ELPH POT FFT MESH: Difference between revisions
Add availability notice |
Add more links |
||
| Line 15: | Line 15: | ||
==Related tags and articles== | ==Related tags and articles== | ||
{{TAG | ELPH_POT_GENERATE}} | * {{TAG | ELPH_POT_GENERATE}} | ||
{{TAG | ELPH_POT_LATTICE}} | * {{TAG | ELPH_POT_LATTICE}} | ||
{{FILE | phelel_params.hdf5}} | * {{FILE | phelel_params.hdf5}} | ||
* {{FILE | CONTCAR_ELPH}} | |||
* [[Electron-phonon potential from supercells]] | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | [[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | ||
Latest revision as of 16:20, 27 February 2025
ELPH_POT_FFT_MESH = [real real real]
Description: Specifies the FFT mesh for mapping the electron-phonon potential to the primitive cell.
| Mind: Available as of VASP 6.5.0 |
Once the electron-phonon potential has been computed in the supercell, it needs to be mapped to the primitive cell. By default, VASP chooses the primitive-cell FFT mesh to be consistent with the current ENCUT. However, sometimes it might be necessary to specify the FFT grid dimensions manually via ELPH_POT_FFT_MESH.
The chosen values must be the same as the desired NGX, NGY and NGZ of the electron-phonon calculation in the primitive cell.
| Tip: In order to find the FFT grid dimensions corresponding to the primitive cell, you can start a minimal VASP calculation in the primitive cell and extract the values for NGX, NGY and NGZ from the OUTCAR file. |