ELPH TRANSPORT EMAX PLOT: Difference between revisions
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By default, the upper energy limit is set to <math>\max(\varepsilon_{n\mathbf{k}})</math> + 5 eV, where <math>\varepsilon_{n\mathbf{k}}</math> are the electronic eigenvalues computed in the k-point mesh defined by the {{FILE|KPOINTS_ELPH}} file. | By default, the upper energy limit is set to <math>\max(\varepsilon_{n\mathbf{k}})</math> + 5 eV, where <math>\varepsilon_{n\mathbf{k}}</math> are the electronic eigenvalues computed in the k-point mesh defined by the {{FILE|KPOINTS_ELPH}} file. | ||
The transport function for plotting is evaluated on a linear energy grid of energies between {{TAG|ELPH_TRANSPORT_EMIN_PLOT}} and {{TAG|ELPH_TRANSPORT_EMAX_PLOT}} and with {{TAG|ELPH_TRANSPORT_NEDOS_PLOT}} points. | The transport function for plotting is evaluated on a linear energy grid of energies between {{TAG|ELPH_TRANSPORT_EMIN_PLOT}} and {{TAG|ELPH_TRANSPORT_EMAX_PLOT}} and with {{TAG|ELPH_TRANSPORT_NEDOS_PLOT}} points. | ||
This 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 calcualtions. | This 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 calcualtions. | ||
Revision as of 14:46, 16 October 2025
ELPH_TRANSPORT_EMAX_PLOT = [real]
Default: ELPH_TRANSPORT_EMAX_PLOT = [math]\displaystyle{ \max(\varepsilon_{n\mathbf{k}}) }[/math]+5
Description: Specifies the maximum 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 upper energy limit is set to [math]\displaystyle{ \max(\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 evaluated on a linear energy grid of energies between ELPH_TRANSPORT_EMIN_PLOT and ELPH_TRANSPORT_EMAX_PLOT and with ELPH_TRANSPORT_NEDOS_PLOT points. This 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 calcualtions.
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}