Page 1 of 1

ERROR:fillcell: the number of atoms

Posted: Tue Sep 27, 2011 7:14 am
by mina
Hello,
i am computing the born effective charge from berry phase polarization. i have FeTiO3 rhombohedral that contain 2 unit FeTiO3.but i have an error.
would you please help me to solve this error?
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 1 2 2 3 3 3 3 3 3
ixc 11
iscf 17
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
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.