Dear All,<div>I am calculating the bandstructure of TlBiTe2 with spin-orbit coupling (struct file below). I am trying to calculate the irreducible representation that each band belongs to and find its character.</div><div>
<br></div><div>The "x spaghetti" calculation has a problem along specific parts of the Brillouin zone in that it is not able to calculate them. When I try to calculate the band structure along the reciprocal co-ordinates:</div>
<div><br></div><div> 0.0 0.0 0.0 (Gamma point)</div><div> 0.5 0.0 0.0</div><div> 0.5 0.0 0.5</div><div> 0.0 0.0 0.0 (back to Gamma)</div><div><br></div><div>I get the following output from "x spaghetti" :</div>
<div>-----------------------------------------------------------------</div><div><div>number of k-points read in case.vector= 201</div><div> here 67 C2h</div><div>SPAGH END</div><div>0.222u 0.149s 0:00.37 97.2%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+0io 0pf+0w</div>
</div><div>-----------------------------------------------------------------</div><div><br></div><div>After this, the spaghetti cannot be calculated.</div><div>So there appears to be a problem a k point 67, belonging to the irreducible representation C2h.</div>
<div>Any ideas why I am having this problem? Any ideas how to solve this? Can I provide more information? I have searched the archives of this forum with vanishing success.</div><div><br></div><div>Many thanks</div><div>II</div>
<div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><div>blebleble </div>
<div>R LATTICE,NONEQUIV.ATOMS: 3166_R-3m </div><div>MODE OF CALC=RELA unit=bohr </div><div> 8.554151 8.554151 43.685994 90.000000 90.000000120.000000 </div>
<div>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 4</div><div>Tl1+ NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0 </div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000</div><div> MULT= 1 ISPLIT= 4</div>
<div>Bi3+ NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 </div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div>
<div>ATOM -3: X=0.75000000 Y=0.75000000 Z=0.75000000</div><div> MULT= 2 ISPLIT= 4</div><div> -3: X=0.25000000 Y=0.25000000 Z=0.25000000</div><div>Te2- NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 52.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div> 12 NUMBER OF SYMMETRY OPERATIONS</div>
<div>-1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 1</div><div>-1 0 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 0-1 0 0.00000000</div><div> 2</div><div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 3</div><div> 0 0-1 0.00000000</div><div>-1 0 0 0.00000000</div><div> 0-1 0 0.00000000</div><div> 4</div><div> 0-1 0 0.00000000</div><div> 0 0-1 0.00000000</div>
<div>-1 0 0 0.00000000</div><div> 5</div><div> 0 0-1 0.00000000</div><div> 0-1 0 0.00000000</div><div>-1 0 0 0.00000000</div><div> 6</div><div> 0 0 1 0.00000000</div><div> 0 1 0 0.00000000</div><div> 1 0 0 0.00000000</div>
<div> 7</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 8</div><div> 0 0 1 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 9</div>
<div> 0 1 0 0.00000000</div><div> 1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 10</div><div> 1 0 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 0 1 0 0.00000000</div><div> 11</div><div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 12</div></div><div><br></div>