ELPH TRANSPORT EMIN PLOT: Difference between revisions
(Created page with "{{DISPLAYTITLE:ELPH_TRANSPORT_EMIN_PLOT}} {{TAGDEF|ELPH_TRANSPORT_EMIN_PLOT|[real]| <math>\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. {{Available|6.5.0}} ---- By default, the lower energy limit is set to <math>\min(\varepsilon_{n\mathbf{k}})</math> − 5 eV, where <math>\varepsilon_{n\mathbf{k}}</math> are the electronic eigenvalues com...") |
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By default, the lower energy limit is set to <math>\min(\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 lower energy limit is set to <math>\min(\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 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 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. | ||
Revision as of 14:46, 16 October 2025
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 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. 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}