Bandstructure of bcc lithium (Li)

The electron bandstructure for lithium (bcc) was calculated using the program Quantum Espresso (version 6.4.1). The following parameters for the crystal structure were used for the calculation:

Crystal structure: bcc

Lattice constant: 3.435 Å

To avoid stresses on the crystal the optimal lattice constant for the chosen pseudopotential was determined with a vc-relax calculation.
A high number of k-points (64) have been chosen in each direction to get a smooth density of states.


Density of states