<html><body><div style="font-family: times new roman, new york, times, serif; font-size: 12pt; color: #000000"><div>Dear Dr. Andrey <br></div><div><br></div><div><span id="result_box" lang="en"><span><span id="result_box" class="short_text" lang="en"><span>In some difficult cases of convergence. I used of <em>degauss = 0.05D0 v</em>alue. </span></span></span></span></div><div><span id="result_box" lang="en"><span><span id="result_box" class="short_text" lang="en"><span><span id="result_box" lang="en"><span>I work with N-doped-graphene system and this has worked for me.</span></span></span></span><br></span></span></div><div><span lang="en"><span><span class="short_text" lang="en"><span><br></span></span></span></span></div><div><span lang="en"><span><span class="short_text" lang="en"><span><span id="result_box" class="short_text" lang="en"><span>I hope that this can help you.</span></span></span></span></span></span></div><div><span lang="en"><span><span class="short_text" lang="en"><span><span class="short_text" lang="en"><span><br></span></span></span></span></span></span></div><div><span lang="en"><span><span class="short_text" lang="en"><span><span class="short_text" lang="en"><span>Best regards,<br></span></span></span></span></span></span></div><div> </div><div>Christian A. Celaya <br></div><hr id="zwchr"><div style="color:#000;font-weight:normal;font-style:normal;text-decoration:none;font-family:Helvetica,Arial,sans-serif;font-size:12pt;" data-mce-style="color: #000; font-weight: normal; font-style: normal; text-decoration: none; font-family: Helvetica,Arial,sans-serif; font-size: 12pt;"><b>De: </b>"Andrey Chibisov" <andreichibisov@yandex.ru><br><b>Para: </b>"Quantum Espresso users Forum" <users@lists.quantum-espresso.org><br><b>Enviados: </b>Miércoles, 23 de Mayo 2018 13:08:05<br><b>Asunto: </b>Re: [QE-users] P-doped Silicon+Electric Field+noncolin does not converge<br><div><br></div><div><div>Dear Christian,</div><div>I tried to change beta mixing =0.6 and I found out that the convergence didn't achive appropriate value.</div></div><div> </div><div>23.05.2018, 00:29, "Christian A. Celaya López" <acelaya@iim.unam.mx>:</div><div>> Hi Dr. Andrey</div><div>></div><div>> Try modifying your beta mixing = 0.3-0.7, in that range.</div><div>></div><div>> I think that can help you.</div><div>></div><div>> Best regards,</div><div>></div><div>> Christian A. Celaya</div><div>></div><div>> ----- Mensaje original -----</div><div>> De: "Andrey Chibisov" <andreichibisov@yandex.ru></div><div>> Para: users@lists.quantum-espresso.org</div><div>> Enviados: Martes, 22 de Mayo 2018 4:17:59</div><div>> Asunto: [QE-users] P-doped Silicon+Electric Field+noncolin does not converge</div><div>></div><div>> Dear Colleagues,</div><div>> I try to find a 'scf' state for 'P-doped Silicon+Electric Field+noncolin' system.</div><div>> But this system converge very slowly. Indeed, after 100 electronic cycles I can't find the convergence.</div><div>> Please, help me. Were was I wrong?</div><div>></div><div>> --</div><div>> Best regards,</div><div>> Dr. Andrey Chibisov, Ph.D.</div><div>> Senior Researcher,</div><div>> Laboratory of Numerical Methods in Mathematical Physics,</div><div>> Computational Centre of the Russian Academy of Sciences.</div><div>> Khabarovsk, Russia</div><div>> 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><div>> _______________________________________________</div><div>> users mailing list</div><div>> users@lists.quantum-espresso.org</div><div>> https://lists.quantum-espresso.org/mailman/listinfo/users</div><div>> _______________________________________________</div><div>> users mailing list</div><div>> users@lists.quantum-espresso.org</div><div>> https://lists.quantum-espresso.org/mailman/listinfo/users</div><div> </div><div>-- </div><div>Best regards,</div><div>Dr. Andrey Chibisov, Ph.D.</div><div>Senior Researcher,</div><div>Laboratory of Numerical Methods in Mathematical Physics,</div><div>Computational Centre of the Russian Academy of Sciences.</div><div>Khabarovsk, Russia</div><div>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><br>_______________________________________________<br>users mailing list<br>users@lists.quantum-espresso.org<br>https://lists.quantum-espresso.org/mailman/listinfo/users</div><div><br></div></div></body></html>