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

2015-08-17 Thread 남태식
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

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

2015-08-13 Thread Gavin Abo
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