Category:Input files: Difference between revisions

Latest revision as of 09:16, 12 June 2024

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.

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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M

ML AB
ML FF

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QPOINTS

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-As a minimal setup, VASP requires the user to prepare the following input files:
+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.
-{{FILE|INCAR}}, {{FILE|KPOINTS}}, {{FILE|POSCAR}}, and {{FILE|POTCAR}}.
+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.
-If present (in the directory where the calculation runs) the following [[The VASP Manual#Output|output files]] of previous runs may be read as restart information:
+When [[:Category:HDF5 support|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.
-{{FILE|CHGCAR}} and/or {{FILE|WAVECAR}}.
+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.
-If present (in the directory where the calculation runs) the following file leads to a "soft" stop of the calculation:
+[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]
-{{FILE|STOPCAR}}.
-Some specific features of VASP require additional [[:Category:Output Files|output files]] from previous runs to be present:
-----
-[[Category:VASP]][[Category:Files]]