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I want to compute total energy of CuInSe2, this my input file
# definition of unit cell
acell 10.92 10.92 21.96
angdeg 90 90 90
#brvltt -1
spgroup 122
chkprim 0
#nsym 0
znucl 29 49 34
nband 36
ntypat 3
natom 3
npsp 3
typat 1 1 2 2 3 3 3 3
xred 0.0000 0.0000 0.0000
0.2500 0.7500 0.5000
0.5000 0.5000 0.0000
0.7500 0.2500 0.5000
0.1250 0.6546 0.7500
0.3454 0.3750 0.2500
0.6250 0.0954 0.7500
0.9046 0.8750 0.2500

#SCF procedure
nstep 20
toldfe 1.0d-7
iscf 7

#Examine multiple cutoff energies
getwfk -1
ecut 50


#Definition of the k-point grids
kptopt 1
nshiftk 1
shiftk 0.00000000E+00 0.00000000E+00 5.0000000E-01
ngkpt 2 2 2
occopt 1

I got this error message in the log file and the calculation stop
symatm.F90:168:WARNING
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 2 of typat 1
gives tratom= 7.5000E-01 -2.5000E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is 0 -1 0
1 0 0
0 0 -1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.0000000
The nearest coordinate differs by 5.000E-01 2.220E-16 0.000E+00
for indsym(nearest atom)= 2

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.F90:168:WARNING
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 1 of typat 1
gives tratom= 5.0000E-01 0.0000E+00 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 1 0
0 0 -1
and the nonsymmorphic transl. tnons = 0.5000000 0.0000000 -0.2500000
The nearest coordinate differs by -5.000E-01 0.000E+00 -2.500E-01
for indsym(nearest atom)= 1

symatm.F90:168:WARNING
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 2 of typat 1
gives tratom= 2.5000E-01 7.5000E-01 -7.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 1 0
0 0 -1
and the nonsymmorphic transl. tnons = 0.5000000 0.0000000 -0.2500000
The nearest coordinate differs by 0.000E+00 0.000E+00 -2.500E-01
for indsym(nearest atom)= 2

symatm.F90:168:WARNING
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 3 to atom number 3 of typat 2
gives tratom= 1.1102E-16 5.0000E-01 -2.5000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 1 0
0 0 -1
and the nonsymmorphic transl. tnons = 0.5000000 0.0000000 -0.2500000
The nearest coordinate differs by -5.000E-01 0.000E+00 -2.500E-01
for indsym(nearest atom)= 3

symatm.F90:168:WARNING
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 4 to atom number 2 of typat 1
gives tratom= -2.5000E-01 -7.5000E-01 5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.0000000 0.0000000
The nearest coordinate differs by 5.000E-01 -5.000E-01 0.000E+00
for indsym(nearest atom)= 2

What correction should i put into my input file to do this calculation.

Hi,

It's not a matter of tolerance; you have missing atoms in the unit cell. AFAIR Cu multiplicity is 4, In is 4 and Se is 8 so there should be a total of 16 atoms -> natom

Kind regards,

Alain

Dear Alain_Jacques,
Thanks alot i will get back to you after the correction .