<div dir="ltr"><div>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.</div><div><br></div><div>Input file:</div><div>&control<br>    calculation = 'scf',<br>    prefix = '9.1334'<br>    tstress= .true.<br>    tprnfor= .true.<br>    outdir = '/home/userpooja/cao.oct/'<br>    pseudo_dir = '/home/userpooja/cao.oct/pseudo/'<br> /<br> &system<br>    ibrav =  2,<br>    celldm(1) = 9.1334,<br>    nat =  27,<br>    ntyp = 2,<br>    ecutwfc = 100,<br>/<br>&electrons<br>    mixing_beta = 0.7<br> /<br><br>ATOMIC_SPECIES<br><br>Ca 40.078  Ca.pbe-nsp-van.UPF<br>O 15.999 O.pbe-van_ak.UPF<br><br>ATOMIC_POSITIONS (alat)<br>Ca 0.5 0.5 0.0<br>Ca 0.0 0.0 0.0<br>Ca 0.5 0.0 0.5<br>Ca 0.0 0.5 0.5<br>O  0.0 0.0 0.5<br>O  0.5 0.5 0.5<br>O  0.0 0.5 0.0<br>O  0.5 0.0 0.0<br>Ca 0.5 0.5 1.0<br>Ca 0.0 0.0 1.0<br>O  0.0 0.5 1.0<br>O  0.5 0.0 1.0<br>Ca 0.0 1.0 0.0<br>Ca 0.5 1.0 0.5<br>O  0.0 1.0 0.5<br>O  0.5 1.0 0.0<br>Ca 0.0 1.0 1.0<br>O  0.5 1.0 1.0<br>Ca 1.0 0.0 0.0<br>Ca 1.0 0.5 0.5<br>O  1.0 0.0 0.5<br>O  1.0 0.5 0.0<br>Ca 1.0 0.0 1.0<br>O  1.0 0.5 1.0<br>Ca 1.0 1.0 0.0<br>O  1.0 1.0 0.5<br>Ca 1.0 1.0 1.0<br>K_POINTS (automatic)<br>  11 11 11 1 1 1</div><div><br></div><div>Error: <br></div><div><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #        17<br>     from check_atoms : error #         1<br>     atoms #   1 and #   2 differ by lattice vector (-1, 1, 0) in crystal axis<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div></div>