`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 andinitso_lapw) & spin non-polarized, and plotted band with bandpathZ-R-S-GAMMA-Z-T-Y-GAMMA. When I tried to ! compile irrep calculationby x -irrep -so -p command (I implemented with parallel job), some ofthe symmetric points-Z,R,T gives the result like below incase.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 noresult like this one in R,Z,T point. I wonder why I have this kind ofresult in certain bandpath (Z-R-S-GAMMA-Z-T-Y-GAMMA) although theparity or irrep result implemented on symmetric point shouldn't dependon the bandpath. Isn't the latest version of WIEN2k can't implementirrep calculation on Non-symmorphic crystal? Is this structrenon-symmorphic crystal? Importantly, why this discrepancy in irrepresult happens between two different bandpaths?Many thanks! Nam

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