<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<!--[if !mso]><style>v\:* {behavior:url(#default#VML);}
o\:* {behavior:url(#default#VML);}
w\:* {behavior:url(#default#VML);}
.shape {behavior:url(#default#VML);}
</style><![endif]-->
<title>Page Title</title>
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Times;
panose-1:2 2 6 3 5 4 5 2 3 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:#0563C1;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:#954F72;
text-decoration:underline;}
p
{mso-style-priority:99;
margin:0cm;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
p.msonormal0, li.msonormal0, div.msonormal0
{mso-style-name:msonormal;
margin:0cm;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
span.EmailStyle18
{mso-style-type:personal;
font-family:"Calibri",sans-serif;
color:windowtext;}
span.EmailStyle20
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-US" link="#0563C1" vlink="#954F72">
<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>
<div>
<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>
<div id="Signature">
<div id="divtagdefaultwrapper">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper">
<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>
<div name="divtagdefaultwrapper">
<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>
</div>
<div name="divtagdefaultwrapper">
<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>
</div>
<div name="divtagdefaultwrapper">
<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>
</div>
<div name="divtagdefaultwrapper">
<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>
</div>
</div>
</div>
</div>
</div>
<div class="MsoNormal" align="center" style="text-align:center"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">
<hr size="3" width="98%" align="center">
</span></div>
<div id="divRplyFwdMsg">
<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>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif"> <o:p></o:p></span></p>
</div>
</div>
<div>
<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>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här:
<a href="http://www.uu.se/om-uu/dataskydd-personuppgifter/">http://www.uu.se/om-uu/dataskydd-personuppgifter/</a>
<br>
<br>
E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here:
<a href="http://www.uu.se/en/about-uu/data-protection-policy">http://www.uu.se/en/about-uu/data-protection-policy</a>
<o:p></o:p></span></p>
</div>
</div>
</body>
</html>