[Wien] Direction of magnetization in case.inso

Roberto Iglesias roberto.iglesias at psi.ch
Fri Nov 10 15:30:56 CET 2006

Dear all

I've got quite a naive question, I'm afraid. I've got a supercell created from a bcc unit cell in which I 
substitute some atoms by an atom of a different kind. After running nn, sgroup and symmetry, it becomes 
rhombohedral, with space group #166, Rm-3m. In StructGen I cans ee the warning "positions must be specified in 
rhombohedral coordinates!", but I think this has already been done by the program itself when I accepted the 
new case.struct file. I end up with initialization, run a regular calculation, found significan forces and 
used mini to relax the internal positions. After relaxing the structure, I want to add spin-orbit. For that, I 
have to write the direction of magnetization in case.inso. According to the UG, this should be given in 
rhombohedral coordinates and not in hexagonal for a R lattice. Since I come from an original bcc system can I 
keep 0. 0. 1. as the direction of the magnetization when applied along the Z axis? If not, what should I write 

Thanks in advance


Roberto Iglesias
High Temperature Materials Project
Laboratory for Materials Behaviour
Nuclear Energy and Safety Department
CH-5232 Villigen PSI
phone: +41 (0)56 310 54 81
fax:   +41 (0)56 310 35 65
e-mail: roberto.iglesias at psi.ch
Internet: www.psi.ch

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