Category:Input files: Difference between revisions

Revision as of 12:00, 20 October 2023

As a minimal setup, VASP requires the following input files: the INCAR file, the POSCAR file, and the POTCAR file. However, there are more optional input files, e.g., the KPOINTS file, the KPOINTS_OPT file, the ICONST file, etc. A complete list is provided below.

VASP calculations are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the output files of the previous calculation can be input files for the next calculation. For instance, the CHGCAR file, the WAVECAR file, the CONTCAR file copied to POSCAR, the ML_ABN file copied to ML_AB, etc.

When HDF5 support is enabled, the vaspin.h5 file can contain the same information and replace the INCAR, POSCAR, KPOINTS and POTCAR files. Additionally, a vaspout.h5 file is produced containing the main results of the VASP calculation.

Finally, there is a special input file to induce a soft stop of the calculation: the STOPCAR file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.

Pages in category "Input files"

The following 25 pages are in this category, out of 25 total.

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 As a minimal setup, VASP requires the following '''input files''': the {{FILE|INCAR}} file, the {{FILE|POSCAR}} file, and the {{FILE|POTCAR}} file. However, there are more optional '''input files''', e.g., the {{FILE|KPOINTS}} file, the {{FILE|KPOINTS_OPT}} file, the {{FILE|ICONST}} file, etc. A complete list is provided below.
-VASP calculation are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE|CHGCAR}} file, the {{FILE|WAVECAR}} file, the {{FILE|CONTCAR}} file copied to {{FILE|POSCAR}}, the {{FILE|ML_ABN}} file copied to {{FILE|ML_AB}}, etc.
+VASP calculations are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE|CHGCAR}} file, the {{FILE|WAVECAR}} file, the {{FILE|CONTCAR}} file copied to {{FILE|POSCAR}}, the {{FILE|ML_ABN}} file copied to {{FILE|ML_AB}}, etc.
+When [[HDF5 support]] is enabled, the {{FILE|vaspin.h5}} file can contain the same information and replace the {{FILE|INCAR}}, {{FILE|POSCAR}}, {{FILE|KPOINTS}} and {{FILE|POTCAR}} files.
+Additionally, a {{FILE|vaspout.h5}} file is produced containing the main results of the VASP calculation.
 Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.
 [[Category:VASP]][[Category:Files]][[Category:Calculation setup]]