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<p>Dear Aleksandra,</p>
<p><br>
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<p>Quantum ESPRESSO 6.7 does not support DFT+U+V with the noncollinear spin polarization (only the collinear case is currently supported). Work is in progress to generalize DFT+U+V to the noncollinear and spin-orbit case.</p>
<p><br>
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<p>Greetings,</p>
<p>Iurii <br>
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<p>P.S.: Please do not forget to sign your post with your name and affiliation.<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Aleksandra Oranskaia <aleksandra.oranskaia@kaust.edu.sa><br>
<b>Sent:</b> Wednesday, June 30, 2021 2:01:26 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] dft+u+v with spin-orbit</font>
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<div>Dear users and developers,<br>
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Is it technically possible to mk calculations for dft+u+v accounting for spin-orbit coupling (using qe-6.7 compiled for u-correction for l=1)?<br>
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<div>Using u and v values obtained by hp.x (with scalar relativistic pseudos) and these lines (for fully relativistic preudos):</div>
lda_plus_u = .True.<br>
lda_plus_u_kind = 2<br>
U_projection_type = 'ortho-atomic'<br>
<div> Hubbard_parameters = 'file'</div>
<div> lspinorb = .true.<br>
noncolin = .true.</div>
<div>?</div>
<div><br>
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<div>I am getting this error (preudos are ok for calculations with no Hubbard correction, they describe electrons on desired l level):</div>
<div>Error in routine offset_atom_wfc (1):<br>
wrong offset: your pseudopotential file for atomic species 1 likely does not contain the needed atomic wavefunctions</div>
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