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<div class="moz-cite-prefix">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 [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/limitations/">http://www.wien2k.at/reg_user/limitations/</a> ].<br>
<br>
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 [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08031.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08031.html</a>
], and you could try the shifting of k-vectors trick [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08217.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08217.html</a>
].<br>
<br>
On 8/13/2015 3:23 AM, 남태식 wrote:<br>
</div>
<blockquote cite="mid:1439457825249.60615.postech@postech.ac.kr"
type="cite">
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<span style="font-family: Dotum; font-size: small;">Hi. I'm
using WIEN2k_14.2 version and have probelm on irrep
(irreducible representation) calculation.</span><!-- body temp -->
<div><span style="font-family: Dotum; font-size: small;">My
system is CeFe2Al10 with spacegroup #63 (Cmcm).</span></div>
<div><span style="font-family: Dotum; font-size: small;">I
implemented scf cycle, with spin-orbit coupling (init_lapw
and initso_lapw) & spin non-polarized, and plotted band
with bandpath </span><span style="font-family: Dotum;
font-size: small;">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</span><span style="font-family: Dotum;
font-size: small;"> gives the result like below in </span><span
style="font-family: Dotum; font-size: small;">case.outputirso_1
file</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div>
<div><span style="font-family: Dotum; font-size: small;">********************************************************************************</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;">knum
= 1 kname= Z</span></div>
<div><span style="font-family: Dotum; font-size: small;">k =
0.000000 0.000000 0.500000</span></div>
<div><span sty!="" le="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;">
The point group is D2h</span></div>
<div><span style="font-family: Dotum; font-size: small;">
8 symmetry operations in 8 classes</span></div>
<div><span style="font-family: Dotum; font-size: small;">
Table 23 on page 39 in Koster et al [7]</span></div>
<div><span style="font-family: Dotum; font-size: small;">
Table 31.4 on page 247 in Altmann et al [8]</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;">
E C2 C2` C2" I IC2 IC2` IC2"</span></div>
<div><span style="font-family: Dotum; font-size: small;">
& nbsp;G1+ A1g 1 1 1 &! nbsp; 1
1 1 1 1</span></div>
<div><span style="font-family: Dotum; font-size: small;">
G2+ B3g 1 -1 1 -1 1 -1 1 -1</span></div>
<div><span style="font-family: Dotum; font-size: small;">
G3+ B1g 1 1 -1 -1 1 1 -1 -1</span></div>
<div><span style="font-family: Dotum; font-size: small;">
G4+ B2g 1 -1 -1 1 1 -1 -1 1</span></div>
<div><span style="font-family: Dotum; font-size: small;">
G1- A1u 1 1 1 1 -1 -1 ! -1 -1</span></div>
<div><span style="font-family: Dotum; font-size: small;">
G2- B3u 1 -1 1 -1 -1 1 -1 1</span></div>
<div><span style="font-family: Dotum; font-size: small;">
G3- B1u 1 1 -1 -1 -1 -1 1 1</span></div>
<div><span style="font-family: Dotum; font-size: small;">
G4- B2u 1 -1 -1 1 -1 1 1 -1</span></div>
<div><span style="font-family: Dotum; font-size: small;">
--------------------------------------------------------</span></div>
<div><span style="font-family: Dotum; font-size: small;">
G5+ E1/2g 2 0 0 0 2 ! ; 0 0
0</span></div>
<div><span style="font-family: Dotum; font-size: small;">
G5- E1/2u 2 0 0 0 -2 0 0 0</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;">
labeling of IRs can change due to choice of</span></div>
<div><span style="font-family: Dotum; font-size: small;">
symmetry axes: G2 <-> G3 <-> G4</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;">
Non-symmorphic crystal and k-point at the BZ surface:</span></div>
<div><span style="font-family: Dotum; font-size: small;">
IR of the space group for this k-point cannot simpl! e</span></div>
<div><span style="font-family: Dotum; font-size: small;">
be expressed as IR of the corresponding point group</span></div>
<div><span style="font-family: Dotum; font-size: small;">
times a phase factor, since exp(-i*k(Ri*tj-tj)) not 1</span></div>
<div><span style="font-family: Dotum; font-size: small;">
for all pair of {Ri|ti} and {Rj|tj}.</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;">
WILL BE IMPLEMENTED</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;">*********
**************************************************************!
*********</span></div>
</div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div>When I take <span style="font-family: Dotum; font-size:
small;">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 (</span><span
style="font-family: Dotum; font-size: small;">Z-R-S-GAMMA-Z-T-Y-GAMMA</span><span
style="font-family: Dotum; font-size: small;">) although the
parity or irrep result </span><span style="font-family:
Dotum; font-size: small;">implemented on symmetric point</span><span
style="font-family: Dotum; font-size: small;"> shouldn't
depend on the bandpath. Isn't the latest version of WIEN2k
can't implement irrep calculation on </span><span
style="font-family: Dotum; font-size: small;">Non-symmorphic
crystal? Is this structre n</span><span style="font-family:
Dotum; font-size: small;">on-symmorphic crystal?
Importantly, w</span><span st!="" yle="font-family: Dotum;
font-size: small;">hy this discrepancy in irrep result
happens between two different bandpaths?</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;">Many
thanks!</span></div>
<div><span style="font-family: Dotum; font-size: small;"><br>
</span></div>
<div><span style="font-family: Dotum; font-size: small;">Nam</span></div>
</div>
</blockquote>
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