ABINIT Discussion Forums

Hello,
i wana calculate ground state of bifeo3,when i don't use 'spgroup'i get space group (p1) and this is wrong and when i use spgroup(161)for bibeo3.there is warning and error like this:
input file:
nsppol 2
nspden 2
nspinor 1
spinat 0 0 1
0 0 -1
0 0 0
0 0 0
nstep 50
ecut 15
iscf 3
toldfe 1.0d-12
nband 40
occopt 1
natom 3
ntypat 3
typat 1 2 3
znucl 83 26 8
xangst 0.00000 0.00000 0.00000
5.58132 5.58132 3.06223
5.04835 3.81578 1.64442
acell 5.58132 5.58132 13.87698
angdeg 3*60 ngkpt 2 2 2
nshiftk 1
shiftk 0.5 0.5 0.5.
WARNING and ERROR:
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 5 to atom number 2 of typat 2
gives tratom= -1.2326E-32 -1.2326E-32 -2.7880E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
1 1 0
uble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 3 of typat 3
gives tratom= -1.2000E-02 4.3100E-01 9.5420E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 1 0
-1 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.0000000
The nearest coordinate differs by -4.550E-01 4.190E-01 0.000E+00
for indsym(nearest atom)= 3

This indicates that when symatm attempts to find atoms symmetrically
related to a given atom, the nearest candidate is further away than some
tolerance. Should check atomic coordinates and symmetry group input data.
symatm : 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.mina
thankyou very much,please answer me.

I think I can take a stab at this one. Try using either more decimal points in your xangst, or xred. The symmetry finder is very strict, and requires (I think) 10 decimal points in order to consider points symetrically equivalent. Try xred instead