[QE-users] X-CrysDen atomic position error

[Pooja Vyas]

Following is my input file. I obtained the atomic position using X-CrysDen.
But when I run the file it shows me an error message.

Input file:
&control
    calculation = 'scf',
    prefix = '9.1334'
    tstress= .true.
    tprnfor= .true.
    outdir = '/home/userpooja/cao.oct/'
    pseudo_dir = '/home/userpooja/cao.oct/pseudo/'
 /
 &system
    ibrav =  2,
    celldm(1) = 9.1334,
    nat =  27,
    ntyp = 2,
    ecutwfc = 100,
/
&electrons
    mixing_beta = 0.7
 /

ATOMIC_SPECIES

Ca 40.078  Ca.pbe-nsp-van.UPF
O 15.999 O.pbe-van_ak.UPF

ATOMIC_POSITIONS (alat)
Ca 0.5 0.5 0.0
Ca 0.0 0.0 0.0
Ca 0.5 0.0 0.5
Ca 0.0 0.5 0.5
O  0.0 0.0 0.5
O  0.5 0.5 0.5
O  0.0 0.5 0.0
O  0.5 0.0 0.0
Ca 0.5 0.5 1.0
Ca 0.0 0.0 1.0
O  0.0 0.5 1.0
O  0.5 0.0 1.0
Ca 0.0 1.0 0.0
Ca 0.5 1.0 0.5
O  0.0 1.0 0.5
O  0.5 1.0 0.0
Ca 0.0 1.0 1.0
O  0.5 1.0 1.0
Ca 1.0 0.0 0.0
Ca 1.0 0.5 0.5
O  1.0 0.0 0.5
O  1.0 0.5 0.0
Ca 1.0 0.0 1.0
O  1.0 0.5 1.0
Ca 1.0 1.0 0.0
O  1.0 1.0 0.5
Ca 1.0 1.0 1.0
K_POINTS (automatic)
  11 11 11 1 1 1

Error:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        17
     from check_atoms : error #         1
     atoms #   1 and #   2 differ by lattice vector (-1, 1, 0) in crystal
axis
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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