ABINIT Discussion Forums

Dear all
The atomic positions are given in the non-centrosymmetric space group R3m,160 with a hexagonal cell
Taking the Pb at the position 0.0 0.0 0.5
Taking the Zr/Ti at the position 0.0 0.0 0.0+delta_z
Taking the O at the position 1/6+delta_x 0.0 1/6+delta_z
My question is , how can I set in xred input files
This is my input files
# COMMON INPUT DATA

#Definition of the unit cell
acell 10.736 10.736 13.24
angdeg 90 90 120
spgroup 160
spgaxor 2
brvltt 7


#Used for the generation of alchemical pseudoatoms
npsp 4
znucl 82 8 22 40
ntypat 3
ntypalch 1
mixalch 0.4 0.6
ixc 23

#Definition of the atoms
natom 3
typat 1 3 2
xred
0.0000 0.0000 0.5000
0.0000 0.0000 0.0000
0.1666 0.0000 0.1666

log files shown
chkorthsy: ERROR -
The symmetry operation number 2 does not preserve
vector lengths and angles.
The value of the residual is 7.2088E+03.
Action : modify rprim, acell and/or symrel so that
vector lengths and angles are preserved.
Beware, the tolerance on symmetry operations is very small.
-P-0000
-P-0000 leave_new : decision taken to exit ...

Best.
Abdulmutta