<div>Hi, i've been trying to get the band structure of GaN starting with a little supercell obtained from the SUPERCELL code included in Wien2k. The problem is that i don't know what k-points should be selected to get the correct band structure, because i'm getting a band structure with the symmetry points aligned incorrectly. I've tried selecting the k points with Xcrysden too but i can't get it right. Please help me. Thanks a lot in advance. The supercell was created from a 2 atom cell (F43m, no. 216) and only duplicating the cell parameter in the Z direction. The structure file obtained has 16 atoms and is the following. :
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<div> -------------------------------------------------------<font size="2">
<p>GaNFig </p>
<p>P LATTICE,NONEQUIV.ATOMS: 16 </p>
<p>MODE OF CALC=RELA unit=ang </p>
<p>8.503771 8.503771 17.007542 90.000000 90.000000 90.000000</p>
<p>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>Ga1 NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 31.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>Ga2 NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 31.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>Ga3 NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 31.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>Ga4 NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 31.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -5: X=0.50000000 Y=0.00000000 Z=0.25000000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>Ga5 NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 31.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -6: X=0.50000000 Y=0.00000000 Z=0.75000000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>Ga6 NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 31.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -7: X=0.00000000 Y=0.50000000 Z=0.25000000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>Ga7 NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 31.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -8: X=0.00000000 Y=0.50000000 Z=0.75000000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>Ga8 NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 31.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -9: X=0.25000000 Y=0.25000000 Z=0.12500000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>N 1 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -10: X=0.25000000 Y=0.25000000 Z=0.62500000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>N 2 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -11: X=0.75000000 Y=0.75000000 Z=0.12500000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>N 3 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -12: X=0.75000000 Y=0.75000000 Z=0.62500000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>N 4 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -13: X=0.75000000 Y=0.25000000 Z=0.37500000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>N 5 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -14: X=0.75000000 Y=0.25000000 Z=0.87500000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>N 6 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -15: X=0.25000000 Y=0.75000000 Z=0.37500000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>N 7 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>ATOM -16: X=0.25000000 Y=0.75000000 Z=0.87500000</p>
<p>MULT= 1 ISPLIT= 8</p>
<p>N 8 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 7.0</p>
<p>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</p>
<p>0.0000000 1.0000000 0.0000000</p>
<p>0.0000000 0.0000000 1.0000000</p>
<p>1 NUMBER OF SYMMETRY OPERATIONS</p>
<p>1 0 0 0.0000000</p>
<p>0 1 0 0.0000000</p>
<p>0 0 1 0.0000000</p>
<p>1</p>
<p>------------------------------------------------------------------</p></font></div>