Re: [Wien] question on irrep (irreducible representation)calculation

Since I'm interested in the parity(+/-) on the high symmetric points, shifting k-vectors arbitrarily from those points will not gonna help in my case. I checked the structure by grep PGBSYM *, and turns out that it is a nonsymmorphic structure. Can you give me another idea/trick to

[Wien] question on irrep (irreducible representation) calculation

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 and initso_lapw) spin non-polarized, and plotted band

[Wien] question on irrep (irreducible representation) calculation

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 and initso_lapw) spin non-polarized, and plotted band

Re: [Wien] question on irrep (irreducible representation) calculation

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