Band calculations
Posted: Thu Dec 24, 2015 4:03 pm
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
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