[Wien] A tiny question about the direction of external magnetic field in case.inorb

[delamora]

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-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peng Bingrui <pengbingrui26 at outlook.com>
Enviado: jueves, 27 de julio de 2017 10:36:29 p. m.
Para: wien at 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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