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 w
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 w
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
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 investiga
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