ELPH_POT_LATTICE

ELPH_POT_LATTICE = [3x3 real] 

Description: Allows specifying an alternative primitive cell for the mapping of the electron-phonon potential.

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Once the electron-phonon potential has been computed in the supercell, it needs to be mapped to the primitive cell. By default, VASP performs this mapping for the primitive cell that is found by the symmetry routines and reported in the OUTCAR file. In cases where the primitive cell needs to be specified manually, ELPH_POT_LATTICE can be used.

ELPH_POT_LATTICE = a1x a1y a1z a2x a2y a2z a3x a3y a3z specifies the three primitive lattice vectors $\mathbf{a}_1$, $\mathbf{a}_2$ and $\mathbf{a}_3$ in Cartesian coordinates. These lattice vectors are then used to construct the primitive-cell information in the phelel_params.hdf5 file.

Mind: The supplied lattice vectors must span a valid primitive cell of the supercell or the code will exit with an error.

Mind: The supplied lattice vectors must then also be used as the primitive-cell POSCAR for the electron-phonon calculation.

Related tags and articles

ELPH_POT_GENERATE, ELPH_POT_FFT_MESH, phelel_params.hdf5