<div dir="ltr"><div dir="ltr"><div>Dear James,</div><div><br></div><div>as the error message says forces are not implemented with lda_plus_u_kind = 1.</div><div>perform the relaxation using lda_plus_u_kind = 0 (switching off spin-orbit) and then you use ldau_kind = 1 on the relaxed structure. Hopefully spin-orbit does not give a large contribution to forces and stresses, so your equilibrium structure will be a reasonable one.</div><div><br></div><div>HTH,</div><div><br></div><div>Matteo</div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mer 9 nov 2022 alle ore 17:47 Sifuna James <<a href="mailto:sifunajames@gmail.com">sifunajames@gmail.com</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="ltr"><div style="font-family:georgia,serif;color:rgb(0,0,255)">Dear ALL,</div><div style="font-family:georgia,serif;color:rgb(0,0,255)"><br></div><div style="font-family:georgia,serif;color:rgb(0,0,255)">How do I go about this? <br></div><div style="font-family:georgia,serif;color:rgb(0,0,255)">I am having the flags below and I am performing a relaxation on monoclinic SrIrO3:</div><div style="font-family:georgia,serif;color:rgb(0,0,255)"> <span style="color:rgb(255,0,0)"><b>lda_plus_u=.true.<br> lda_plus_u_kind=1,Hubbard_U(1)=3.0<br> noncolin = .true.<br> lspinorb = .true.</b></span><br></div><div style="font-family:georgia,serif;color:rgb(0,0,255)">Unfortunately, the code is not happy. I am using versing 6.4.1 of the code. <br></div><div style="font-family:georgia,serif;color:rgb(0,0,255)">Below is the error <br></div><div style="font-family:georgia,serif;color:rgb(0,0,255)"> <span style="color:rgb(0,255,0)"><b>Error in routine force_hub (1):<br> forces in full LDA+U scheme are not yet implemented</b></span></div><div style="font-family:georgia,serif;color:rgb(0,0,255)"><br></div><div style="font-family:georgia,serif;color:rgb(0,0,255)">Any help? Is there a way I can compute forces in Quantum espresso when Spin Orbit & LDA+U are both activated?<br></div><div style="font-family:georgia,serif;color:rgb(0,0,255)"><br></div><div style="font-family:georgia,serif;color:rgb(0,0,255)">James Sifuna<br></div><div style="font-family:georgia,serif;color:rgb(0,0,255)">The Technical University of Kenya</div><div><div dir="ltr"><div dir="ltr"><font color="#888888">J.</font><div><div dir="ltr"><br><br><div><span></span></div></div></div></div></div></div></div>
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