<div class="iw_mail" dir="auto" style="font-size: 13px;"><div>Dear QE Community,</div><div><br></div><div>Hi.</div><div>I resolved the problem that gave rise to this question.</div><div>Now there is no problem in this respect.</div><div>Thanks.<br></div><div><br></div><div>Mahmoud Payami<div>NSTRI, AEOI</div><div>Tehran, Iran</div><div>Email: mpayami@aeoi.org.ir</div><div>Phone: +98(0)2182066504</div><div>------------------------------------<br></div></div><div><br></div><div class="iw-reply-block" dir="LTR" style="font-size: 13px;font-family:Roboto, Tahoma, Helvetica, sans-serif;line-height:normal;"><div style="margin:0;font-family:Roboto, Tahoma, Helvetica, sans-serif;font-size:13px;font-weight:300;line-height:150%;letter-spacing:normal;color:#333333;"><div style="display:none;margin:0;font-family:Roboto, Tahoma, Helvetica, sans-serif;font-size:13px;font-weight:300;line-height:150%;letter-spacing:normal;color:#333333;">----- Original Message -----</div><hr style="width:100%;padding:0;margin:10px 0;color:#888888;background-color:#888888;border-color:#DDDDDD;" width="100%" size="1">From: Mpayami via users (<a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica, sans-serif; font-size: 12px; font-weight: 300; line-height: 150%; color: rgb(0, 136, 204); text-decoration: none;">users@lists.quantum-espresso.org</a>)<br>Date: 19/10/1402 07:29<br>To: Quantum ESPRESSO users Forum (<a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica, sans-serif; font-size: 12px; font-weight: 300; line-height: 150%; color: rgb(0, 136, 204); text-decoration: none;">users@lists.quantum-espresso.org</a>)<br>Subject: <span style="font-family:Helvetica, sans-serif;font-size:12px;font-weight:300;line-height:150%;color:#333;text-decoration:none;font-weight:bold;">[QE-users] Best Hubbard occupation on the fly</span></div><br><div><div class="iw_mail" dir="auto" style="font-size: 13px;"><div>Dear QE Community,</div><div><br></div><div>Hello.</div><div>I am interested to know how can one find the best Hubbard occupations (or the best in a given model subspace ) in DFT+U on the fly?</div><div>The question arises from the fact that in an AIMD run which the system stays on BO-PES, within a DFT+U an update to occupation matrices is needed at each time-step. </div><div>Any comments is highly appreciated.</div><div><br></div><div>Best regards, and</div><div>BEST WISHES in this NEW YEAR</div><div><br><div>Mahmoud Payami</div><div>NSTRI, AEOI</div><div>Tehran, Iran</div><div>Email: <a href="mailto:mpayami@aeoi.org.ir">mpayami@aeoi.org.ir</a></div><div>Phone: +98(0)2182066504</div><div>------------------------------------</div></div></div><hr>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div></div>