<div dir="ltr"><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">Dear</div><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">I want to run the scf with LDA+U+SOC but unfortunately it shows forces are not implemented yet with LDA+U. Here i am attaching my input file kindly suggest me the changes that i need to do.</div><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large"> <span style="font-family:Arial,Helvetica,sans-serif;font-size:small">&control</span></div>calculation = 'scf'<br>prefix = 'Smo1_Sio1'<br>tprnfor = .true.<br>pseudo_dir = './',<br>outdir= './out60/'<br>verbosity = 'high'<br>forc_conv_thr = 1.0D-3<br>/<br>&system<br>ibrav = 0,<br>nat = 20,<br>ntyp = 6,<br>noncolin = .true.<br>lspinorb = .true.<br>starting_magnetization(3) = 0.5,<br>starting_magnetization(4) = 0.5,<br>starting_magnetization(5) = -0.5,<br>starting_magnetization(6) = -0.5,<br>lda_plus_u = .true.<br>lda_plus_u_kind = 1,<br>Hubbard_U(3) = 2.0,<br>Hubbard_U(4) = 2.0,<br>Hubbard_U(5) = 3.0,<br>Hubbard_U(6) = 3.0,<br>ecutwfc = 60.0<br>ecutrho = 500.0<br>occupations = 'smearing',<br>smearing = 'gaussian',<br>degauss = 0.01<br>/<br>&electrons<br>mixing_mode = 'plain',<br>mixing_beta = 0.1,<br>conv_thr = 1.D-4,<br>electron_maxstep = 500,<div>/<br>ATOMIC_SPECIES<br> Sr 87.62 Sr.rel-pz-spn-kjpaw_psl.1.0.0.UPF<br> O 15.99 O.rel-pz-n-kjpaw_psl.0.1.UPF<br> Ir1 192.217 Ir.rel-pz-n-kjpaw_psl.0.2.3.UPF<br> Ir2 192.217 Ir.rel-pz-n-kjpaw_psl.0.2.3.UPF<br> Mn1 54.938 Mn.rel-pz-spn-kjpaw_psl.0.3.1.UPF<br> Mn2 54.938 Mn.rel-pz-spn-kjpaw_psl.0.3.1.UPF<br>CELL_PARAMETERS {angstrom}<br>5.51 0.0 0.0<br>0.0 5.51 0.0<br>0.0 0.0 7.74<br>ATOMIC_POSITIONS {angstrom}<br>Sr 0.000000000 0.000000000 0.144579818<br>Sr 2.754999950 2.754999950 0.144579818<br>Sr 2.754999950 2.754999950 3.725419606<br>Sr 0.000000000 0.000000000 3.725419606<br>O 2.754999950 0.000000000 0.041776532<br>O 0.000000000 2.754999950 0.041779727<br>O 1.377499975 1.377499975 1.934999712<br>O 4.132499843 4.132499843 1.934999712<br>O 4.132499843 1.377499975 1.934999712<br>O 1.377499975 4.132499843 1.934999712<br>O 1.377499975 1.377499975 5.804998906<br>O 4.132499843 4.132499843 5.804998906<br>O 4.132499843 1.377499975 5.804998906<br>O 1.377499975 4.132499843 5.804998906<br>O 2.754999950 0.000000000 3.828222892<br>O 0.000000000 2.754999950 3.828219697<br>Mn1 2.754999950 0.000000000 1.934999712<br>Mn2 0.000000000 2.754999950 1.934999712<br>Ir1 2.754999950 0.000000000 5.804998906<br>Ir2 0.000000000 2.754999950 5.804998906<br>K_POINTS {automatic}<br>4 4 4 0 0 0</div><div><br><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="garamond, times new roman, serif">Best Regards,</font><div><font face="garamond, times new roman, serif">Soumyakanta Panda</font></div><div><font face="garamond, times new roman, serif">Research Scholar</font></div><div><font face="garamond, times new roman, serif">Nano Magnetism and Magnetic Materials Laboratory</font></div><div><font face="garamond, times new roman, serif">IIT Bhubaneswar </font></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 22, 2020 at 3:45 PM Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div>> It shows - " forces in full LDA+U scheme are not yet implemented". <br>
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<p>This is not an error. I think that from the message above it is clear enough why you cannot computed forces with DFT+U+SOC.<br>
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<p>Greetings,</p>
<p>Iurii<br>
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<div id="gmail-m_-3532701241478519915divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of SOUMYAKANTA PANDA via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Sent:</b> Tuesday, December 22, 2020 7:44:50 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] Error regarding LDA+U+SOC calculation</font>
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<div dir="auto">Dear Quantum espresso community
<div dir="auto"><br>
<div dir="auto">I found an error while doing scf with spin orbit coupling and Hubbard interaction with LDA potential.</div>
<div dir="auto">It shows - " forces in full LDA+U scheme are not yet implemented". </div>
<div dir="auto">I have added noncoline =.true. along with lspinorb =.true. and lda_plus_u_kind =1. In my input file but getting error in the output file.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Kindly suggest me something to get rid of this kind of error.</div>
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