For band structure analysis,QF
andQI
gives the routes of q-point pass.QI
gives the initial points andQF
gives final points for each route. The number of routes are determined byND
.example (IfND = 3
)
QI = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 QF = 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0