 span><span style="font-family: Dotum; font-size: small;">depending on the different bandpaths.</span><div><span style="font-family: Dotum; font-size: small;"><br></span></div><div><span style="font-family: Dotum; font-size: small;">Sincerely,</span></div><div><span style="font-family: Dotum; font-size: small;">Nam<br></span><blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">------------ 원본 메일 내용  ------------<br><b>보낸 사람 :</b> "Gavin Abo"<gsabo@crimson.ua.edu><br><b>받는 사람 :</b> "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br><b>메일 제목 :</b> Re: [Wien] question on irrep (irreducible representation)calculation<br><b>보낸 날짜 :</b> Thu, 13 Aug 2015 19:26:49 -0600<br> <p>

</p><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">

<style>                    #mailBodyContentDiv { font-family : Dotum, Verdana, Arial, Helvetica ; background-color: #ffffff;font-size:10pt;}               #mailBodyContentDiv BODY { background-color: #ffffff;}            #mailBodyContentDiv BODY, TD, TH { color: black; font-family: Dotum, Verdana, Arial, Helvetica; font-size: 10pt; }            #mailBodyContentDiv P { margin: 0px; padding:2px;}     </style>

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<style>                    #mailBodyContentDiv { font-family : Dotum, Verdana, Arial, Helvetica ; background-color: #ffffff;font-size:10pt;}               #mailBodyContentDiv BODY { background-color: #ffffff;}            #mailBodyContentDiv BODY, TD, TH { color: black; font-family: Dotum, Verdana, Arial, Helvetica; font-size: 10pt; }            #mailBodyContentDiv P { margin: 0px; padding:2px;}     </style>

<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>

</blockquote>

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