Yes, the "WILL BE IMPLEMENTED" message in your email seems to clearly
indicate that the more complicated group theory is still not implemented
in WIEN2k 14.2 [ http://www.wien2k.at/reg_user/limitations/ ].
For a non-spin polarized calculation with spin-orbit, I think you can
still find whether it is non-symmorphic or not by checking the
case.outputs file since the symmetry is not changed in the struct file
by initso [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08031.html
], and you could try the shifting of k-vectors trick [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08217.html
].
On 8/13/2015 3:23 AM, 남태식 wrote:
Hi. I'm using WIEN2k_14.2 version and have probelm on irrep
(irreducible representation) calculation.
My system is CeFe2Al10 with spacegroup #63 (Cmcm).
I implemented scf cycle, with spin-orbit coupling (init_lapw and
initso_lapw) & spin non-polarized, and plotted band with bandpath
Z-R-S-GAMMA-Z-T-Y-GAMMA. When I tried to ! compile irrep calculation
by x -irrep -so -p command (I implemented with parallel job), some of
the symmetric points-Z,R,T gives the result like below in
case.outputirso_1 file
********************************************************************************
knum = 1 kname= Z
k = 0.000000 0.000000 0.500000
The point group is D2h
8 symmetry operations in 8 classes
Table 23 on page 39 in Koster et al [7]
Table 31.4 on page 247 in Altmann et al [8]
E C2 C2` C2" I IC2 IC2` IC2"
& nbsp;G1+ A1g 1 1 1 &! nbsp; 1 1 1 1 1
G2+ B3g 1 -1 1 -1 1 -1 1 -1
G3+ B1g 1 1 -1 -1 1 1 -1 -1
G4+ B2g 1 -1 -1 1 1 -1 -1 1
G1- A1u 1 1 1 1 -1 -1 ! -1 -1
G2- B3u 1 -1 1 -1 -1 1 -1 1
G3- B1u 1 1 -1 -1 -1 -1 1 1
G4- B2u 1 -1 -1 1 -1 1 1 -1
--------------------------------------------------------
G5+ E1/2g 2 0 0 0 2 ! ; 0 0 0
G5- E1/2u 2 0 0 0 -2 0 0 0
labeling of IRs can change due to choice of
symmetry axes: G2 <-> G3 <-> G4
Non-symmorphic crystal and k-point at the BZ surface:
IR of the space group for this k-point cannot simpl! e
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
*********
**************************************************************! *********
When I take GAMMA-Y-F0-S-GAMMA-Z-T-G0-R-Z bandpath, there was no
result like this one in R,Z,T point. I wonder why I have this kind of
result in certain bandpath (Z-R-S-GAMMA-Z-T-Y-GAMMA) although the
parity or irrep result implemented on symmetric point shouldn't depend
on the bandpath. Isn't the latest version of WIEN2k can't implement
irrep calculation on Non-symmorphic crystal? Is this structre
non-symmorphic crystal? Importantly, why this discrepancy in irrep
result happens between two different bandpaths?
Many thanks!
Nam
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