KPOINTS ELPH: Difference between revisions
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Alternatively, it is possible to choose the k-point mesh by specifying {{TAG|ELPH_KSPACING}} which determines the smallest allowed spacing between <b>k</b> points in units of <math>\AA^{-1}</math>. | Alternatively, it is possible to choose the k-point mesh by specifying {{TAG|ELPH_KSPACING}} which determines the smallest allowed spacing between <b>k</b> points in units of <math>\AA^{-1}</math>. | ||
{{Available|6.5.0}} | |||
== Related tags and sections == | == Related tags and sections == | ||
Latest revision as of 14:29, 17 January 2025
KPOINTS_ELPH is an optional input file to perform an additional one-shot calculation after self-consistency is reached in the context of an electron-phonon calculation. The format is the same as for the KPOINTS file. VASP first performs a self-consistent calculation using the k points specified in the KPOINTS file and then performs an additional one-shot calculation to obtain the Kohn–Sham orbitals and eigenenergies at the k points specified in the KPOINTS_ELPH file.
The KPOINTS file must contain a uniform k mesh, when the KPOINTS_ELPH file should be used afterward.
Alternatively, it is possible to choose the k-point mesh by specifying ELPH_KSPACING which determines the smallest allowed spacing between k points in units of .
| Mind: Available as of VASP 6.5.0 |