<div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:normal;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">Dear Colleagues.</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:normal;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">I am studing the TiO2(101) surface. But during the structure relaxation the total energy do not converge.</div><div style="color:rgb(0,0,0);font-family:Arial,sans-serif;font-size:15px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:normal;text-align:start;text-transform:none;white-space:normal;background-color:rgb(255,255,255);">I<span> </span><span style="border-bottom:1px dotted;color:#666699;cursor:pointer;margin-left:16px;text-decoration:none;white-space:nowrap;">attach</span><span> </span>the input file.</div></div><div> </div><div>-- <br />Best regards,<br />Andrey Chibisov. Ph.D.<br />Numerical method of mathematical physics Laboratory,<br />Computational Center, Russian Academy of Sciences.<br />Khabarovsk, Russia<br />Web page: https://www.researchgate.net/profile/A_Chibisov</div><div>http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en</div><div> </div>