<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">It seems to me that the input positions are wrong. For example O25 and Ti27 positions are:<div class=""> O 0.50000 0.85806 0.30060</div><div class="">Ti 0.50001 0.67902 0.33161</div><div class=""><br class=""></div><div class="">Their distance is about 1 A, whereas Ti-O bond length is, as far as I remember, typically twice.</div><div class=""><br class=""></div><div class="">It is a good habit to visualise a structure (using for example XCrysDen) before attempting any calculation,</div><div class="">because in typical cases where two or more atoms are too close to each other or even overlap the sci</div><div class="">cycles would never (or quite hardly) converge.</div><div class=""><br class=""></div><div class="">Moreover, What I would do is try first the simplest run (e.g. calculation=‘sci’), removing all flags that could/should be set</div><div class="">only if you thing you need them (mixing_mode, diagonalization, mixing_ndim).</div><div class=""><br class=""></div><div class="">conv_thr seems too high.</div><div class=""><br class=""></div><div class="">Do you have norm conserving pseudo potentials? In the case remove ecutrho.</div><div class=""><br class=""></div><div class="">The k-point sampling along x and y directions is most probably insufficient for obtaining converged results, I would start</div><div class="">with a 4x4x1 k-point grid at least.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 7 Sep 2017, at 18:58, Andrey Chibisov <<a href="mailto:andreichibisov@yandex.ru" class="">andreichibisov@yandex.ru</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class=""><div style="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);" class="">Dear Colleagues.</div><div style="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);" class="">I am studing the TiO2(101) surface. But during the structure relaxation the total energy do not converge.</div><div style="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);" class="">I<span class=""> </span><span style="border-bottom:1px dotted;color:#666699;cursor:pointer;margin-left:16px;text-decoration:none;white-space:nowrap;" class="">attach</span><span class=""> </span>the input file.</div></div><div class=""> </div><div class="">-- <br class="">Best regards,<br class="">Andrey Chibisov. Ph.D.<br class="">Numerical method of mathematical physics Laboratory,<br class="">Computational Center, Russian Academy of Sciences.<br class="">Khabarovsk, Russia<br class="">Web page: <a href="https://www.researchgate.net/profile/A_Chibisov" class="">https://www.researchgate.net/profile/A_Chibisov</a></div><div class=""><a href="http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en" class="">http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en</a></div><div class=""> </div><span id="cid:9032A811-B7DD-449B-B530-087852ACE2FA"><TiO2.in></span>_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></blockquote></div><br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.fisica.unina.it/~cantele" class="">http://people.fisica.unina.it/~cantele</a><br class=""></div>
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