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<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p>Dear Sergei,</p>
<p><br>
</p>
<p><span lang="en-US"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="2" face="Calibri,sans-serif"><span style="font-size:11pt;"><font color="#1F497D">> posting the input files would not help much</font></span></font></span><br>
</p>
<p><br>
</p>
<p>Well, for me it would help. Otherwise it is difficult/impossible to guess what exactly you are doing. For example, see my comments below.</p>
<p><br>
</p>
<p><span lang="en-US"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="2" face="Calibri,sans-serif"><span style="font-size:11pt;">> I run NSCF with SOC after the SCF run without SOC in QE-6.3 compiled with -D_OLDXML. It works well for
the unpolarized case.</span></font></span><br>
</p>
<p><br>
</p>
<p>This point is not clear to me. SOC can be used only when noncolin=.true., AFAIK. So how come you include SOC in the unpolarized case?</p>
<p><br>
</p>
<p><span lang="en-US"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="2" face="Calibri,sans-serif"><span style="font-size:11pt;">> When I expand this unpolarized case to DFT+U calculations for SCF and DFT+U+SOC for NSCF by adding U
for one type of atoms, NSCF ends up with error: ‘Error in routine read_scf (1): Reading ldaU ns’.</span></font></span><br>
</p>
<p><br>
</p>
<p>DFT+U with SOC can be done only when noncolin=.true., and only when lda_plus_u_kind = 1. Are you using that? I wanted to see this from your input...</p>
<p><br>
</p>
<p><span lang="en-US"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="2" face="Calibri,sans-serif"><span style="font-size:11pt;">> Where is the read_scf routine located?</span></font></span><br>
</p>
<p><br>
</p>
<p>Are you familiar with Fortran programming and basic Unix commands? By doing "<span>grep read_scf */*</span>" in the QE root you will immediately find that
<span>read_scf</span> is located in PW/src/<span>io_rho_xml.f90</span></p>
<p><br>
</p>
<p><span lang="en-US"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="2" face="Calibri,sans-serif"><span style="font-size:11pt;">> Are ldaU ns (occupancies) written in the occup.txt file in the outdir directory?</span></font></span><br>
</p>
<p><br>
</p>
<p>ns is written to <span lang="en-US"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="2" face="Calibri,sans-serif"><span style="font-size:11pt;">occup.txt</span></font></span>, but it is located in the temporary directory (defined
in your input via <span>"outdir</span>")</p>
<p><br>
</p>
<p><span lang="en-US"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="2" face="Calibri,sans-serif"><span style="font-size:11pt;">> If so, how can the sequence of the numbers in that file be interpreted?</span></font></span><br>
</p>
<p><br>
</p>
<p>Again, by using "grep" and the keyword "occup.txt" you will find that you should look in PW/src/<span>io_rho_xml.f90</span> on lines 81-108 in QE 6.6</p>
<p><br>
</p>
<p><span lang="en-US"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="2" face="Calibri,sans-serif"><span style="font-size:11pt;">> What is the possible reason for this error?</span></font></span><br>
</p>
<p><br>
</p>
<p>Without understanding what exactly you are doing (= looking at your input and output files), personally I cannot answer this question.<br>
</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<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 Sergei Butorin <sergei.butorin@physics.uu.se><br>
<b>Sent:</b> Friday, August 14, 2020 11:13:23 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Error of read_scf routine while reading ldaU ns</font>
<div> </div>
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<div class="WordSection1">
<p class="MsoNormal"><span style="color:#1F497D">Dear Iurii,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">As it turns out, posting the input files would not help much, because in the DFT+U case the noncolin flag leads to a change in the format of writing/reading of DFT+U occupations in the occup.txt file. It is unfortunate,
since in my opinion, the noncolin format could be as well used for all other cases, thus making it unified. Therefore, tricks similar to ForceTheorem are no possible in the DFT+U case without changing the code. My guess, it would be easy for the person who
programmed that because not so many changes are required while for me as an outsider, it would take some time to figure out all the dependencies in the code.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Sergei Butorin<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
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<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b>From:</b> users [mailto:users-bounces@lists.quantum-espresso.org]
<b>On Behalf Of </b>Timrov Iurii<br>
<b>Sent:</b> Thursday, 13 August 2020 20:13<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] Error of read_scf routine while reading ldaU ns<o:p></o:p></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div id="divtagdefaultwrapper">
<p><span style="font-family:"Calibri",sans-serif;color:black">Dear Sergei,<o:p></o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black">Can you provide please the input files of your calculations? This will help us to understand better what is the problem.<o:p></o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black">Greetings,<o:p></o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black">Iurii<o:p></o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
</div>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">STI - IMX - THEOS and NCCR - MARVEL</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">Swiss Federal Institute of Technology Lausanne (EPFL)</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><a href="http://people.epfl.ch/265334">http://people.epfl.ch/265334</a><o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="color:black">From:</span></b><span style="color:black"> users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> on behalf of Sergei Butorin <<a href="mailto:sergei.butorin@physics.uu.se">sergei.butorin@physics.uu.se</a>><br>
<b>Sent:</b> Thursday, August 13, 2020 8:04:42 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] Error of read_scf routine while reading ldaU ns</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif">
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif"> <o:p></o:p></span></p>
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<p class="MsoNormal">I run NSCF with SOC after the SCF run without SOC in QE-6.3 compiled with -D_OLDXML. It works well for the unpolarized case. When I expand this unpolarized case to DFT+U calculations for SCF and DFT+U+SOC for NSCF by adding U for one type
of atoms, NSCF ends up with error: ‘Error in routine read_scf (1): Reading ldaU ns’.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I guess my questions are rather for developers. Where is the read_scf routine located? Are ldaU ns (occupancies) written in the occup.txt file in the outdir directory? If so, how can the sequence of the numbers in that file be interpreted?
What is the possible reason for this error?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best regards,<o:p></o:p></p>
<p class="MsoNormal">Dr. Sergei Butorin<o:p></o:p></p>
<p class="MsoNormal">Uppsala University<o:p></o:p></p>
<p class="MsoNormal">Sweden<o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif"><br>
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