 17:29

2 Answers 2


To make Andrew Rosen's comment a full answer, you can use ASE to do this. ASE will still let you do some stupid things if you ask it to, but it can make selecting paw potentials easier (setup="materialsproject" for example will select potentials according to materials project, assuming you have the correct potentials available). It also helps significantly for doing DFT+U since you can define a single dictionary to lookup element specific parameters.

You can also use the GUI to setup your calculation and for spin polarized systems this can be very helpful. You can define magnetic moments in the GUI visually, save as a .traj file, load into ASE, and the spin polarization will be done automatically for you. This is particularly helpful since the VASP syntax for it is easy to make mistakes with.

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    $\begingroup$ Just to be extra clear even though it's an aside: If you select setups='materialsproject', it will only match the name + suffix of the pseudopotential but not necessarily the version (you have to make sure you're using the right version yourself). $\endgroup$ Oct 3, 2021 at 3:47
  • $\begingroup$ This is a good aside, I will make a small edit. $\endgroup$ Oct 3, 2021 at 6:16
  • $\begingroup$ On that point, pymatgen nominally includes hashing of pseudopotentials to guarantee you're using the correct ones. However, I suspect we have some hashes missing still ... $\endgroup$ Oct 7, 2021 at 22:28

Just putting another software that can be used to develop all the input files such as INCAR, POSCAR, KPOINTS and POTCAR from a CIF file, is pymatgen. https://pymatgen.org/. It is a python based software toolkit that can help you not only with the input files but also analyzing the output files from vasp. This software is being used in the development of the materials project. They have a lot of tutorials online to output the vasp input files. https://pymatgen.org/pymatgen.io.vasp.inputs.html


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