Band calculations

[farzaneh]

Dear friends,

I have a question in calculation of band structure with spin-polarized effects.
I have used the parameter ISPIN=2 to consider the spin-polarization effect. In this case, in EIGENVAL file there are two energy eigenvalues for each kpoint and each level of energy, as shown below. Which of these energies should be used to obtain the band-structure of the solid?

0.5000000E+00 0.0000000E+00 0.0000000E+00 0.2222222E-01
1 -10.7548 -10.0366
2 -9.2136 -8.4975
3 -4.5436 -3.7884
4 -3.9617 -3.2639
5 -2.4016 -1.7204
6 -1.5116 -0.8189
7 1.7295 2.1729
8 2.5414 2.9919
9 2.6584 3.2001

Thanks,
The best,
Farzaneh

[admin]

Energies are usually very similar (especially deep levels), therefore
in a graph not distinguishable. For a couple of top levels exhibiting
large differences you can display both spin-up and spin-down
energies.