The vectors are for the conventional cell not the primitive cell One example is FCC
The lattice vectors for the conventional cell are 1,0,0 0,1,0 0,0,1 but for the primitive cell are 1,1,0 1,0,1 0,1,1 and the program takes the first set ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peng Bingrui <pengbingru...@outlook.com> Enviado: jueves, 27 de julio de 2017 10:36:29 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] A tiny question about the direction of external magnetic field in case.inorb Dear wien2k community I want to confirm the direction of external magnetic field in case.inorb. As the user_guide says, the direction is descripted by using three lattice vectors. My question is that, do the lattice vectors refer to the three lattice vectors in case.struct ? By the way, the system I'm dealing with is with R3m space group, and the three lattice vectors in the case.struct are not for unit cell but for conventional cell. Thank you very much for your attention. Sincerely Yours, Bingrui Peng from the Department of Physics, Nanjing University China
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