Solution LAB1 Al: Difference between revisions
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* Back to the previous page: [[Structural and electronic properties of semiconductors and metals # | * Back to the previous page: [[Structural and electronic properties of semiconductors and metals #A metallic system: Aluminium]] | ||
[[File:Al conv.png|450px]] | [[File:Al conv.png|450px]] | ||
What we can note is: | |||
* Larger k-points grids are needed with respect the insulator case | |||
* Notice that you cannot reduce the broadening too much: the energy levels must have some overlap, or else the advantage of broadening is lost. A small broadening is needed, but it can be reduced only if the k point grid is dense enough | |||
* Note that the number of bands (Kohn-Sham states) is no longer automatically set to the number of electrons divided by 2, but a larger number of bands is considered. | |||
* Note also that for metallic system the Fermi energy is reported in the output | |||
Latest revision as of 09:36, 16 December 2020
- Back to the previous page: Structural and electronic properties of semiconductors and metals #A metallic system: Aluminium
What we can note is:
- Larger k-points grids are needed with respect the insulator case
- Notice that you cannot reduce the broadening too much: the energy levels must have some overlap, or else the advantage of broadening is lost. A small broadening is needed, but it can be reduced only if the k point grid is dense enough
- Note that the number of bands (Kohn-Sham states) is no longer automatically set to the number of electrons divided by 2, but a larger number of bands is considered.
- Note also that for metallic system the Fermi energy is reported in the output