[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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