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Hi Prof. Blaha,</div>
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I think the problem is probably with RLO orbitals. If I initialize spin-orbit without RLO then I get correct irrep. It works for both Wien2k_18.2 and 19.2. </div>
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Thanks,</div>
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Fhokrul</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Monday, June 22, 2020 8:44 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Irrep output file</font>
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<div class="PlainText">I don't know where the problem is.<br>
<br>
I used your struct file, initialized and did a non-scf<br>
<br>
x lapw0<br>
x lapw1 -band<br>
x lapwso<br>
x irrep -so<br>
<br>
There are no problems in outputirso. All irreps could be found, but <br>
please note, this is NOT scf !<br>
<br>
knum = 1 kname= Z<br>
k = 0.000000 0.000000 0.500000<br>
<br>
The point group is Ci<br>
....<br>
bnd ndg eigval E I<br>
1 2 -4.585464 2.00+0.00i 2.00+0.00i =G2+ + G2+<br>
3 2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2-<br>
5 2 -4.585388 2.00+0.00i 2.00+0.00i =G2+ + G2+<br>
7 2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2-<br>
9 2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2-<br>
<br>
97 2 -4.173640 2.00-0.00i 2.00-0.00i =G2+ + G2+<br>
99 2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2-<br>
101 2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2-<br>
103 2 -4.173567 2.00-0.00i 2.00-0.00i =G2+ + G2+<br>
105 2 -4.173461 2.00-0.00i 2.00-0.00i =G2+ + G2+<br>
107 2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2-<br>
109 2 -4.172885 2.00+0.00i 2.00-0.00i =G2+ + G2+<br>
111 2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2-<br>
113 2 -4.172846 2.00+0.00i 2.00+0.00i =G2+ + G2+<br>
115 2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2-<br>
117 2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2-<br>
119 2 -4.172669 2.00+0.00i 2.00+0.00i =G2+ + G2+<br>
121 2 -2.391230 2.00-0.00i 2.00-0.00i =G2+ + G2+<br>
123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2-<br>
125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+<br>
127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2-<br>
<br>
<br>
Maybe update to the most recent WIEN2k version.<br>
<br>
Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:<br>
> Dear users,<br>
> <br>
> I am trying to extract irreducible representation of eigenvalues. I have <br>
> obtained the case.outputirso and case.irrepso files. But I am not sure <br>
> if I understood these files correctly. The Ci point group has two <br>
> irreducible representations as listed in the file but many of the <br>
> eigenstates are labelled by "??". Am I doing anything wrong? The bands <br>
> 105 -108 are four-fold degenerate with irrep of the double group G2+, <br>
> G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what <br>
> are the complex numbers under operators E and I?<br>
> <br>
> <br>
> Case. outputirso:<br>
> <br>
> The point group is Ci<br>
> 2 symmetry operations in 2 classes<br>
> Table 6 on page 32 in Koster et al [7]<br>
> Table 11.4 on page 138 in Altmann et al [8]<br>
> <br>
> E I<br>
> G1+ A1g 1 1<br>
> G1- A1u 1 -1<br>
> --------------------<br>
> G2+ A1/2g 1 1<br>
> G2- A1/2u 1 -1<br>
> <br>
> <br>
> class, symmetry ops, exp(-i*k*taui)<br>
> E 2 (+1.00 0.00i)<br>
> I 1 (+1.00 0.00i)<br>
> <br>
> bnd ndg eigval E I<br>
> 1 2 -4.675588 1.99+0.00i -1.99-0.00i ??<br>
> 3 2 -4.675572 1.99-0.00i 1.99-0.00i ??<br>
> 5 2 -4.674606 1.98-0.00i -1.98+0.00i ??<br>
> ...<br>
> ...<br>
> 97 4 -4.261267 3.97+0.00i -0.00-0.00i ??<br>
> 101 4 -4.261167 3.99-0.00i 0.01+0.00i ??<br>
> 105 4 -4.260795 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2-<br>
> 109 4 -4.259344 3.99-0.00i 0.00+0.00i ??<br>
> 113 4 -4.258747 4.00+0.00i 0.00-0.00i =G2+ + G2+ + G2- + G2-<br>
> 117 4 -4.258715 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2-<br>
> 121 4 -2.333313 3.90-0.00i -0.01-0.00i ??<br>
> 125 4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-<br>
> 129 4 -2.332321 3.93+0.00i -0.02+0.00i ??<br>
> <br>
> The corresponding bands in the case.irrepso file:<br>
> ....<br>
> 104 4 -4.261165 0 0 0 0 0 0 0 0<br>
> 105 4 -4.260795 2 1 2 1 -2 1 -2 1<br>
> 106 4 -4.260795 2 1 2 1 -2 1 -2 1<br>
> 107 4 -4.260791 2 1 2 1 -2 1 -2 1<br>
> 108 4 -4.260791 2 1 2 1 -2 1 -2 1<br>
> 109 4 -4.259344 0 0 0 0 0 0 0 0<br>
> 110 4 -4.259344 0 0 0 0 0 0 0 0<br>
> ....<br>
> <br>
> What are the numbers in column 4-7?<br>
> <br>
> Thanks,<br>
> Fhokrul<br>
> <br>
> <br>
> _______________________________________________<br>
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> <br>
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
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A-1060 Vienna<br>
Austria<br>
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