Dear Ali Kazempour:<br><br>
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<td valign="top">I want to know if espresso can do charged vacancy calculation or not? I know about isolated atoms but I am not sure about big bulk supercell?<br></td></tr></tbody></table></blockquote>
<div>I found the following content at <a href="http://ammin.geoscienceworld.org/cgi/content/full/91/4/511">http://ammin.geoscienceworld.org/cgi/content/full/91/4/511</a></div>
<div>"First-principles calculations within the local density and pseudopotential<sup> </sup>approximations were performed to investigate the effects of<sup> </sup>pressure on the energetics and structural behavior of <em><strong>charged<sup> </sup>vacancy</strong></em> defects in MgO. The simulations were <em><strong>performed for a<sup> </sup>supercell</strong></em> containing 216 atoms with their positions being fully<sup> </sup>optimized.Calculations were performed using the parallel code <em><strong>PWscf </strong></em>"</div>
<div>As I never did this kind of calculation, I can not give you more advice :)</div></div>
<div></div><br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br>