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<div dir="ltr" data-setdir="false">Hello again,</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I am still waiting for a support for my issue.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Thank you</div><div dir="ltr" data-setdir="false">D<br></div><div><br></div>
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<div><b>From:</b> David Kostov <dkca@yahoo.com></div><div><b>To:</b> Quantum ESPRESSO Users Forum <users@lists.quantum-espresso.org></div><div><b>Sent:</b> Friday, September 20, 2019, 5:24:39 p.m. CST</div><div><b>Subject:</b> Can we do LDA+U with SOC for FM/AFM systems in QE</div><div><br></div>
<div><div id="ydp34991c34yiv2069370604"><div><div class="ydp34991c34yiv2069370604ydpe1f4e909yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div id="ydp34991c34yiv2069370604ydpe1f4e909yiv6373690336"><div><div class="ydp34991c34yiv2069370604ydpe1f4e909yiv6373690336yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr">Dear QE community <br></div><div dir="ltr"><br></div><div dir="ltr">I wanted to structure optimization for my system considering both Hub-U and SOC. But I am getting the following error with vc-relax. <br></div><div dir="ltr"><br></div><div dir="ltr"><div>Error in routine force_hub (1):<br> forces in full LDA+U scheme are not yet implemented<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br></div><div><br></div><div><br></div><div dir="ltr"><span>This is a ferromagnetic system. I</span>n the scf.in I have defined :</div><div dir="ltr"><br></div><div dir="ltr"><div> starting_magnetization(1)=0.5,<br> starting_magnetization(2)=0.0,<br> lda_plus_u = .true.,<br> lda_plus_u_kind = 1,<br> Hubbard_U(1) = 4.00,<br> noncolin= .true.<br><div> lspinorb= .true.</div><div><br></div><div dir="ltr">I have not defined nspin there. Can someone please let me know what is wrong with my input?<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div></div><div dir="ltr"><div dir="ltr">I tried removing "lda_plus_u = .true.," and "lda_plus_u_kind = 1" , Then it works, but I noticed vc-relax calculation has finished in a one cycle (it has directly given the final structure) and it is the experimental structure which is in the scf.in. I am doubtful about that results too. <br></div><div dir="ltr"><br></div><div dir="ltr">I appreciate your support to this problem. If I brief my system again, it is FM and I need to include both Hub-U and SOC.</div><div dir="ltr"><br></div><div dir="ltr">Thank you</div><div dir="ltr">D.<br></div><div><br></div></div></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div><div dir="ltr"><br></div><div><br></div><br></div></div></div></div></div></div></div>
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