<div dir="ltr"><div>I opened an input file which has two atomic positions(Ca 0.0 0.0 0.0, O 0.5 0.5 0.5) in X-crysden. Then it
showed me a structure with 27 atoms whose co-ordinates (read by atoms
info) are as follows:</div><div><div class="gmail-im"><div>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</div><div>I want to calculate the energy due to vacancy in quantum-espresso.<br></div></div></div><div>So, don't I have to include all this atomic positions and then remove one atom, while calculating energy due to vacancy?</div><div>If I include all the positions and calculate energy, it shows me the following error,</div><div><br></div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div>