Band structure

Band structure calculations for 3D bulk systems are performed by using option BAND-STR in the running options and define the directions you want the bands as follows for 2 directions in the BZ:

DIRECNO=     2
DIRECDEF     (normalized)                     

50
1.0	0.0	0.5		0.0	0.0	0.0				w
0.0	0.0	0.0		0.0	0.0	0.0				gamma
50
0.0	0.0	0.0		0.0	0.0	0.0				gamma
0.5	0.0	0.0		0.0	0.0	0.0				x

The output is a 'bandstructure.data' file that can be further used as input in the small utility bandplot.f in the /UTIL directory to obtain the bands $E(\mathbf{k})$.