<div dir="ltr"><div>Dear Matteo,</div><div><br></div><div>Thank you for the reply.</div><div><br></div><div>I upload my input and output files into the attachment. Would you please have a look at them? The calculation just stopped after it responded to me with the error message.</div><div><br></div><div>Would you please give me some suggestions on the solution?</div><div><br></div><div>Kind regards,</div><div><br></div><div>Kenan Song<br></div></div><br><div class="gmail_quote"><div class="gmail_attr" dir="ltr">On Mon, Jul 8, 2019 at 8:57 AM Matteo Cococcioni <<a href="mailto:matteo.cococcioni@unipv.it">matteo.cococcioni@unipv.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr"><div dir="ltr"><br></div><div>Dear Kieran,</div><div><br></div><div>no, this means that you cannot compute forces (nr stresses, I suppose) with LDA+U and non-collinear magnetism. You can still run the calculation and get the total energy and other quantities pertaining to the ground state. But you cannot do structural optimization.</div><div><br></div><div>Best regards,</div><div><br></div><div>Matteo<br></div><div><br></div><div><div class="gmail_quote"><div class="gmail_attr" dir="ltr">Il giorno dom 7 lug 2019 alle ore 15:01 Kenan Song <<a href="mailto:kenan.song@kaust.edu.sa" target="_blank">kenan.song@kaust.edu.sa</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr"><div>Dear All,</div><div><br></div><div>I would like to make an enquiry. My system is antiferromagnetic and the spin orbit coupling coupling effect is quite strong. Furthermore, I also have <i>d</i>-shell electrons inside the system.</div><div><br></div><div>Therefore, I need to use LDA+U correction on the <i>d</i> electron in the non-collinear calculation and set up the magnetism for the system. However, Quantum Espresso code responded to me with an error message below.</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine force_hub (1):<br> forces in full LDA+U scheme are not yet implemented<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>Does it mean that Quantum Espresso code cannot work with both spin orbit coupling and LDA+U included case?</div><div><br></div><div>Any answer would be appreciated.</div><div><br></div><div>Kind regards,</div><div><br></div><div>Kieran<br></div></div>
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