ABINIT Discussion Forums

Hello Professor jzwanzig,
i am working on FeTiO3 poperties.i have calculated polarization of it by LDA but when i wanted to calculate polarization by LDA+U i have a bug.would you please read my input file and tell me what i have done wrong?
input file:
xred 0.000000000 0.000000000 0.000000000
0.231000006 0.231000006 0.231000006
0.398999989 0.541000009 0.945999980
acell 3*5.500
angdeg 60.180 60.180 60.180
spgroup 161
spgaxor 2
natrd 3
natom 10
ntypat 3
znucl 26 22 8
typat 1 1 2 2 3 3 3 3 3 3
ixc 11
iscf 17
nstep 100
ecut 25
pawecutdg 35
pawovlp -1.5
ecutsm 0.5
dilatmx 1.05
kptopt 2
ngkpt 6 6 6
nshiftk 1
shiftk 0.5 0.5 0.5
toldfe 1.0d-12
berryopt -1
rfdir 1 1 1
nbdbuf 0
diemac 2.5
usepawu 1
lpawu 2 -1 -1
upawu 2.0 0.0 0.0 ev
jpawu 0.1 0.0 0.0 ev
my BUG:
m_bz_mesh.F90:393:BUG
Not allowed value for kptopt: 2
Action : contact ABINIT group.

Thank you for your kindness.
Best regards.
Mina.

You are using kptopt 2, which uses time reversal symmetry only, but no spatial symmetries. Try it with kptopt 4, which uses only space symmetries but not time reversal. If that doesn't work, try it with kptopt 3, which uses no symmetries at all.