Code: Select all
angdeg 90.000 90.000 90.000
spgroup 139
# Definition of the atom
ntypat 2 # Two types of atoms
znucl 17 80 # Cl and Hg atomic numbers of the structure
natom 2 # There are 2 atoms in a cell
typat 2 1 # Type 1 is Cl, type 2 is Hg
xred # Fractional coordinates
0.0 0.0 0.1147
0.0 0.0 0.3440
rprim 1 0.0 0.0
0.0 1 0.0
0.5 0.5 0.5
scalecart 4.48 4.48 10.9
acell 3*1
but I always get the same error while running abinit:
chkprimit : ERROR -
According to the symmetry finder, the unit cell is
NOT primitive. The multiplicity is 2 .
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),
Please tell me what am I doing wrong? Many thanks in advance!
or set chkprim to 0.