KPOINTS_ELPH

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Revision as of 08:47, 1 October 2024 by Miranda.henrique (talk | contribs) (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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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 .

Related tags and sections

ELPH_RUN, KPOINTS, ELPH_KSPACING

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