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<p>Dear <span lang="en-GB"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,sans-serif"><span style="font-size:12pt;"><font size="2"><span style="font-size:11pt;">Ignacio Martin Alliati</span></font></span></font></span>,</p>
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<p>I think your email should go into the QE-users mailing list and not in the QE-developers mailing list.</p>
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<p>Please read carefully the instructions on how to ask questions on the QE forums:</p>
<p><a href="https://www.quantum-espresso.org/forum" class="OWAAutoLink" id="LPlnk605832" previewremoved="true">https://www.quantum-espresso.org/forum</a></p>
<p>In particular, you should provide input and output files.</p>
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<p><span lang="en-GB"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,sans-serif"><span style="font-size:12pt;"><font size="2"><span style="font-size:11pt;">> However, Run3 and Run4 (GGA+U) show a huge impact of SOC.
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<p>Isn't it the effect of the +U correction? Did you check the PDOS with and without +U? Try to apply +U without SOC and see what you obtain.</p>
<p>I am not familiar with DFT+U in the noncollinear case, so maybe other QE developers can help you with this.</p>
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<p><span lang="en-GB"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="3" face="Calibri,sans-serif"><span style="font-size:12pt;"><font size="2"><span style="font-size:11pt;">> Also, in Run4, with a different number of cores, I get
NaN instead of 0.000 when reading the Hubbard data. Do you know what may be causing this?</span></font></span></font></span><br>
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<p>This seems to be a problem. In this case, you should open an issue on Gitlab and provide all necessary information that the QE developers can reproduce your problem.</p>
<p><a href="https://gitlab.com/QEF/q-e/-/issues" class="OWAAutoLink" id="LPlnk227842" previewremoved="true">https://gitlab.com/QEF/q-e/-/issues</a></p>
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<p>Greetings,</p>
<p>Iurii<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> developers <developers-bounces@lists.quantum-espresso.org> on behalf of Ignacio Alliati <ialliati01@qub.ac.uk><br>
<b>Sent:</b> Tuesday, April 20, 2021 12:27:48 PM<br>
<b>To:</b> developers@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-developers] DFT+U+SOC band structure</font>
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<p class="MsoNormal"><span style="font-size:11.0pt">Dear QE developers,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I’m using PWSCF v.6.5 to address the effect of SOC in the band structure of bulk MnPS3. I’m comparing 4 runs, namely<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Fig1_GGA.pdf: PBEsol without U<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Run1 (Orange curve): Ncl without SOC<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Run2 (Blue curve): Ncl with SOC<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Fig2_GGA+U.pdf: PBEsol with U=2.7 eV<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Run3 (Orange curve): Ncl without SOC<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Run4 (Blue curve): Ncl with SOC<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Run1 and Run2 (GGA) show a small impact of SOC, as expected. However, Run3 and Run4 (GGA+U) show a huge impact of SOC. Do you think this is physical?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I tend to think it is not, and that Run4 is not being shifted as expected by the Hubbard correction. I believe the reason may have to do with the following.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">In Run3:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Courier New"">[Run3]$ grep 'Hub. E' stdoutscf | tail -n 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Courier New"">Hub. E (dc, noflip, flip, total) 5.0002 5.0996 -0.0000 0.0994<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Courier New"">[Run3]$ grep 'Hub. E' stdoutnscf
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Courier New"">Hub. E (dc, noflip, flip, total) 5.0002 5.0996 -0.0000 0.0994<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">But in Run4:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Courier New"">[Run4]$ grep 'Hub. E' stdoutscf | tail -n 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Courier New"">Hub. E (dc, noflip, flip, total) 5.0003 5.0999 -0.0002 0.0995<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Courier New"">[Run4]$ grep 'Hub. E' stdoutnscf
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Courier New"">Hub. E (dc, noflip, flip, total) 0.0000 0.0000 0.0000 0.0000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Also, in Run4, with a different number of cores, I get NaN instead of 0.000 when reading the Hubbard data. Do you know what may be causing this?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thanks in advance,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Ignacio Martin Alliati<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">-----------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">PhD student<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Maths and Physics<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Queen’s University Belfast.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Courier New""><o:p> </o:p></span></p>
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