Dear Wien2k developers/users,
hi,
i'm trying to calculate the parity of bands at different K-points (with
inclusion of SOC)
I used the script "$irrep -so" but it seems that space group of my system
is non-symmorphic.
also the k-point i'm interested in lies on the edge of 1st BZ
the output is as following:
"
knum = 1 kname= 1
k = 0.500000 0.500000 0.000000
The point group is D4h
16 symmetry operations in 10 classes
Table 40 on page 50 in Koster et al [7]
Table 33.4 on page 258 in Altmann et al [8]
E 2C4 C2 2C2` 2C2" I 2IC4 IC2 2IC2` 2IC2"
G1+ A1g 1 1 1 1 1 1 1 1 1 1
G2+ A2g 1 1 1 -1 -1 1 1 1 -1 -1
G3+ B1g 1 -1 1 1 -1 1 -1 1 1 -1
G4+ B2g 1 -1 1 -1 1 1 -1 1 -1 1
G5+ Eg 2 0 -2 0 0 2 0 -2 0 0
G1- A1u 1 1 1 1 1 -1 -1 -1 -1 -1
G2- A2u 1 1 1 -1 -1 -1 -1 -1 1 1
G3- B1u 1 -1 1 1 -1 -1 1 -1 -1 1
G4- B2u 1 -1 1 -1 1 -1 1 -1 1 -1
G5- Eu 2 0 -2 0 0 -2 0 2 0 0
--------------------------------------------------------------------
G6+ E1/2g 2 /2 0 0 0 2 /2 0 0 0
G7+ E3/2g 2 -/2 0 0 0 2 -/2 0 0 0
G6- E1/2u 2 /2 0 0 0 -2 -/2 0 0 0
G7- E3/2u 2 -/2 0 0 0 -2 /2 0 0 0
labeling of IRs can change due to choice of
symmetry axes: G3 <-> G4
Non-symmorphic crystal and k-point at the BZ surface:
IR of the space group for this k-point cannot simple
be expressed as IR of the corresponding point group
times a phase factor, since exp(-i*k(Ri*tj-tj)) not 1
for all pair of {Ri|ti} and {Rj|tj}.
WILL BE IMPLEMENTED
********************************************************************************
"
i guess now i need some way around this problem.
any help will be highly appreciated.
--
*M. Arshad Farhan*
EMMG, Physics Division
PINSTECH, Islamabad
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