[Wien] same struct led to different result

[Peter Blaha]

If the symmetry programs of WIEN2k makes some suggestions, you should
most likely follow these advice. (I admit that I do NOT follow always
these suggestions, but in this case one must KNOW why and if it is
VALID, eg. because there are equivalent settings and I prefer to work
in a particular setting).

Most likely, at least one of your structures is wrong or invalid or ...

>        I calculated the same structure file with different atom label, and I
> get different result. I calculated the struct file with the symmetry is P1.
> One I labeled part of atoms with number (1,2) the other I labeled all atoms
> with number (1,2,..,34). When I initialized the case, one (part label)
> suggested that it has some symmetry, but I didn't accept its advice. I
> didn't change my struct file. 
> 
>        So I think these two struct file should get the same result. But the
> result (such as DOS, bandstruct..) is different.
> 
>        I want to know why. Please help me, thank you ahead.
> 
>  
> 
>  
> 
> Kongshi
> 
>  
> 
>  
> 
>  
> 
> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------