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Hello,
I remember the structure of BaTiO3 is cubic or tetragonal ...
The rprim you give should be FCC case.
And I didn't read your red value.
For cubic try,
acell 3*7.57
(don't give the rprim, default to 100010001)
xred
 0.0000000000    0.0000000000    0.0000000000
 0.5000000000    0.5000000000    0.5000000000
 0.0000000000    0.5000000000    0.5000000000
 0.5000000000    0.0000000000    0.5000000000
 0.5000000000    0.5000000000    0.0000000000

Best regards,
ChiCheng

-----------------------------------
Hi All,
I have an input file for calculation
# BaTiO3 :optimization of the lattice parameter
#convergence with respect to k point.
ndtset 2
getwfk -1
#definition of the occupation numbers
occopt 4
tsmear 0.05
#definition of the k-point grids
kptopt 1
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
ngkpt1   2 2 2
ngkpt2   4 4 4
#definition of the unit cell
acell   3*3.90
rprim   0.0  0.5 0.5
        0.5  0.0 0.5
        0.5  0.5 0.0
#optimization of the lattice parameters
optcell   2
ionmov    3
ntime     10
dilatmx  1.05
ecutsm    0.5
#Definition of the atom types
ntypat   3
znucl    56 22 8
#Definition of the atoms
natom 5
typat 1 2 3 3 3
xred
         
#Exchange-correlation functional
ixc 1
Defnition of the planewave basis set
ecut 45.0
#definiton of the SCF procudure
nstep  20
toldfe  1.0d-6
diemac   12.0
But the code log out 
chkdilatmx: ERROR
The new primitive vectors rprimd are too large with to the old rprimd and the 
accpmpanging dilatmx: this large of unit cell parameters is not allowed by 
the present value  You nee at least dilatmx=6.417E+02


However, I modified the input parameter dilatmx=6.417E+02, but the 
calculation is wrong
by the way, the code can't recognize the space group.
How can I mofified the input parameter and get the result.
Thanks a lot.