Problem with space group 166 (R-3m)
Posted: Sun Jan 29, 2012 9:34 pm
Hi Abinit users,
All the time when i use this structure and this atomic positions Abinit poster an error message (look below).
Thank you for your help
Mab
----------------------------
natom 2
ntypat 2
znucl 8 29
typat 1 2
acell 8.0 8.0 30.0
spgroup 166
spgaxor 1
spgorig 1
brvltt 7
angdeg 90 90 120
xred
0.0 0.0 0.0
0.0 0.0 1/4
------------------------------
chkprimit : ERROR -
According to the symmetry finder, the unit cell is
NOT primitive. The multiplicity is 3 .
The use of non-primitive unit cells is allowed
only when the input variable chkprim is 0.
Action : either change your unit cell (rprim or angdeg),
or set chkprim to 0.
ABINIT
All the time when i use this structure and this atomic positions Abinit poster an error message (look below).
Thank you for your help
Mab
----------------------------
natom 2
ntypat 2
znucl 8 29
typat 1 2
acell 8.0 8.0 30.0
spgroup 166
spgaxor 1
spgorig 1
brvltt 7
angdeg 90 90 120
xred
0.0 0.0 0.0
0.0 0.0 1/4
------------------------------
chkprimit : ERROR -
According to the symmetry finder, the unit cell is
NOT primitive. The multiplicity is 3 .
The use of non-primitive unit cells is allowed
only when the input variable chkprim is 0.
Action : either change your unit cell (rprim or angdeg),
or set chkprim to 0.
ABINIT