Hello!
I’m trying to determine the Hubbard U value of Co in space group 194. I’ve been following the tutorial that the ABINIT site has, and I’ve been getting Warnings about “Trouble finding symmetrically equivalent atoms”. A sample of these warnings is:
— !WARNING
src_file: m_symtk.F90
src_line: 1959
message: |
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 24 to atom number 2 of typat 1
gives tratom= -1.0000E+00 -6.6667E-01 -7.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
…
The inverse symmetry matrix is -1 -1 0
0 1 0
0 0 -1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.0000000
The nearest coordinate differs by 2.220E-16 1.110E-16 -5.000E-01
for indsym(nearest atom)= 2
symatm: maximum (delta t)= 5.00000E-01 is larger than tol= 1.0000E-08
Then it throws the following error:
— !ERROR
src_file: m_symtk.F90
src_line: 2014
mpi_rank: 0
message: |
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.
…
I’m trying to figure out what may be wrong with my input file, and as I’m a new user, I can’t upload files right now. So, below is a paste from the input file:
#Unit Cell
acell 2.456 2.456 3.878 angstroms
angdeg 90 90 120
chkprim 0
rprim 1.0 0.0 0.0
-0.5 0.86602540378 0.0
0.0 0.0 1.0
nsppol 2
#Definition of the atom types
ntypat 1
znucl 27
#Definition of the atoms
natom 2
typat 2*1 # atomic types
xred
1/3 2/3 1/4
2/2 1/3 3/4
ecut 25
pawecutdg 60
nband 34
#Definition of the k-point grid
kptopt 1
ngkpt 8 8 8
nshiftk 1
shiftk 0.0 0.0 0.5
#Smearing
occopt 7
tsmear 0.05 eV
#DFT+U
usepawu 1
lpawu 2
nsym 24
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
pawujat 1
pawujv 0.01 eV
macro_uj 1
#Only to accelerate test
irdwfk 1
tolvrs 10d-9
#Save disk space
prteig 0
prtwf 0
prtden 0
Thank you for your help!!