ELPH_IGNORE_IMAG_PHONONS
ELPH_IGNORE_IMAG_PHONONS = [logical]
Default: ELPH_IGNORE_IMAG_PHONONS = .FALSE.
Description: If enabled, VASP ignores imaginary phonon frequencies during electron-phonon calculations.
| Mind: Available as of VASP 6.5.0 |
Imaginary phonon frequencies are often a sign that the system in question is not well-converged or not well-described by the simulation. In this case, the system should first be properly converged until stable (real) phonons are obtained.
| Mind: Imaginary phonon frequencies can also appear at phase transitions or other lattice instabilities. However, for perturbative electron-phonon calculations, you should always choose a stable equilibrium structure. |
If imaginary phonon frequencies are encountered during an electron-phonon calculation, VASP simply stops.
If ELPH_IGNORE_IMAG_PHONONS = True, VASP instead skips the q-points at which the phonon frequencies are imaginary.
This can be useful since even a stable system can sometimes exhibit small imaginary phonon frequencies around the -point due to numerical inaccuracies.