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Dear users,</div>
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I am trying to extract irreducible representation of eigenvalues. I have obtained the case.outputirso and case.irrepso files. But I am not sure if I understood these files correctly. The Ci point group has two irreducible representations as listed in the file
but many of the eigenstates are labelled by "??". Am I doing anything wrong?<span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"> The bands 105 -108 are </span><span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">four-fold
degenerate with irrep of the double group G2+, G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what are the complex numbers under operators E and I? </span></div>
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Case. outputirso:</div>
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<span> The point group is Ci<br>
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<div> 2 symmetry operations in 2 classes<br>
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<div> Table 6 on page 32 in Koster et al [7]<br>
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<div> Table 11.4 on page 138 in Altmann et al [8]<br>
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<div> E I
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<div> G1+ A1g 1 1<br>
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<div> G1- A1u 1 -1<br>
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<div> --------------------<br>
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<div> G2+ A1/2g 1 1<br>
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<div> G2- A1/2u 1 -1<br>
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<div>class, symmetry ops, exp(-i*k*taui)<br>
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<div> E 2 (+1.00 0.00i)<br>
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<div> I 1 (+1.00 0.00i)<br>
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<div>bnd ndg eigval E I<br>
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<div> 1 2 -4.675588 1.99+0.00i -1.99-0.00i ??<br>
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<div> 3 2 -4.675572 1.99-0.00i 1.99-0.00i ??<br>
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<div> 5 2 -4.674606 1.98-0.00i -1.98+0.00i ??<br>
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<span></span>...</div>
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...</div>
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<span> 97 4 -4.261267 3.97+0.00i -0.00-0.00i ??<br>
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<div>101 4 -4.261167 3.99-0.00i 0.01+0.00i ??<br>
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<div>105 4 -4.260795 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2-<br>
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<div>109 4 -4.259344 3.99-0.00i 0.00+0.00i ??<br>
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<div>113 4 -4.258747 4.00+0.00i 0.00-0.00i =G2+ + G2+ + G2- + G2-<br>
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<div>117 4 -4.258715 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2-<br>
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<div>121 4 -2.333313 3.90-0.00i -0.01-0.00i ??<br>
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<div>125 4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-<br>
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<div>129 4 -2.332321 3.93+0.00i -0.02+0.00i ??<br>
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<div>The corresponding bands in the case.irrepso file:</div>
<div>....</div>
<div><span> 104 4 -4.261165 0 0 0 0 0 0 0 0<br>
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<div> 105 4 -4.260795 2 1 2 1 -2 1 -2 1<br>
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<div> 106 4 -4.260795 2 1 2 1 -2 1 -2 1<br>
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<div> 107 4 -4.260791 2 1 2 1 -2 1 -2 1<br>
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<div> 108 4 -4.260791 2 1 2 1 -2 1 -2 1<br>
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<div> 109 4 -4.259344 0 0 0 0 0 0 0 0<br>
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<div> 110 4 -4.259344 0 0 0 0 0 0 0 0<br>
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<span></span>....</div>
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<div>What are the numbers in column 4-7?</div>
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<div>Thanks,</div>
<div>Fhokrul</div>
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