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Hi <span style="font-family:Calibri, sans-serif;font-size:14.6667px;background-color:rgb(255, 255, 255);display:inline !important" class="ContentPasted1">Iurii,</span></div>
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<span style="font-family:Calibri, sans-serif;font-size:14.6667px;background-color:rgb(255, 255, 255);display:inline !important" class="ContentPasted1">Thanks for the fast reply. Here is the Google Drive link.</span></div>
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<a href="https://drive.google.com/drive/folders/1JjcbGerQrt7bvPqanKwXT29m7jIGKmId?usp=sharing" id="OWA2a56a47e-d037-58c5-d74b-18c74108362c" class="OWAAutoLink" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; pointer-events: auto;">https://drive.google.com/drive/folders/1JjcbGerQrt7bvPqanKwXT29m7jIGKmId?usp=sharing</a><br>
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Mustafa.</div>
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<div class="x_ContentPasted0 ContentPasted2" style="margin:0px">Mustafa Ozgur</div>
<div class="x_ContentPasted0 ContentPasted2" style="margin:0px">PhD Student</div>
<span class="x_ContentPasted0 ContentPasted2" style="margin:0px">ESOGU, Turkey</span></font></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>Gönderen:</b> Iurii TIMROV via users <users@lists.quantum-espresso.org> adına users <users-bounces@lists.quantum-espresso.org><br>
<b>Gönderildi:</b> 7 Şubat 2023 Salı 13:14<br>
<b>Kime:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Konu:</b> Re: [QE-users] Zero occupations of Hubbard levels</font>
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<span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Dear Mustafa,</span></p>
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<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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<span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Yes</span></p>
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<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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<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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<span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">HTH</span></p>
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<span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Iurii</span><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="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><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 class="x_ContentPasted0" style="color:rgb(34,34,34); font-family:Arial,Helvetica,sans-serif; font-size:small; background-color:rgb(255,255,255); display:inline!important">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 class="x_ContentPasted0" style="color:rgb(0,0,0)">Hubbard manifold with zero occupations is not allowed" error.
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<span class="x_ContentPasted0" style="color:rgb(0,0,0)">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="x_ContentPasted0"> Number of occupied Hubbard levels = 3.6094 for last iteration of scf<br class="x_ContentPasted0">
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<div class="x_ContentPasted0"> Number of occupied Hubbard levels = 0.0000 for nscf<br class="x_ContentPasted0">
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Is it possible to calculate DFT+U with noncollinear? I mean is this the problem? or something else. <span class="x_ContentPasted0" style="color:rgb(0,0,0)">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="x_ContentPasted0">Mustafa Ozgur</div>
<div class="x_ContentPasted0">PhD Student</div>
<div class="x_ContentPasted0">ESOGU, Turkey</div>
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