ABINIT Discussion Forums

Dear all,

I'm trying to optimize the pyrite structure of IrO2. However, abinit stops with the following bug:

symspgr : BUG -
The space symmetry operation number 40
is not a (translated) root of unity
Action : contact ABINIT group.

Does anyone know why this happens and how to solve it? I'm using 6.10.2 version on a linux machine. My input file is bellow.

Thank you in advance,

Igor Lukacevic


Input file

#Structural optimisation
#IrO2 - cubic (pyrite) phase

ndtset 2
udtset 1 2

# Set 1 : Internal coordinate optimization

ionmov?1 2 # Use BFGS algorithm for structural optimization
ntime?1 50
optcell?1 0 # Relax only reduced coordinates
tolmxf?1 1.0e-8
natfix?1 4
iatfix?1 1 2 3 4

# Set 2 : Lattice parameter relaxation (including re-optimization of
# internal coordinates)

dilatmx?2 1.05
getxred?2 -1
getwfk?2 -1
ionmov?2 2 # Use BFGS algorithm
ntime?2 50
optcell?2 2 # Fully optimize unit cell geometry, keeping symmetry
tolmxf?2 1.0e-8
strfact?2 100
natfix?2 4
iatfix?2 1 2 3 4

#Definition of the unit cell
#***************************
acell 3*10
spgroup 205
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

#Definition of the atoms and bands
#*********************************
natom 12
# natrd 2
ntypat 2
znucl 77 77 77 77 8 8 8 8 8 8 8 8
typat 1 1 1 1 2 2 2 2 2 2 2 2
xred 0.00 0.00 0.00
0.50 0.00 0.50
0.00 0.50 0.50
0.50 0.50 0.00
0.34 0.34 0.34
0.16 -0.34 0.84
-0.34 0.84 0.16
0.84 0.16 -0.34
-0.34 -0.34 -0.34
0.84 0.34 0.16
0.34 0.16 0.84
0.16 0.84 0.34
nband 44
occopt 1

#XC options
#**********
ixc 1

#Definition of the scf procedure
#*******************************
iscf 7
tolvrs 1.0d-18
nstep 100
diemac 4

#Definition of the plane wave basis and k-point mesh
#***************************************************
ecut:? 2
ecut+? 10
ecutsm 0.5
dilatmx 1.05

ngkpt 3*2
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

#Timing options
#**************
timopt 2

ecut:? 2
ecut+? 10

Your ecut too small to perform geometry optimization and relaxation. Try to start with optimal ecut.

Maybe you should also try to enter your unit cell using spgroup, brvltt, angdeg and chkprim variables - then you should enter only a few coordinates to xred - to understand which of them you can look at *.cif file (e.g. here http://nanocrystallography.research.pdx ... ntry=12651)

Regards.

Nay, it's not that. Something else is amiss here. Also, using brvltt, angdeg, etc. gives the same bug. Thanks for the effort, thou.

Igor L.