<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none"><!-- p { margin-top: 0px; margin-bottom: 0px; }--></style>
</head>
<body dir="ltr" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Dear Dr. Gresch,<br>
</p>
<p><br>
</p>
<p>Thank you very much for developing the Z2pack. Recently I am learning to use Z2pack to investigate 1D GNRs. But I have some problems when I start the example of Bismuth by using QE6.6 with Wannier90 on HPC.<br>
</p>
<p><br>
</p>
<p>The error is: AttributeError: 'NoneType' object has no attribute 'find'. I checked it from the Internet, it seems there are many different reasons. I checked the position of 'find'. It is in this part:<br>
<br>
# Copying the lattice parameters from bi.save/data-file.xml into bi.win<br>
cell = ET.parse('scf/bi.save/<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">data-file-schema.xml</span>').find('CELL').find('DIRECT_LATTICE_VECTORS')<br>
unit = cell[0].attrib['UNITS']<br>
lattice = '\n '.join([line.text.strip('\n ') for line in cell[1:]])<br>
<br>
I checked the data-file.xml and found the 'cell' part but no 'DIRECT_LATTICE_VECTORS' part. So it is because of the absence of 'DIRECT_LATTICE_VECTORS' part that causes the error? Or you have better suggestions. I out the run.py and data-file.xml file in the
attachments. It will be great if you can have a check. <br>
</p>
<p><br>
</p>
<p>I also checked the example of the folder in z2pack and found that the Quantum Espresso version is 5.1.1, which is an older version compared with version 6.6. Therefore, the data-file.xml should be the data-file-schema.xml file (I just changed). Also the
content of the .xml file in version 5.1.1 is quite different from version 6.6. I cannot find the keyword '<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">DIRECT_LATTICE_VECTORS</span>' (you
can see it in the attachment). Also I'm not sure the following unit and lattice data will be correct. <br>
</p>
<p><br>
</p>
<p>So would you mind to check the run.py file for QE6.6? I found that I cannot do it by myself.</p>
<p><br>
</p>
<p>Thank you very much in advance. <br>
</p>
<p><br>
</p>
<p>Best regards,<br>
</p>
<p>Yubin<br>
</p>
<p><br>
</p>
<div id="Signature">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif; color:rgb(34,34,34); background-color:rgb(255,255,255)">
<span lang="EN-US">Dr. Yubin Fu</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif; color:rgb(34,34,34); background-color:rgb(255,255,255)">
<span lang="EN-US">Technische Universität Dresden<u></u><u></u></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif; color:rgb(34,34,34); background-color:rgb(255,255,255)">
<span lang="EN-US">Faculty of Science<u></u><u></u></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif; color:rgb(34,34,34); background-color:rgb(255,255,255)">
<span lang="EN-US">Department of Chemistry and Food Chemistry<u></u><u></u></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif; color:rgb(34,34,34); background-color:rgb(255,255,255)">
<span lang="EN-US">Chair of Moleculare Functional Materials<u></u><u></u></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif; color:rgb(34,34,34); background-color:rgb(255,255,255)">
<span lang="EN-US">Bergstraße 66<u></u><u></u></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif; color:rgb(34,34,34); background-color:rgb(255,255,255)">
New Chemistry Building, Room 253<u></u><u></u></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif; color:rgb(34,34,34); background-color:rgb(255,255,255)">
01069 Dresden<u></u><u></u></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif; background-color:rgb(255,255,255)">
<font color="#222222">Phone: </font><font>+49 351 463 4325</font>9<font color="#222222"><u></u></font></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif; background-color:rgb(255,255,255)">
<font color="#222222">E-Mail: </font><font>yubin.fu@tu-dresden.de</font></p>
</div>
</div>
</body>
</html>