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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Dear Mustafa,</span></p>
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<p><span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">>
</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Is it possible to calculate DFT+U with noncollinear?
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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Yes</span></p>
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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Currently, in Quantum ESPRESSO this is implemented in the framework of the
</span><span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Lichtenstein</span></span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;"> formulation.</span></p>
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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Please provide all the input and output files (using public shared folders, e.g.Google Drive) that show the problem.</span></p>
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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">HTH</span></p>
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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Iurii</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 Mustafa Özgür <MustafaOzgr@hotmail.com><br>
<b>Sent:</b> Tuesday, February 7, 2023 8:50:06 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Zero occupations of Hubbard levels</font>
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<span style="color:rgb(34, 34, 34);font-family:Arial, Helvetica, sans-serif;font-size:small;background-color:rgb(255, 255, 255);display:inline !important" class="ContentPasted0">Hi, </span>
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I'm trying DFT+U calculation with spin orbit and noncollinear. However the current working version is giving the "<span style="color:rgb(0, 0, 0)" class="ContentPasted0">Hubbard manifold with zero occupations is not allowed" error.
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<span style="color:rgb(0, 0, 0)" class="ContentPasted0">Then I downloaded the developed version. It is</span> not giving any error anymore but occupation of hubbard levels are still zero for nscf calculation but not for scf calculation.</div>
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<div class="ContentPasted0"> Number of occupied Hubbard levels = 3.6094 for last iteration of scf<br class="ContentPasted0">
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<div class="ContentPasted0"> Number of occupied Hubbard levels = 0.0000 for nscf<br class="ContentPasted0">
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Is it possible to calculate DFT+U with noncollinear? I mean is this the problem? or something else. <span style="color:rgb(0, 0, 0)" class="ContentPasted0">Here I attached scf and nscf inputs and outputs.
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Best Regards,</div>
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Mustafa.</div>
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<div class="ContentPasted0">Mustafa Ozgur</div>
<div class="ContentPasted0">PhD Student</div>
<div class="ContentPasted0">ESOGU, Turkey</div>
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