[Wien] Irrep output file
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Jun 22 10:44:21 CEST 2020
I don't know where the problem is.
I used your struct file, initialized and did a non-scf
x lapw0
x lapw1 -band
x lapwso
x irrep -so
There are no problems in outputirso. All irreps could be found, but
please note, this is NOT scf !
knum = 1 kname= Z
k = 0.000000 0.000000 0.500000
The point group is Ci
....
bnd ndg eigval E I
1 2 -4.585464 2.00+0.00i 2.00+0.00i =G2+ + G2+
3 2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2-
5 2 -4.585388 2.00+0.00i 2.00+0.00i =G2+ + G2+
7 2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2-
9 2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2-
97 2 -4.173640 2.00-0.00i 2.00-0.00i =G2+ + G2+
99 2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2-
101 2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2-
103 2 -4.173567 2.00-0.00i 2.00-0.00i =G2+ + G2+
105 2 -4.173461 2.00-0.00i 2.00-0.00i =G2+ + G2+
107 2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2-
109 2 -4.172885 2.00+0.00i 2.00-0.00i =G2+ + G2+
111 2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2-
113 2 -4.172846 2.00+0.00i 2.00+0.00i =G2+ + G2+
115 2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2-
117 2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2-
119 2 -4.172669 2.00+0.00i 2.00+0.00i =G2+ + G2+
121 2 -2.391230 2.00-0.00i 2.00-0.00i =G2+ + G2+
123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2-
125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+
127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2-
Maybe update to the most recent WIEN2k version.
Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam:
> Dear users,
>
> 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? The bands
> 105 -108 are 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?
>
>
> Case. outputirso:
>
> The point group is Ci
> 2 symmetry operations in 2 classes
> Table 6 on page 32 in Koster et al [7]
> Table 11.4 on page 138 in Altmann et al [8]
>
> E I
> G1+ A1g 1 1
> G1- A1u 1 -1
> --------------------
> G2+ A1/2g 1 1
> G2- A1/2u 1 -1
>
>
> class, symmetry ops, exp(-i*k*taui)
> E 2 (+1.00 0.00i)
> I 1 (+1.00 0.00i)
>
> bnd ndg eigval E I
> 1 2 -4.675588 1.99+0.00i -1.99-0.00i ??
> 3 2 -4.675572 1.99-0.00i 1.99-0.00i ??
> 5 2 -4.674606 1.98-0.00i -1.98+0.00i ??
> ...
> ...
> 97 4 -4.261267 3.97+0.00i -0.00-0.00i ??
> 101 4 -4.261167 3.99-0.00i 0.01+0.00i ??
> 105 4 -4.260795 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2-
> 109 4 -4.259344 3.99-0.00i 0.00+0.00i ??
> 113 4 -4.258747 4.00+0.00i 0.00-0.00i =G2+ + G2+ + G2- + G2-
> 117 4 -4.258715 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2-
> 121 4 -2.333313 3.90-0.00i -0.01-0.00i ??
> 125 4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2-
> 129 4 -2.332321 3.93+0.00i -0.02+0.00i ??
>
> The corresponding bands in the case.irrepso file:
> ....
> 104 4 -4.261165 0 0 0 0 0 0 0 0
> 105 4 -4.260795 2 1 2 1 -2 1 -2 1
> 106 4 -4.260795 2 1 2 1 -2 1 -2 1
> 107 4 -4.260791 2 1 2 1 -2 1 -2 1
> 108 4 -4.260791 2 1 2 1 -2 1 -2 1
> 109 4 -4.259344 0 0 0 0 0 0 0 0
> 110 4 -4.259344 0 0 0 0 0 0 0 0
> ....
>
> What are the numbers in column 4-7?
>
> Thanks,
> Fhokrul
>
>
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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