KPOINTS ELPH: Difference between revisions
(Created page with "{{elph_release}} {{DISPLAYTITLE:KPOINTS_ELPH}} {{FILE|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 {{FILE|KPOINTS}} file. VASP first performs a self-consistent calculation using the '''k''' points specified in the {{FILE|KPOINTS}} file and then performs an additional one-shot calculation to obtain the Kohn–S...") |
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{{DISPLAYTITLE:KPOINTS_ELPH}} | {{DISPLAYTITLE:KPOINTS_ELPH}} | ||
{{FILE|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 {{FILE|KPOINTS}} file. VASP first performs a self-consistent calculation using the '''k''' points specified in the {{FILE|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 {{FILE|KPOINTS_ELPH}} file. | {{FILE|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 {{FILE|KPOINTS}} file. VASP first performs a self-consistent calculation using the '''k''' points specified in the {{FILE|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 {{FILE|KPOINTS_ELPH}} file. | ||
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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 == | ||
{{TAG|ELPH_RUN}} | * {{TAG|ELPH_RUN}} | ||
* {{FILE|KPOINTS}} | |||
* {{FILE|KPOINTS_OPT}} | |||
* {{TAG|ELPH_KSPACING}} | |||
[[Category:Input files]][[Category:Electron-phonon_interactions]] | |||
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 |