ABINIT Discussion Forums

Greetings everyone,

I would like to initialize tio2 which has the rutile structure. I am aware of two different ways to initialize the geometry of rutile. The first goes like this:
brvltt -1
natom 6
natrd 2
spgroup 136
ntypat 2
typat 1 2
acell 4.59373 4.59373 2.95812 Angstrom
angdeg 90 90 90
xred 0.00000 0.00000 0.00000
0.30530 0.30530 0.00000

The second goes like this
natom 2
ntypat 2
typat 1 2
acell 4.59373 4.59373 2.95812 Angstrom
rprim -0.5 0.5 0.5
0.5 -0.5 0.5
0.5 0.5 -0.5
xred 0.00000 0.00000 0.00000
0.30530 0.30530 0.00000

The first way would give the correct space group but the second way would give the space group of #8 which is a face centered monoclinic. I could previously initialize a rock salt structure with sapce group 225 similar to the second way, i.e without evoking the spgroup and brvltt variables and initializing rprim according to fcc, so I was wondering if there is a way to do so with bcc?

Thank you.