<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>    <div id="mailBodyContentDiv" style="width:100%">                                            

<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>

<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;">       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   &nbsp!
 ; 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><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>


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