If you know the space group number N, set variable "space_group=N", then
set "nat" to the number of wyckoff positions (not of atoms), then
provide atomic positions as follows
ATOMIC_POSITIONS crystal_sg
X 4c y
where X=your atomic symbol, y=the value of parameter "y".
Paolo
On 09/03/2023
Usually, if there is x-ray data on single crystals, the wyckoff positions are
given there. Alternatively, one can use evolutionary algorithms such as USPEX
to generate stable structures but this could be time consuming.
Cheers,
Vahid
Vahid Askarpour
Department of physics and atmospheric
Good morning all,
Is there anyone have worked with orthorhombic cell?
I want to define the unit cell for orthorhombic with 4 atoms:(0,y,1/4),(0,-y,
3/4), (1/2, y+1/2, 1/4) and (-1/2, -y+1/2, 3/4).
With wyckoff position (4c).
I don’t have idea how define y.
Do you have suggestions ?
Thank you
