[Wien] struct from sgroup

[Peter Blaha]

There's no need to put the symmetry operations in by hand.
If you don't want to follow sgroups suggestions because it may rotate 
your cell into some standard, but unwanted way, you can neglect the 
changes suggested by sgroup. (But please, check the number of symmetry 
operations).
The program after sgroup, symmetry, generates also symmetry operations 
WITHOUT any change of the unit cell or the multiplicities. Please check 
carefully the case.outputs file for any warnings or errors !!! and make 
sure that the number of symmetry operations is identical to 
case.outputsgroup.

Hong Jiang schrieb:
> 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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