Solution LAB1 Al: Difference between revisions

Latest revision as of 09:36, 16 December 2020

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

@@ Line 1: / Line 1: @@
 * Back to the previous page: [[Structural and electronic properties of semiconductors and metals #A metallic system: Aluminium]]
 [[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