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 the {{FILE|INCAR}} file, {{FILE|POTCAR}} file, {{FILE|POSCAR}} file, and {{FILE|KPOINTS}} file. | 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 the {{FILE|INCAR}} file, the {{FILE|POTCAR}} file, the {{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. | |||
{{NB|tip|For postprocessing, [https://www.vasp.at/py4vasp/latest/ py4vasp] is a convenient python package to read and visualize the produced data.}} | |||
[[Category:VASP|Calculation setup]] | |||
Revision as of 08:45, 7 April 2022
After the installation, VASP can be executed in a directory. In this directory, VASP looks for input files such as the INCAR file, the POTCAR file, the POSCAR file, and KPOINTS file. 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.