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<p><span style="font-size:11pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Dear
</span><font size="2"><span style="font-size:11pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Nuttachai</span></font><span style="font-size:11pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">,</span></p>
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<p>> <font size="2"><span style="font-size:10pt">... computing band structure without the two-step procedure, I got a metallic band structure, but with the two-step procedure, I got an insulator band gap...</span></font></p>
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<p>This is strange. Try to compare the total energies, magnetic moments, and other properties from the one-step and two-step procedures. Do these calculations converge to the same ground state? If you still do not manage to understand what is happening, please
share all relevant input and output files using e.g. Google Drive. Moreover, try to use the Quantum ESPRESSO input generator:
<a href="https://www.materialscloud.org/work/tools/qeinputgenerator" class="x_OWAAutoLink" id="LPlnk749706">
https://www.materialscloud.org/work/tools/qeinputgenerator</a></p>
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<p>HTH</p>
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<p>Iurii<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 Nuttachai Jutong <nuttachai.jutong@gmail.com><br>
<b>Sent:</b> Thursday, July 7, 2022 4:05:03 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] Proper scf input file for study SOC effect on magnetic insulator</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Dear Iurii,<br>
Thank you very much for your quick reply. However, computing band<br>
structure without the two-step procedure, I got a metallic band<br>
structure (please see 00_02-EuO.Primitive.SOC.PAW.O-nl.jpg), but with<br>
the two-step procedure, I got an insulator band gap (please see<br>
00_03-_EuO.Primitive.SOC-LDAU.PAW.O-nl.jpg). Do you have any comments<br>
on this?<br>
<br>
Best regards,<br>
Nuttachai<br>
<br>
----<br>
Dr. Nuttachai Jutong<br>
Researcher,<br>
Center of excellence in quantum technology, Faculty of Engineering,<br>
Chiang Mai University,<br>
Thailand<br>
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