ABINIT Discussion Forums

Hi Every One
I am trying to generate Rock salt like structure with Tellurium atoms occupying Cl position and Ge, Se occupying the Na Positions. Unit cell which I am taking consists of 27 atoms. Positions of 27 atoms is read from xred. After the code is run following error appears in the log file

symatm.F90:221:ERROR
Largest error (above) is so large (0.01) that either input atomic coordinates (xred)
are wrong or space group symmetry data is wrong.
Action : correct your input file.

Input file reads like

#Definition of the unit cell

acell 3*6.02 Angstrom
rprim 1 0 0
0 1 0
0 0 1

#Definition of the atom types
ntypat 3
znucl 32 51 52

#Definition of the atoms

natom 27
typat 3 2 3 2 1 3 1 3 2 3 1 3 3 1 3 2 1 3 3 1 2 3 3 2 2 3 3
xred
0 0 0 #te
0.5 0 0 #sb
0.5 0.5 0 #te
0 0.5 0 #sb
0 0 0.5 #ge
0.5 0 0.5 #te
0.5 0.5 0.5#ge
0 0.5 0.5 #te
0.5 0 1#sb
0.5 0.5 1#te
0 0.5 1#ge
0 0 1#te
0 1 1#te
0.5 1 1#ge
1 0 1#te
0 1 0.5#sb16
0.5 1 0#sb
0 1 0#te
1 0 0#te
1 0.5 0#ge
1 0 0.5#sb
1 0.5 0.5#te
1 1 0 #te
1 1 0.5 #sb
1 0.5 1#sb
0.5 1 0.5#te
1 1 1#te


# Definition of the k-point grids
kptopt 1
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ngkpt 4 4 4
nsym 0
chkprim 0
spgroup 225



# Definition of the plane wave basis set
ndtset 20 # number of datasets
ecut: 5
ecut+ 2.5

ixc 1

# Definition of the SCF procedure
nstep 200
toldfe 1.0d-7
diemac 12.0

Thanks

SSG