[Wien] struct from sgroup

Hong Jiang jiang at fhi-berlin.mpg.de
Tue Nov 11 16:56:21 CET 2008


Dear Wien2k developers and users,
I have a question about "sgroup". When I started from a struct file that 
has been modified by hand, in many cases "sgroup" will change the unit 
cell to a structure that looks very different from the original one and 
does not necessarily seem to be more symmetric. But if I reject this new 
struct file, I will have to take care of the symmetry operation matrices 
in the struct file by hand, which is not a very pleasant situation.

My question is: Assuming my struct file is essentially correct, is it 
possible to use "sgroup" to generate correct symmetry operation 
matrices,  and maybe also local rotation matrices  ***without changing 
the unit cell parameters***? If that is not possible by sgroup, are 
there other ways to do that, except for generating symmetry operations 
by hand?
Thanks a lot in advance!

   Hong


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