<div dir="ltr"><div>Dear <span style="font-size:13px">Mahmoud,</span></div><div><span style="font-size:13px"><br></span></div><div><span style="font-size:13px">occupation='from_input' refers to the occupation of the Kohn-Sham states, not to the occupation matrices of the Hubbard part.</span></div><div><span style="font-size:13px">As far as I know there is no flag to read those matrices only. However the code reads them when you restart a DFT+U calculation from an existing</span></div><div><span style="font-size:13px">charge density. so I would try </span><span style="font-size:13px">instead </span><span style="font-size:13px">to set startingpot = 'file'.</span></div><div><span style="font-size:13px"><br></span></div><div><span style="font-size:13px">Best,</span></div><div><span style="font-size:13px"><br></span></div><div><span style="font-size:13px">Matteo</span></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno dom 8 gen 2023 alle ore 16:24 Mpayami via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto" style="font-size:13px"><div>Dear All,</div><div><br></div><div>I pose the question of my last post in another way:<br></div><div>In a DFT+U scheme, I do a vc-relax calculation with an input in which I had set the values for starting_ns_eigenvalue().</div><div>In a certain case, the last scf on top of BFGS optimization gives reasonable results. Sometime ago Dr Iurii Timrov pointed out that the last scf uses the self-consistent occupation matrices resulted from last step of BFGS optimization.</div><div>Now I would like to repeat the last scf manually, what the code automatically executes. To this end, I use ibrav=0, and insert the CELL_PARAMETERS as well as the ATOMIC_POSITIONS form the "final coordinates" in vc-relax. In addition, for the "occupation" I specify occupations='from_input' as stated in the DOC. Unfortunately, I get SEGMENTATION FAULT error.</div><div>Could anybody please help to manage this issue?</div><div><br></div><div>Best regards,</div><div>Mahmoud Payami</div><div><br></div><div>NSTRI, AEOI, IRAN</div><div><a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a> <br></div><div><div><br></div></div><div><br></div><div dir="LTR" style="font-size:13px;font-family:Roboto,Tahoma,Helvetica,sans-serif;line-height:normal"><div style="margin:0px;font-family:Roboto,Tahoma,Helvetica,sans-serif;font-size:13px;font-weight:300;line-height:150%;letter-spacing:normal;color:rgb(51,51,51)"><div style="display:none;margin:0px;font-family:Roboto,Tahoma,Helvetica,sans-serif;font-size:13px;font-weight:300;line-height:150%;letter-spacing:normal;color:rgb(51,51,51)">----- Original Message -----</div><hr style="width:100%;padding:0px;margin:10px 0px;color:rgb(136,136,136);background-color:rgb(136,136,136);border-color:rgb(221,221,221)" 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" target="_blank">users@lists.quantum-espresso.org</a>)<br>Date: 18/10/1401 16:58<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" target="_blank">users@lists.quantum-espresso.org</a>)<br>Cc: <a href="mailto:mahmoud.payami@gmail.com" style="font-family:Helvetica,sans-serif;font-size:12px;font-weight:300;line-height:150%;color:rgb(0,136,204);text-decoration:none" target="_blank">mahmoud.payami@gmail.com</a><br>Subject: <span style="font-family:Helvetica,sans-serif;font-size:12px;line-height:150%;color:rgb(51,51,51);text-decoration:none;font-weight:bold">[QE-users] disordered values for "starting_ns_eigenvalue(m, ispin, itype)"</span></div><br><div><div dir="auto" style="font-size:13px"><div>Dear All,</div><div><br></div><div>I am using QE-7.1. In a DFT+U calculation, when I specify the values for "starting_ns_eigenvelue(m,ispin,itype)" in a certain order, then in the scf cycle, after iteration #1, the WARNING !!! appears that warns about modification according to specified starting_ns_eigenvalue().</div><div>But the order of the modified eigenvalues are not the same as the ones specified in the input. Their magnetic quantum numbers "m" are changed.</div><div>Is there any bug with this issue?</div><div>Any comments is highly appreciated.</div><div><br></div><div>Best,</div><div>Mahmoud Payami</div><div><br></div><div>NSTRI, AEOI, IRAN</div><div><a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a></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" target="_blank">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div></div>
_______________________________________________<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" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div>Matteo Cococcioni<br></div><div>Department of Physics<br></div>University of Pavia<br>Via Bassi 6, I-27100 Pavia, Italy<br>tel +39-0382-987485<br><div>e-mail <a href="mailto:matteo.cococcioni@unipv.it" target="_blank">matteo.cococcioni@unipv.it</a></div></div></div></div></div></div></div></div>