how to calculate band structure of GaN

Posted on : May 05, 2007 (Sat) 00:47:56

by H.BOUDA

Hello for all users of the machikaneyama code
i try to run the program with calctype=spc
....


# natm
4
0.00000 0.00000 0.0000 Ga
0.66667 0.33333 0.5000 Ga
0.00000 0.00000 0.3750 N
0.66667 0.33333 0.8750 N
and i use this k-point
0.0 0.0 0.0
0.0 0.0 0.5
0.00000000 0.12500000 0.12500000
0.00000000 0.15000000 0.15000000
0.00000000 0.17500000 0.17500000
0.00000000 0.20000000 0.20000000
0.00000000 0.22500000 0.22500000
0.00000000 0.25000000 0.25000000
0.00000000 0.27500000 0.27500000
0.00000000 0.30000000 0.30000000
0.00000000 0.32500000 0.32500000
0.00000000 0.35000000 0.35000000
0.00000000 0.37500000 0.37500000
0.00000000 0.40000000 0.40000000
0.00000000 0.42500000 0.42500000
0.00000000 0.45000000 0.45000000
0.00000000 0.47500000 0.47500000
0.00000000 0.50000000 0.50000000
############################# end #######################
>are those k-pointe correct for bravais type=hcp (GaN)?
>if no please can you guve my the write input
thank you BOUDA