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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  !
; 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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