Category:Calculation setup: Difference between revisions
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After the [[:Category:Installation|installation]], VASP can be executed in a directory. In this directory, VASP looks for [[:Category:Input files|input files]] such as | After the [[:Category:Installation|installation]], VASP can be executed in a directory. In this directory, VASP looks for [[:Category:Input files|input files]] such as | ||
* {{FILE|INCAR}} file, | |||
* {{FILE|POTCAR}} file, | |||
* {{FILE|POSCAR}} file, and | |||
* {{FILE|KPOINTS}} file. | |||
The central way to control the calculation is by setting [[:Category:INCAR tag|INCAR tags]]. However, depending on the VASP calculation, there are other [[:Category:Input files|input files]] to provide settings for the calculation, e.g., the {{FILE|ICONST}} file. | |||
Finally, VASP will write [[:Category:Output files|output files]] to the same directory. | Finally, VASP will write [[:Category:Output files|output files]] to the same directory. | ||
Revision as of 12:53, 11 June 2024
After the installation, VASP can be executed in a directory. In this directory, VASP looks for input files such as
The central way to control the calculation is by setting INCAR tags. However, depending on the VASP calculation, there are other input files to provide settings for the calculation, e.g., the ICONST file.
Finally, VASP will write output files to the same directory.
| Tip: For postprocessing, py4vasp is a convenient python package to read and visualize the produced data. |
Subcategories
This category has the following 9 subcategories, out of 9 total.
Pages in category "Calculation setup"
The following 3 pages are in this category, out of 3 total.