ELPH TRANSPORT EMAX: Difference between revisions
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Description: Upper bound of the energy window in which states are considered for transport calculations. | Description: Upper bound of the energy window in which states are considered for transport calculations. | ||
{{Available|6.5.0}} | |||
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In transport calculations, only a small amount of electronic states around the chemical potential have a sizeable contribution. | In transport calculations, only a small amount of electronic states around the chemical potential have a sizeable contribution. | ||
Latest revision as of 14:26, 17 January 2025
ELPH_TRANSPORT_EMAX = [real]
Description: Upper bound of the energy window in which states are considered for transport calculations.
| Mind: Available as of VASP 6.5.0 |
In transport calculations, only a small amount of electronic states around the chemical potential have a sizeable contribution. Therefore, in order to improve performance, only states inside an energy window centered around the chemical potential are considered during the calculation. By default, the location and width of the energy window are determined automatically by VASP. By setting ELPH_TRANSPORT_EMIN and ELPH_TRANSPORT_EMAX, one can control the energy window manually.