[Pw_forum] Wrong Symmetry

[Paolo Giannozzi]

>                        A = 10.117,
>                        space_group = 206
> ATOMIC_POSITIONS crystal_sg
>    In1      0.250   0.250    0.250
>    In2      0.467   0.000    0.255
>     O1      0.391   0.154    0.382

bixbyite?

In1 8b
In2 24d x
O1  x y z
(in newer versions, O1 48f x y z)
Replace x,y,z with whatever applies. Or, find the obvious error in
your data (the code works also with your syntax, provided input
positions are correct).

> My output is giving symmetry which is not making any sense to me. I have
> just pasted here initial outpu also it is giving 52 atom unit cell actually
> it is 92 atom unitcell.

92? 48f+24d+8b=80 in the simple cubic cell, 40 in the bcc cell

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222