subject:"\[Wien\] Few questions about band and Fermi Surface with SOC"

Re: [Wien] Few questions about band and Fermi Surface with SOC

2013-04-26 Thread Peter Blaha

The BZ on the Bilbao server is strange as it does not show a BZ, but a conventional reciprocal lattice unit-cell. The problem with C-centered lattices is that the BZ can look VERY different depending on a,b,c and angle gamma and its shape could be completely different. I think xcrysden is ok.

[Wien] Few questions about band and Fermi Surface with SOC

2013-04-25 Thread 万博

Dear Prof. Blaha and wien2k users, I am doing a calculation with Wien2k_11.1 on BaIrO3 including SOC. The structure of BaIrO3(C2/m, changed to B2/m according to the UG mailinglist) is in the attachment, and I have a few questions about band and 2D Fermi Surface plotting: