ABINIT Discussion Forums

Hello,
i am computing born effective charge by berry phase polarization.i use spgroup 161 and spgaxor 2 for rhombohedral FeTiO3 with two unit of FeTiO3 in unit cell (10 atoms) but i have an error.wolud you please guide me?
my input file:
ndtset 3
jdtset 1 2 3
xred1 0.000000000 0.000000000 0.000000000

0.231000006 0.231000006 0.231000006
0.398999989 0.541000009 0.945999980
xred2 0.010000000 0.000000000 0.000000000

0.231000006 0.231000006 0.231000006

0.398999989 0.541000009 0.945999980

xred3 -0.010000000 0.000000000 0.000000000

0.231000006 0.231000006 0.231000006

0.398999989 0.541000009 0.945999980

acell 3*6.20 angstrom
angdeg 60.180 60.180 60.180
spgroup 161
spgaxor 2
natrd 3
natom 10
ntypat 3
znucl 26 22 8
typat 1 2 3
ixc 1
iscf 7
nstep 100
ecut 35
ecutsm 0.5
dilatmx 1.05
ngkpt 6 6 6
nshiftk 1
shiftk 0.5 0.5 0.5
toldfe 1.0d-12
berryopt -1
rfdir 1 1 1
diemac 2.5
nbdbuf 0
usepawu 1
lpawu 2 -1 -1
upawu 4.0 0.0 0.0 ev
jpawu 1.0 0.0 0.0 ev
my ERROR:
fillcell : ERROR -
The number of atoms obtained from symmetries, 14
is greater than the input number of atoms, natom= 10
This is not allowed.
Action : modify natom or the symmetry data in the input file.
Best regards.
Mina.

Hello,
i am sorry, i have written typat in correct an it is typat= 1 1 2 2 3 3 3 3 3 3. but i have that error again.Thank you for your attention.
Mina.

Hello Mina,
It seems I got the same troubles, but

mina wrote:Hello,
i am sorry, i have written typat in correct an it is typat= 1 1 2 2 3 3 3 3 3 3. but i have that error again.Thank you for your attention.
Mina.

I think that typat should be consistent with xred and natrd, so the first were more correct.
viewtopic.php?f=8&t=843&p=2583&hilit=fillcell#p2583

Best wishes,
Leon

[code][/code]
Dear mima,

Last time when I deal with V2O5, I also countered this kind of problem. I solved this problem by changing the sequence of x, y, z in the xred and acell (e.g. the first I used the sequence of x, y, z , and then I changed to x, z, y and problem solved.). I don't know why but you may have a try. I'm not sure whether this will solve your problem or not

good luck

Shiyun