ELPH_TRANSPORT_EMIN_PLOT
ELPH_TRANSPORT_EMIN_PLOT = [real]
Default: ELPH_TRANSPORT_EMIN_PLOT = [math]\displaystyle{ \min(\varepsilon_{n\mathbf{k}}) }[/math]-5
Description: Specifies the minimum energy (in eV) to be considered when computing the transport distribution function for plotting.
| Mind: Available as of VASP 6.5.0 |
By default, the lower energy limit is set to [math]\displaystyle{ \min(\varepsilon_{n\mathbf{k}}) }[/math] − 5 eV, where [math]\displaystyle{ \varepsilon_{n\mathbf{k}} }[/math] are the electronic eigenvalues computed in the k-point mesh defined by the KPOINTS_ELPH file. The transport function for plotting is computed additionally to the one that is used to evaluate the Onsager coefficients but allows choosing a different energy range, thus not compromising the accuracy of the transport calculations.
The transport function and corresponding energy grids are written to vaspout.h5.
$ h5ls -r vaspout.h5 | grep plot
/results/electron_phonon/electrons/transport_1/energy_plot Dataset {501}
/results/electron_phonon/electrons/transport_1/transport_function_plot Dataset {7, 1, 3, 3, 501}